Entering Gaussian System, Link 0=g16 Input=isavuconazole_2113413_APFD_opt_water.com Output=isavuconazole_2113413_APFD_opt_water.log Initial command: /opt/g16/l1.exe "/tmp/Gau-19777.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= 19779. 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 4-Apr-2023 ****************************************** %mem=3000mb %nproc=4 Will use up to 4 processors via shared memory. ---------------------------------------------------------------------- # apfd/6-31g(d,p) nosymm opt=vtight freq int=ultrafine scrf(cpcm, solv ent=water) ---------------------------------------------------------------------- 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=1,74=-44,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=1/2; 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=1,74=-44,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=1/2; 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 2.2041 5.3191 7.7714 F -0.04644 7.40165 1.27888 F 3.01642 10.14598 4.86345 O 2.70199 5.90655 5.08713 H 1.74337 5.75939 5.06788 N 4.76251 6.21432 1.51164 N 4.76268 8.21786 2.56959 N 4.67776 7.20584 3.46216 N 1.89283 7.69903 8.79185 N -0.12244 9.18283 15.96934 C 4.81533 7.56981 1.42158 C 4.66477 6.02384 2.81038 C 4.42634 7.48083 4.84904 C 2.92748 7.30053 5.18577 C 2.07358 8.09293 4.13631 C 1.3309 7.38988 3.18405 C 0.66322 8.0892 2.18616 C 0.65608 9.49084 2.16142 C 1.43236 10.13181 3.09097 C 2.15651 9.48332 4.04586 C 2.57322 7.82466 6.51529 C 2.21554 7.09817 7.64194 C 1.7626 5.47781 9.40622 C 1.65073 6.81647 9.77794 C 1.27884 7.30201 11.1144 C 1.20834 6.44174 12.21871 C 0.84794 6.92139 13.46874 C 0.5532 8.28176 13.63408 C 0.62769 9.15165 12.53719 C 0.98859 8.66243 11.2913 C 0.18073 8.77983 14.92193 H 4.90297 8.0956 0.48058 H 4.58381 5.07654 3.32348 H 1.32629 6.30669 3.14588 H -0.00451 10.00805 1.46661 H 2.57773 8.90138 6.64518 H 1.58578 4.60171 10.01647 H 1.45026 5.38816 12.11182 H 0.79673 6.2532 14.32296 H 0.40057 10.20494 12.67144 H 1.05101 9.32578 10.43469 H 4.73592 8.50659 5.04235 H 5.00169 6.79391 5.47693 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,22) 1.7838 estimate D2E/DX2 ! ! R2 R(1,23) 1.7008 estimate D2E/DX2 ! ! R3 R(2,17) 1.3414 estimate D2E/DX2 ! ! R4 R(3,20) 1.3591 estimate D2E/DX2 ! ! R5 R(4,5) 0.97 estimate D2E/DX2 ! ! R6 R(4,14) 1.4155 estimate D2E/DX2 ! ! R7 R(6,11) 1.3595 estimate D2E/DX2 ! ! R8 R(6,12) 1.3163 estimate D2E/DX2 ! ! R9 R(7,8) 1.3521 estimate D2E/DX2 ! ! R10 R(7,11) 1.3193 estimate D2E/DX2 ! ! R11 R(8,12) 1.3499 estimate D2E/DX2 ! ! R12 R(8,13) 1.4361 estimate D2E/DX2 ! ! R13 R(9,22) 1.337 estimate D2E/DX2 ! ! R14 R(9,24) 1.3453 estimate D2E/DX2 ! ! R15 R(10,31) 1.1625 estimate D2E/DX2 ! ! R16 R(11,32) 1.0815 estimate D2E/DX2 ! ! R17 R(12,33) 1.0804 estimate D2E/DX2 ! ! R18 R(13,14) 1.5468 estimate D2E/DX2 ! ! R19 R(13,42) 1.0888 estimate D2E/DX2 ! ! R20 R(13,43) 1.0941 estimate D2E/DX2 ! ! R21 R(14,15) 1.5679 estimate D2E/DX2 ! ! R22 R(14,21) 1.4724 estimate D2E/DX2 ! ! R23 R(15,16) 1.3974 estimate D2E/DX2 ! ! R24 R(15,20) 1.3958 estimate D2E/DX2 ! ! R25 R(16,17) 1.3895 estimate D2E/DX2 ! ! R26 R(16,34) 1.0839 estimate D2E/DX2 ! ! R27 R(17,18) 1.4019 estimate D2E/DX2 ! ! R28 R(18,19) 1.3702 estimate D2E/DX2 ! ! R29 R(18,35) 1.0893 estimate D2E/DX2 ! ! R30 R(19,20) 1.3626 estimate D2E/DX2 ! ! R31 R(21,22) 1.3875 estimate D2E/DX2 ! ! R32 R(21,36) 1.0845 estimate D2E/DX2 ! ! R33 R(23,24) 1.3938 estimate D2E/DX2 ! ! R34 R(23,37) 1.0822 estimate D2E/DX2 ! ! R35 R(24,25) 1.4698 estimate D2E/DX2 ! ! R36 R(25,26) 1.4016 estimate D2E/DX2 ! ! R37 R(25,30) 1.4022 estimate D2E/DX2 ! ! R38 R(26,27) 1.3865 estimate D2E/DX2 ! ! R39 R(26,38) 1.0863 estimate D2E/DX2 ! ! R40 R(27,28) 1.4017 estimate D2E/DX2 ! ! R41 R(27,39) 1.0857 estimate D2E/DX2 ! ! R42 R(28,29) 1.4019 estimate D2E/DX2 ! ! R43 R(28,31) 1.4302 estimate D2E/DX2 ! ! R44 R(29,30) 1.3863 estimate D2E/DX2 ! ! R45 R(29,40) 1.0858 estimate D2E/DX2 ! ! R46 R(30,41) 1.0852 estimate D2E/DX2 ! ! A1 A(22,1,23) 88.7597 estimate D2E/DX2 ! ! A2 A(5,4,14) 107.9505 estimate D2E/DX2 ! ! A3 A(11,6,12) 102.2707 estimate D2E/DX2 ! ! A4 A(8,7,11) 102.0803 estimate D2E/DX2 ! ! A5 A(7,8,12) 109.7105 estimate D2E/DX2 ! ! A6 A(7,8,13) 120.3456 estimate D2E/DX2 ! ! A7 A(12,8,13) 129.2208 estimate D2E/DX2 ! ! A8 A(22,9,24) 112.2735 estimate D2E/DX2 ! ! A9 A(6,11,7) 115.5021 estimate D2E/DX2 ! ! A10 A(6,11,32) 123.0603 estimate D2E/DX2 ! ! A11 A(7,11,32) 121.4357 estimate D2E/DX2 ! ! A12 A(6,12,8) 110.4257 estimate D2E/DX2 ! ! A13 A(6,12,33) 126.9453 estimate D2E/DX2 ! ! A14 A(8,12,33) 122.6291 estimate D2E/DX2 ! ! A15 A(8,13,14) 110.9515 estimate D2E/DX2 ! ! A16 A(8,13,42) 107.5835 estimate D2E/DX2 ! ! A17 A(8,13,43) 109.9945 estimate D2E/DX2 ! ! A18 A(14,13,42) 110.2863 estimate D2E/DX2 ! ! A19 A(14,13,43) 108.1466 estimate D2E/DX2 ! ! A20 A(42,13,43) 109.8817 estimate D2E/DX2 ! ! A21 A(4,14,13) 104.7135 estimate D2E/DX2 ! ! A22 A(4,14,15) 111.3638 estimate D2E/DX2 ! ! A23 A(4,14,21) 112.0337 estimate D2E/DX2 ! ! A24 A(13,14,15) 108.8513 estimate D2E/DX2 ! ! A25 A(13,14,21) 112.845 estimate D2E/DX2 ! ! A26 A(15,14,21) 107.0648 estimate D2E/DX2 ! ! A27 A(14,15,16) 119.426 estimate D2E/DX2 ! ! A28 A(14,15,20) 120.9605 estimate D2E/DX2 ! ! A29 A(16,15,20) 119.2478 estimate D2E/DX2 ! ! A30 A(15,16,17) 119.4451 estimate D2E/DX2 ! ! A31 A(15,16,34) 121.9428 estimate D2E/DX2 ! ! A32 A(17,16,34) 118.4007 estimate D2E/DX2 ! ! A33 A(2,17,16) 118.8153 estimate D2E/DX2 ! ! A34 A(2,17,18) 119.8563 estimate D2E/DX2 ! ! A35 A(16,17,18) 121.2203 estimate D2E/DX2 ! ! A36 A(17,18,19) 116.9268 estimate D2E/DX2 ! ! A37 A(17,18,35) 119.2789 estimate D2E/DX2 ! ! A38 A(19,18,35) 123.6521 estimate D2E/DX2 ! ! A39 A(18,19,20) 123.6316 estimate D2E/DX2 ! ! A40 A(3,20,15) 118.9671 estimate D2E/DX2 ! ! A41 A(3,20,19) 121.721 estimate D2E/DX2 ! ! A42 A(15,20,19) 119.2033 estimate D2E/DX2 ! ! A43 A(14,21,22) 127.5085 estimate D2E/DX2 ! ! A44 A(14,21,36) 117.4233 estimate D2E/DX2 ! ! A45 A(22,21,36) 115.0654 estimate D2E/DX2 ! ! A46 A(1,22,9) 112.598 estimate D2E/DX2 ! ! A47 A(1,22,21) 125.6478 estimate D2E/DX2 ! ! A48 A(9,22,21) 121.6894 estimate D2E/DX2 ! ! A49 A(1,23,24) 111.5188 estimate D2E/DX2 ! ! A50 A(1,23,37) 120.5888 estimate D2E/DX2 ! ! A51 A(24,23,37) 127.8796 estimate D2E/DX2 ! ! A52 A(9,24,23) 114.8435 estimate D2E/DX2 ! ! A53 A(9,24,25) 119.6902 estimate D2E/DX2 ! ! A54 A(23,24,25) 125.4578 estimate D2E/DX2 ! ! A55 A(24,25,26) 121.7619 estimate D2E/DX2 ! ! A56 A(24,25,30) 119.1825 estimate D2E/DX2 ! ! A57 A(26,25,30) 119.0555 estimate D2E/DX2 ! ! A58 A(25,26,27) 120.7344 estimate D2E/DX2 ! ! A59 A(25,26,38) 120.4356 estimate D2E/DX2 ! ! A60 A(27,26,38) 118.8238 estimate D2E/DX2 ! ! A61 A(26,27,28) 119.7836 estimate D2E/DX2 ! ! A62 A(26,27,39) 120.5756 estimate D2E/DX2 ! ! A63 A(28,27,39) 119.6401 estimate D2E/DX2 ! ! A64 A(27,28,29) 119.9153 estimate D2E/DX2 ! ! A65 A(27,28,31) 119.9319 estimate D2E/DX2 ! ! A66 A(29,28,31) 120.1525 estimate D2E/DX2 ! ! A67 A(28,29,30) 119.8697 estimate D2E/DX2 ! ! A68 A(28,29,40) 119.6064 estimate D2E/DX2 ! ! A69 A(30,29,40) 120.5238 estimate D2E/DX2 ! ! A70 A(25,30,29) 120.6397 estimate D2E/DX2 ! ! A71 A(25,30,41) 118.7865 estimate D2E/DX2 ! ! A72 A(29,30,41) 120.5737 estimate D2E/DX2 ! ! A73 L(10,31,28,39,-1) 179.9068 estimate D2E/DX2 ! ! A74 L(10,31,28,39,-2) 179.9624 estimate D2E/DX2 ! ! D1 D(23,1,22,9) -0.2578 estimate D2E/DX2 ! ! D2 D(23,1,22,21) 176.8389 estimate D2E/DX2 ! ! D3 D(22,1,23,24) -0.2393 estimate D2E/DX2 ! ! D4 D(22,1,23,37) 178.5574 estimate D2E/DX2 ! ! D5 D(5,4,14,13) -165.9778 estimate D2E/DX2 ! ! D6 D(5,4,14,15) -48.498 estimate D2E/DX2 ! ! D7 D(5,4,14,21) 71.3858 estimate D2E/DX2 ! ! D8 D(12,6,11,7) 0.2757 estimate D2E/DX2 ! ! D9 D(12,6,11,32) 179.7789 estimate D2E/DX2 ! ! D10 D(11,6,12,8) -0.8229 estimate D2E/DX2 ! ! D11 D(11,6,12,33) 179.1775 estimate D2E/DX2 ! ! D12 D(11,7,8,12) -0.8664 estimate D2E/DX2 ! ! D13 D(11,7,8,13) -171.9911 estimate D2E/DX2 ! ! D14 D(8,7,11,6) 0.3671 estimate D2E/DX2 ! ! D15 D(8,7,11,32) -179.1449 estimate D2E/DX2 ! ! D16 D(7,8,12,6) 1.1234 estimate D2E/DX2 ! ! D17 D(7,8,12,33) -178.8769 estimate D2E/DX2 ! ! D18 D(13,8,12,6) 171.2271 estimate D2E/DX2 ! ! D19 D(13,8,12,33) -8.7732 estimate D2E/DX2 ! ! D20 D(7,8,13,14) 97.9292 estimate D2E/DX2 ! ! D21 D(7,8,13,42) -22.7875 estimate D2E/DX2 ! ! D22 D(7,8,13,43) -142.4532 estimate D2E/DX2 ! ! D23 D(12,8,13,14) -71.2649 estimate D2E/DX2 ! ! D24 D(12,8,13,42) 168.0183 estimate D2E/DX2 ! ! D25 D(12,8,13,43) 48.3527 estimate D2E/DX2 ! ! D26 D(24,9,22,1) 0.7015 estimate D2E/DX2 ! ! D27 D(24,9,22,21) -176.526 estimate D2E/DX2 ! ! D28 D(22,9,24,23) -0.9103 estimate D2E/DX2 ! ! D29 D(22,9,24,25) -179.9094 estimate D2E/DX2 ! ! D30 D(8,13,14,4) 69.3324 estimate D2E/DX2 ! ! D31 D(8,13,14,15) -49.8535 estimate D2E/DX2 ! ! D32 D(8,13,14,21) -168.5597 estimate D2E/DX2 ! ! D33 D(42,13,14,4) -171.5628 estimate D2E/DX2 ! ! D34 D(42,13,14,15) 69.2512 estimate D2E/DX2 ! ! D35 D(42,13,14,21) -49.455 estimate D2E/DX2 ! ! D36 D(43,13,14,4) -51.3844 estimate D2E/DX2 ! ! D37 D(43,13,14,15) -170.5703 estimate D2E/DX2 ! ! D38 D(43,13,14,21) 70.7235 estimate D2E/DX2 ! ! D39 D(4,14,15,16) -6.0756 estimate D2E/DX2 ! ! D40 D(4,14,15,20) -179.0801 estimate D2E/DX2 ! ! D41 D(13,14,15,16) 108.8688 estimate D2E/DX2 ! ! D42 D(13,14,15,20) -64.1356 estimate D2E/DX2 ! ! D43 D(21,14,15,16) -128.8587 estimate D2E/DX2 ! ! D44 D(21,14,15,20) 58.1368 estimate D2E/DX2 ! ! D45 D(4,14,21,22) 7.7927 estimate D2E/DX2 ! ! D46 D(4,14,21,36) -171.5649 estimate D2E/DX2 ! ! D47 D(13,14,21,22) -110.1001 estimate D2E/DX2 ! ! D48 D(13,14,21,36) 70.5423 estimate D2E/DX2 ! ! D49 D(15,14,21,22) 130.1585 estimate D2E/DX2 ! ! D50 D(15,14,21,36) -49.199 estimate D2E/DX2 ! ! D51 D(14,15,16,17) -174.6954 estimate D2E/DX2 ! ! D52 D(14,15,16,34) -0.0645 estimate D2E/DX2 ! ! D53 D(20,15,16,17) -1.5702 estimate D2E/DX2 ! ! D54 D(20,15,16,34) 173.0607 estimate D2E/DX2 ! ! D55 D(14,15,20,3) 1.5365 estimate D2E/DX2 ! ! D56 D(14,15,20,19) 177.8133 estimate D2E/DX2 ! ! D57 D(16,15,20,3) -171.4802 estimate D2E/DX2 ! ! D58 D(16,15,20,19) 4.7966 estimate D2E/DX2 ! ! D59 D(15,16,17,2) -179.9727 estimate D2E/DX2 ! ! D60 D(15,16,17,18) -3.7591 estimate D2E/DX2 ! ! D61 D(34,16,17,2) 5.2062 estimate D2E/DX2 ! ! D62 D(34,16,17,18) -178.5802 estimate D2E/DX2 ! ! D63 D(2,17,18,19) -178.1564 estimate D2E/DX2 ! ! D64 D(2,17,18,35) 6.0195 estimate D2E/DX2 ! ! D65 D(16,17,18,19) 5.6689 estimate D2E/DX2 ! ! D66 D(16,17,18,35) -170.1552 estimate D2E/DX2 ! ! D67 D(17,18,19,20) -2.3655 estimate D2E/DX2 ! ! D68 D(35,18,19,20) 173.2583 estimate D2E/DX2 ! ! D69 D(18,19,20,3) 173.3389 estimate D2E/DX2 ! ! D70 D(18,19,20,15) -2.8315 estimate D2E/DX2 ! ! D71 D(14,21,22,1) 4.2899 estimate D2E/DX2 ! ! D72 D(14,21,22,9) -178.8603 estimate D2E/DX2 ! ! D73 D(36,21,22,1) -176.3396 estimate D2E/DX2 ! ! D74 D(36,21,22,9) 0.5101 estimate D2E/DX2 ! ! D75 D(1,23,24,9) 0.7058 estimate D2E/DX2 ! ! D76 D(1,23,24,25) 179.6383 estimate D2E/DX2 ! ! D77 D(37,23,24,9) -177.9819 estimate D2E/DX2 ! ! D78 D(37,23,24,25) 0.9507 estimate D2E/DX2 ! ! D79 D(9,24,25,26) -170.4893 estimate D2E/DX2 ! ! D80 D(9,24,25,30) 9.4086 estimate D2E/DX2 ! ! D81 D(23,24,25,26) 10.6257 estimate D2E/DX2 ! ! D82 D(23,24,25,30) -169.4763 estimate D2E/DX2 ! ! D83 D(24,25,26,27) -179.6399 estimate D2E/DX2 ! ! D84 D(24,25,26,38) 1.2776 estimate D2E/DX2 ! ! D85 D(30,25,26,27) 0.462 estimate D2E/DX2 ! ! D86 D(30,25,26,38) -178.6205 estimate D2E/DX2 ! ! D87 D(24,25,30,29) 179.6574 estimate D2E/DX2 ! ! D88 D(24,25,30,41) -0.307 estimate D2E/DX2 ! ! D89 D(26,25,30,29) -0.4418 estimate D2E/DX2 ! ! D90 D(26,25,30,41) 179.5937 estimate D2E/DX2 ! ! D91 D(25,26,27,28) -0.1502 estimate D2E/DX2 ! ! D92 D(25,26,27,39) -179.8355 estimate D2E/DX2 ! ! D93 D(38,26,27,28) 178.9469 estimate D2E/DX2 ! ! D94 D(38,26,27,39) -0.7384 estimate D2E/DX2 ! ! D95 D(26,27,28,29) -0.1874 estimate D2E/DX2 ! ! D96 D(26,27,28,31) 179.9815 estimate D2E/DX2 ! ! D97 D(39,27,28,29) 179.5008 estimate D2E/DX2 ! ! D98 D(39,27,28,31) -0.3303 estimate D2E/DX2 ! ! D99 D(27,28,29,30) 0.2071 estimate D2E/DX2 ! ! D100 D(27,28,29,40) -179.8574 estimate D2E/DX2 ! ! D101 D(31,28,29,30) -179.9622 estimate D2E/DX2 ! ! D102 D(31,28,29,40) -0.0267 estimate D2E/DX2 ! ! D103 D(28,29,30,25) 0.1106 estimate D2E/DX2 ! ! D104 D(28,29,30,41) -179.9256 estimate D2E/DX2 ! ! D105 D(40,29,30,25) -179.8243 estimate D2E/DX2 ! ! D106 D(40,29,30,41) 0.1395 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= 236 maximum allowed number of steps= 258. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.204095 5.319097 7.771397 2 9 0 -0.046436 7.401654 1.278884 3 9 0 3.016425 10.145982 4.863450 4 8 0 2.701989 5.906549 5.087127 5 1 0 1.743372 5.759394 5.067884 6 7 0 4.762514 6.214323 1.511641 7 7 0 4.762683 8.217856 2.569594 8 7 0 4.677759 7.205842 3.462163 9 7 0 1.892829 7.699031 8.791853 10 7 0 -0.122443 9.182826 15.969341 11 6 0 4.815334 7.569814 1.421583 12 6 0 4.664768 6.023843 2.810380 13 6 0 4.426338 7.480832 4.849040 14 6 0 2.927482 7.300530 5.185769 15 6 0 2.073583 8.092934 4.136315 16 6 0 1.330900 7.389882 3.184054 17 6 0 0.663216 8.089198 2.186158 18 6 0 0.656084 9.490836 2.161417 19 6 0 1.432357 10.131807 3.090970 20 6 0 2.156510 9.483318 4.045857 21 6 0 2.573223 7.824657 6.515292 22 6 0 2.215544 7.098167 7.641944 23 6 0 1.762598 5.477809 9.406216 24 6 0 1.650727 6.816469 9.777939 25 6 0 1.278841 7.302014 11.114399 26 6 0 1.208342 6.441743 12.218711 27 6 0 0.847937 6.921391 13.468737 28 6 0 0.553197 8.281761 13.634083 29 6 0 0.627690 9.151650 12.537187 30 6 0 0.988585 8.662425 11.291297 31 6 0 0.180727 8.779828 14.921929 32 1 0 4.902966 8.095604 0.480577 33 1 0 4.583806 5.076537 3.323475 34 1 0 1.326287 6.306691 3.145875 35 1 0 -0.004508 10.008052 1.466609 36 1 0 2.577725 8.901379 6.645183 37 1 0 1.585780 4.601706 10.016466 38 1 0 1.450258 5.388156 12.111822 39 1 0 0.796726 6.253202 14.322962 40 1 0 0.400566 10.204937 12.671442 41 1 0 1.051008 9.325781 10.434695 42 1 0 4.735923 8.506588 5.042348 43 1 0 5.001692 6.793906 5.476934 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.180157 0.000000 3 F 5.693404 5.455416 0.000000 4 O 2.792544 4.928681 4.256958 0.000000 5 H 2.777609 4.500772 4.572156 0.970037 0.000000 6 N 6.821399 4.958824 5.453567 4.138187 4.687115 7 N 6.481353 5.045765 3.468265 3.990811 4.626200 8 N 5.314915 5.207981 3.656236 2.869205 3.644335 9 N 2.608122 7.764914 4.762603 4.194368 4.201485 10 N 9.356680 14.798239 11.581061 11.710422 11.577690 11 C 7.225264 4.866770 4.660382 4.546305 5.100008 12 C 5.582407 5.141915 4.891233 3.008295 3.701461 13 C 4.260473 5.723460 3.015143 2.347005 3.195238 14 C 3.336890 4.911025 2.865030 1.415542 1.947078 15 C 4.574388 3.624536 2.373327 2.465607 2.534220 16 C 5.108262 2.350929 3.641079 2.775220 2.525359 17 C 6.422045 1.341443 4.115318 4.163673 3.859931 18 C 7.160420 2.374254 3.647110 5.058915 4.853185 19 C 6.757526 3.595027 2.377216 4.842459 4.808629 20 C 5.587723 4.103954 1.359057 3.764979 3.883662 21 C 2.826992 5.870393 2.883324 2.394864 2.654987 22 C 1.783810 6.759970 4.201264 2.860712 2.939565 23 C 1.700806 8.545602 6.633298 4.440811 4.347503 24 C 2.564089 8.686584 6.091222 4.892527 4.828106 25 C 3.995462 9.924900 7.083905 6.348282 6.257460 26 C 4.693662 11.053312 8.431513 7.305950 7.203207 27 C 6.071754 12.232051 9.441996 8.644004 8.527976 28 C 6.773030 12.401012 9.298753 9.127398 9.008808 29 C 6.315558 11.413427 8.098209 8.386703 8.279048 30 C 5.004498 10.144418 6.901470 7.001595 6.908557 31 C 8.197608 13.714359 10.539476 10.551579 10.424351 32 H 8.255238 5.061170 5.193521 5.554869 6.040223 33 H 5.050334 5.570068 5.525168 2.709359 3.402546 34 H 4.810545 2.563000 4.532856 2.412702 2.041473 35 H 8.161775 2.613486 4.547921 6.103737 5.837410 36 H 3.773685 6.158942 2.217221 3.378163 3.613321 37 H 2.436657 9.319291 7.703202 5.219858 5.084638 38 H 4.405942 11.119659 8.810714 7.154153 7.059801 39 H 6.765814 13.121655 10.467243 9.436675 9.316461 40 H 7.150845 11.740894 8.234739 9.016347 8.909550 41 H 4.947351 9.419953 5.964425 6.558458 6.480829 42 H 4.900812 6.185103 2.382497 3.301378 4.062399 43 H 3.907195 6.593677 3.943864 2.495593 3.442991 6 7 8 9 10 6 N 0.000000 7 N 2.265703 0.000000 8 N 2.189710 1.352059 0.000000 9 N 7.964982 6.871808 6.033628 0.000000 10 N 15.546701 14.295064 13.541784 7.601270 0.000000 11 C 1.359506 1.319341 2.077347 7.929604 15.447353 12 C 1.316267 2.209357 1.349856 6.802053 14.354610 13 C 3.585428 2.419133 1.436057 4.691700 12.134632 14 C 4.248106 3.324729 2.458303 3.772685 11.363560 15 C 4.201005 3.114720 2.832516 4.675667 12.084325 16 C 3.994356 3.583328 3.363433 5.644355 12.991937 17 C 4.557891 4.119370 4.304075 6.730482 13.848806 18 C 5.293441 4.318708 4.804894 6.978738 13.833284 19 C 5.378746 3.876353 4.385395 6.215344 13.006552 20 C 4.888746 3.251597 3.447360 5.077173 12.143039 21 C 5.694093 4.529556 3.759468 2.379380 9.924227 22 C 6.696928 5.785357 4.852285 1.336964 8.897052 23 C 8.477397 7.952847 6.842224 2.308296 7.768857 24 C 8.853106 7.975487 7.014525 1.345323 6.861285 25 C 10.272877 9.273059 8.373685 2.434918 5.391800 26 C 11.283847 10.435199 9.449753 3.713846 4.832365 27 C 12.601429 11.653213 10.718208 4.854870 3.508382 28 C 12.997933 11.838360 11.028942 5.057804 2.592651 29 C 12.136199 10.831576 10.126465 4.211675 3.513311 30 C 10.764637 9.513651 8.776501 2.827190 4.836248 31 C 14.401750 13.186748 12.410760 6.455792 1.162494 32 H 2.149893 2.097288 3.119655 8.848475 16.319884 33 H 2.146913 3.235463 2.135884 6.634907 14.104195 34 H 3.806167 3.974100 3.484376 5.842658 13.221658 35 H 6.092529 5.210325 5.810184 7.911426 14.526670 36 H 6.192481 4.674577 4.173321 2.554000 9.711336 37 H 9.220858 8.867083 7.700698 3.344754 7.703337 38 H 11.136311 10.489684 9.409429 4.069178 5.635012 39 H 13.411150 12.559074 11.572679 5.821085 3.483982 40 H 12.629044 11.181408 10.587718 4.853620 3.492046 41 H 10.152701 8.767203 8.140250 2.460469 5.659481 42 H 4.209641 2.489698 2.047513 4.774319 11.977487 43 H 4.014557 3.246134 2.081808 4.633893 11.918654 11 12 13 14 15 11 C 0.000000 12 C 2.083616 0.000000 13 C 3.450608 2.517102 0.000000 14 C 4.219668 3.207891 1.546759 0.000000 15 C 3.893664 3.571202 2.533397 1.567929 0.000000 16 C 3.908959 3.622205 3.515990 2.562015 1.397377 17 C 4.253753 4.546181 4.649961 3.840126 2.406712 18 C 4.640802 5.339545 5.047598 4.370743 2.804221 19 C 4.560175 5.234747 4.368341 3.826188 2.379269 20 C 4.197339 4.448115 3.131641 2.580380 1.395789 21 C 5.571165 4.619942 2.515680 1.472359 2.445638 22 C 6.758273 5.522398 3.582507 2.565268 3.646800 23 C 8.800571 7.226742 5.645836 4.742514 5.891303 24 C 8.967215 7.632796 5.695563 4.790871 5.799663 25 C 10.321297 9.058419 7.013803 6.153590 7.067590 26 C 11.439445 10.031860 8.108468 7.290763 8.294589 27 C 12.700182 11.356688 9.349711 8.548439 9.485190 28 C 12.954452 11.796430 9.634298 8.830292 9.620542 29 C 11.983122 10.985989 8.736645 7.922060 8.589886 30 C 10.641854 9.612616 7.397093 6.549164 7.259153 31 C 14.324910 13.205745 11.007983 10.223786 10.971973 32 H 1.081493 3.126806 4.437182 5.164640 4.622752 33 H 3.144396 1.080375 2.851803 3.340313 4.007565 34 H 4.091713 3.367197 3.726888 2.777176 2.174876 35 H 5.401658 6.283453 6.120464 5.455217 3.887605 36 H 5.836605 5.228927 2.943035 2.194296 2.683684 37 H 9.649440 7.964315 6.562044 5.693808 6.855859 38 H 11.417731 9.861744 8.123075 7.335501 8.444707 39 H 13.576754 12.147177 10.219411 9.440620 10.429897 40 H 12.369049 11.528465 9.209645 8.417612 8.950304 41 H 9.924201 9.060477 6.782052 5.930769 6.498859 42 H 3.740828 3.339276 1.088754 2.178441 2.842545 43 H 4.133114 2.795894 1.094144 2.154946 3.472543 16 17 18 19 20 16 C 0.000000 17 C 1.389475 0.000000 18 C 2.432112 1.401874 0.000000 19 C 2.745380 2.362734 1.370223 0.000000 20 C 2.409732 2.762603 2.408827 1.362624 0.000000 21 C 3.581835 4.739147 5.040615 4.283748 3.003817 22 C 4.554171 5.758252 6.180045 5.525189 4.315585 23 C 6.523625 7.756109 8.355589 7.851821 6.703187 24 C 6.626493 7.760809 8.133447 7.466907 6.342292 25 C 7.931003 8.983994 9.237676 8.509213 7.449341 26 C 9.085099 10.181522 10.523836 9.847965 8.771872 27 C 10.306670 11.344359 11.597170 10.878712 9.852233 28 C 10.516814 11.450073 11.536660 10.740243 9.795327 29 C 9.543554 10.405473 10.381351 9.530961 8.634233 30 C 8.213643 9.128965 9.173414 8.342744 7.384735 31 C 11.875713 12.763606 12.789142 11.973555 11.076442 32 H 4.535029 4.569959 4.775762 4.796395 4.709564 33 H 3.994046 5.073524 6.021911 5.961665 5.082649 34 H 1.083873 2.130270 3.399575 3.826980 3.404438 35 H 3.404078 2.155367 1.089336 2.172198 3.405564 36 H 3.977262 4.920151 4.913687 3.931698 2.696770 37 H 7.383816 8.621337 9.298910 8.863862 7.733307 38 H 9.150202 10.316679 10.792278 10.192071 9.073529 39 H 11.209489 12.275615 12.585914 11.899800 10.858248 40 H 9.939848 10.699837 10.537355 9.636150 8.832032 41 H 7.509849 8.349724 8.284343 7.397662 6.485692 42 H 4.036641 4.991891 5.090540 4.166865 2.932638 43 H 4.368890 5.597264 6.095112 5.438250 4.168450 21 22 23 24 25 21 C 0.000000 22 C 1.387468 0.000000 23 C 3.810807 2.437904 0.000000 24 C 3.537274 2.227296 1.393809 0.000000 25 C 4.806284 3.602348 2.545512 1.469755 0.000000 26 C 6.025308 4.732034 3.024318 2.508683 1.401621 27 C 7.221004 5.987747 4.407336 3.778554 2.423522 28 C 7.413949 6.330089 5.215329 4.268665 2.799155 29 C 6.466006 5.540891 4.958639 3.756744 2.422700 30 C 5.101290 4.155732 3.780794 2.477143 1.402234 31 C 8.792493 7.743813 6.620327 5.698799 4.229311 32 H 6.474481 7.713773 9.817423 9.932481 11.262426 33 H 4.667152 5.323986 6.717140 7.300029 8.750659 34 H 3.900262 4.651005 6.330030 6.659535 8.030585 35 H 6.074628 7.178497 9.310377 9.055618 10.101954 36 H 1.084538 2.091956 4.473094 3.875608 4.921276 37 H 4.860111 3.502467 1.082232 2.228517 2.931097 38 H 6.206346 4.846608 2.725050 2.743588 2.164969 39 H 8.159971 6.882079 5.070358 4.658736 3.409885 40 H 6.948694 6.184013 5.904453 4.627848 3.409210 41 H 4.464553 3.757375 4.046111 2.662262 2.146984 42 H 2.704046 3.885082 6.087488 5.899217 7.090290 43 H 2.835154 3.541534 5.259572 5.452350 6.774866 26 27 28 29 30 26 C 0.000000 27 C 1.386549 0.000000 28 C 2.412086 1.401719 0.000000 29 C 2.789656 2.427004 1.401940 0.000000 30 C 2.416572 2.791456 2.413113 1.386300 0.000000 31 C 3.718874 2.451678 1.430158 2.454592 3.721278 32 H 12.416493 13.657025 13.855319 12.835695 11.511530 33 H 9.611596 10.967522 11.525099 10.823580 9.448301 34 H 9.074608 10.352205 10.700518 9.837610 8.485955 35 H 11.392860 12.421965 12.301973 11.121636 9.966014 36 H 6.244136 7.312551 7.302559 6.211359 4.916181 37 H 2.894491 4.224160 5.262717 5.289042 4.297822 38 H 1.086275 2.134202 3.390420 3.875750 3.406940 39 H 2.152405 1.085725 2.156134 3.408602 3.877133 40 H 3.875448 3.408445 2.156057 1.085828 2.151723 41 H 3.394870 3.876563 3.402040 2.151742 1.085221 42 H 8.258789 9.414527 9.558434 8.571248 7.288086 43 H 7.743712 9.007710 9.409671 8.633541 7.307750 31 32 33 34 35 31 C 0.000000 32 H 15.209219 0.000000 33 H 12.947031 4.159170 0.000000 34 H 12.087355 4.805898 3.486582 0.000000 35 H 13.512531 5.358453 6.987161 4.276801 0.000000 36 H 8.617708 6.637649 5.448626 4.532511 5.891543 37 H 6.595032 10.683830 7.349133 7.083737 10.240002 38 H 4.583868 12.431304 9.335485 9.013727 11.695313 39 H 2.668718 14.555661 11.692529 11.189753 13.417402 40 H 2.672818 13.165792 11.453579 10.333911 11.213881 41 H 4.603338 10.744086 9.005897 7.894148 9.055726 42 H 10.882582 4.583292 3.839650 4.479037 6.124703 43 H 10.788583 5.164082 2.785924 4.379477 7.174641 36 37 38 39 40 36 H 0.000000 37 H 5.553079 0.000000 38 H 6.595306 2.242183 0.000000 39 H 8.314631 4.679311 2.462630 0.000000 40 H 6.538737 6.312672 4.961492 4.301241 0.000000 41 H 4.107479 4.772607 4.298493 4.962260 2.489785 42 H 2.717123 7.064938 8.396289 10.330770 8.937717 43 H 3.417874 6.089462 7.655753 9.809501 9.196001 41 42 43 41 H 0.000000 42 H 6.582331 0.000000 43 H 6.826250 1.786835 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3436233 0.0578090 0.0549612 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2817.7824838023 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2817.7373712368 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.96D-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= 3731 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 3731 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= 36268587. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2174. Iteration 1 A*A^-1 deviation from orthogonality is 1.80D-15 for 3277 3169. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 2174. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3283 234. Error on total polarization charges = 0.01018 SCF Done: E(RAPFD) = -1753.59014827 A.U. after 18 cycles NFock= 18 Conv=0.64D-08 -V/T= 2.0072 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.03618 -24.75979 -24.75968 -19.23425 -14.46754 Alpha occ. eigenvalues -- -14.40402 -14.40017 -14.38326 -14.36871 -10.32384 Alpha occ. eigenvalues -- -10.31193 -10.30262 -10.29580 -10.28914 -10.28596 Alpha occ. eigenvalues -- -10.28082 -10.27547 -10.27436 -10.27123 -10.26861 Alpha occ. eigenvalues -- -10.26074 -10.25771 -10.25416 -10.24762 -10.24689 Alpha occ. eigenvalues -- -10.24285 -10.23847 -10.22969 -10.22455 -10.20287 Alpha occ. eigenvalues -- -8.05108 -5.99740 -5.99371 -5.99153 -1.24819 Alpha occ. eigenvalues -- -1.24319 -1.11292 -1.09153 -1.01862 -0.93839 Alpha occ. eigenvalues -- -0.93617 -0.90625 -0.89185 -0.87173 -0.85342 Alpha occ. eigenvalues -- -0.84980 -0.82494 -0.79168 -0.78989 -0.76654 Alpha occ. eigenvalues -- -0.76010 -0.73659 -0.68726 -0.67473 -0.65125 Alpha occ. eigenvalues -- -0.64821 -0.63429 -0.62749 -0.61669 -0.60776 Alpha occ. eigenvalues -- -0.59048 -0.58014 -0.56596 -0.55742 -0.55167 Alpha occ. eigenvalues -- -0.54077 -0.53083 -0.51666 -0.51249 -0.50581 Alpha occ. eigenvalues -- -0.49042 -0.48446 -0.47930 -0.47298 -0.46984 Alpha occ. eigenvalues -- -0.46211 -0.45588 -0.45214 -0.44717 -0.44635 Alpha occ. eigenvalues -- -0.43908 -0.43715 -0.42811 -0.42514 -0.42206 Alpha occ. eigenvalues -- -0.41822 -0.39886 -0.39708 -0.38714 -0.38275 Alpha occ. eigenvalues -- -0.38001 -0.37573 -0.37200 -0.36167 -0.35177 Alpha occ. eigenvalues -- -0.34667 -0.33304 -0.32841 -0.32193 -0.31560 Alpha occ. eigenvalues -- -0.30620 -0.29725 -0.28715 -0.28049 -0.27012 Alpha occ. eigenvalues -- -0.26440 -0.24513 -0.19183 Alpha virt. eigenvalues -- -0.15503 -0.07424 -0.02615 -0.01771 -0.00242 Alpha virt. eigenvalues -- 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eigenvalues -- 0.58704 0.59148 0.59426 0.59754 0.60302 Alpha virt. eigenvalues -- 0.60892 0.61251 0.62161 0.62438 0.62783 Alpha virt. eigenvalues -- 0.63905 0.64303 0.65193 0.65427 0.66238 Alpha virt. eigenvalues -- 0.66499 0.66801 0.66965 0.67470 0.68217 Alpha virt. eigenvalues -- 0.70494 0.70583 0.71281 0.71302 0.72397 Alpha virt. eigenvalues -- 0.72710 0.72892 0.73907 0.75265 0.75934 Alpha virt. eigenvalues -- 0.76625 0.77195 0.77516 0.77896 0.78710 Alpha virt. eigenvalues -- 0.78802 0.79246 0.79992 0.80062 0.80893 Alpha virt. eigenvalues -- 0.82255 0.82560 0.82944 0.83711 0.83865 Alpha virt. eigenvalues -- 0.84081 0.84725 0.85983 0.86245 0.86626 Alpha virt. eigenvalues -- 0.86912 0.87795 0.88303 0.88591 0.89141 Alpha virt. eigenvalues -- 0.89745 0.90163 0.90886 0.91353 0.92748 Alpha virt. eigenvalues -- 0.92863 0.93796 0.94508 0.95291 0.96389 Alpha virt. eigenvalues -- 0.97480 0.98822 0.99085 1.00345 1.01531 Alpha virt. eigenvalues -- 1.01983 1.03025 1.04568 1.05284 1.06433 Alpha 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0.000155 -0.000000 3 F 0.000000 0.000000 0.000000 -0.000013 -0.000007 0.017593 4 O 0.000000 0.000000 0.004605 0.008796 -0.000000 0.002655 5 H 0.000000 0.000000 -0.000166 0.000119 -0.000000 -0.000025 6 N 0.000000 -0.041244 -0.029762 0.000109 0.000000 -0.000000 7 N 0.000000 -0.047843 0.003049 -0.000077 -0.000002 -0.000011 8 N 0.000000 0.005464 -0.040794 0.000038 -0.000000 0.000041 9 N -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000985 10 N 0.891124 0.000000 0.000000 0.000000 0.000000 -0.000000 11 C 0.000000 0.404228 0.005504 -0.000046 0.000001 -0.000000 12 C 0.000000 0.005998 0.391013 0.001299 -0.000000 -0.000005 13 C 0.000000 -0.000137 0.001965 -0.000780 0.000001 -0.001305 14 C 0.000000 0.000001 -0.000384 -0.009162 0.000012 -0.023958 15 C -0.000000 -0.000000 0.000126 -0.042626 0.000476 -0.008446 16 C -0.000000 0.000006 0.000063 0.361173 0.005133 -0.000227 17 C 0.000000 0.000012 -0.000000 -0.017700 -0.043950 0.000007 18 C -0.000000 0.000011 0.000000 0.005941 0.367348 -0.000015 19 C 0.000000 0.000003 0.000000 0.000058 -0.031349 0.000187 20 C 0.000000 0.000002 -0.000008 0.003338 0.002766 0.000335 21 C -0.000000 -0.000000 0.000039 0.000573 0.000002 0.350353 22 C 0.000000 -0.000000 -0.000000 -0.000013 -0.000000 -0.027011 23 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000046 24 C -0.000002 0.000000 -0.000000 -0.000000 0.000000 0.000436 25 C 0.001077 0.000000 -0.000000 -0.000000 0.000000 -0.000013 26 C 0.005084 0.000000 0.000000 -0.000000 -0.000000 0.000000 27 C -0.041084 0.000000 0.000000 0.000000 -0.000000 -0.000000 28 C 0.246362 0.000000 -0.000000 -0.000000 0.000000 0.000000 29 C -0.041112 -0.000000 -0.000000 0.000000 -0.000000 0.000000 30 C 0.004680 -0.000000 -0.000000 0.000000 -0.000000 -0.000005 31 C 4.657484 0.000000 0.000000 -0.000000 0.000000 0.000000 32 H 0.000000 0.508170 -0.000107 -0.000000 0.000000 -0.000000 33 H 0.000000 -0.000107 0.470754 0.000117 0.000000 -0.000001 34 H -0.000000 -0.000000 0.000117 0.526669 -0.000130 -0.000024 35 H 0.000000 0.000000 0.000000 -0.000130 0.545652 0.000000 36 H 0.000000 -0.000000 -0.000001 -0.000024 0.000000 0.471857 37 H 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000001 38 H -0.000192 0.000000 -0.000000 0.000000 -0.000000 0.000000 39 H -0.005241 0.000000 0.000000 -0.000000 0.000000 0.000000 40 H -0.005404 -0.000000 0.000000 0.000000 -0.000000 -0.000000 41 H -0.000172 -0.000000 -0.000000 0.000000 -0.000000 0.000077 42 H 0.000000 -0.000019 -0.000090 -0.000003 -0.000000 0.000448 43 H 0.000000 0.000005 0.000985 -0.000011 -0.000000 0.000060 37 38 39 40 41 42 1 S -0.025927 -0.000003 -0.000000 -0.000000 0.000090 -0.000018 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 0.011130 4 O -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.002866 5 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000202 6 N 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000188 7 N 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.004203 8 N -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.030351 9 N 0.003726 0.000018 0.000001 -0.000004 0.015587 0.000002 10 N 0.000000 -0.000000 0.000536 0.000515 -0.000000 0.000000 11 C 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000057 12 C -0.000000 0.000000 -0.000000 0.000000 0.000000 0.003974 13 C -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.376422 14 C -0.000001 -0.000000 -0.000000 -0.000000 0.000000 -0.030504 15 C -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.006002 16 C -0.000000 0.000000 0.000000 0.000000 0.000000 0.000068 17 C 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000013 18 C -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000008 19 C 0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000073 20 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.001170 21 C -0.000075 0.000000 0.000000 -0.000000 -0.000035 -0.000844 22 C 0.002384 -0.000002 -0.000000 0.000000 -0.000312 0.000165 23 C 0.361540 0.004372 0.000004 0.000001 0.000572 0.000000 24 C -0.007192 -0.009869 -0.000163 -0.000157 -0.011213 0.000000 25 C -0.004500 -0.034988 0.002551 0.002744 -0.039428 0.000000 26 C 0.002355 0.374124 -0.026541 0.000460 0.004312 0.000000 27 C 0.000067 -0.029158 0.380027 0.003809 0.000429 -0.000000 28 C 0.000001 0.003250 -0.038855 -0.039658 0.003370 0.000000 29 C 0.000001 0.000497 0.003723 0.380609 -0.031936 -0.000000 30 C -0.000164 0.004211 0.000528 -0.027018 0.377839 -0.000000 31 C 0.000000 -0.000192 -0.005241 -0.005404 -0.000172 0.000000 32 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000019 33 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000090 34 H -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000003 35 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 36 H 0.000001 0.000000 0.000000 -0.000000 0.000077 0.000448 37 H 0.435140 0.002229 -0.000002 0.000000 -0.000008 0.000000 38 H 0.002229 0.521178 -0.004003 0.000014 -0.000126 0.000000 39 H -0.000002 -0.004003 0.507637 -0.000127 0.000014 0.000000 40 H 0.000000 0.000014 -0.000127 0.509797 -0.003951 0.000000 41 H -0.000008 -0.000126 0.000014 -0.003951 0.510516 0.000000 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.488116 43 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.016418 43 1 S 0.000934 2 F -0.000000 3 F 0.000128 4 O -0.001442 5 H -0.000266 6 N 0.000075 7 N 0.002638 8 N -0.035161 9 N -0.000018 10 N 0.000000 11 C -0.000248 12 C -0.000709 13 C 0.386297 14 C -0.038958 15 C 0.005825 16 C 0.000036 17 C -0.000001 18 C -0.000000 19 C -0.000001 20 C 0.000017 21 C -0.002244 22 C 0.001024 23 C -0.000001 24 C -0.000001 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 0.000005 33 H 0.000985 34 H -0.000011 35 H -0.000000 36 H 0.000060 37 H 0.000000 38 H -0.000000 39 H 0.000000 40 H -0.000000 41 H -0.000000 42 H -0.016418 43 H 0.496234 Mulliken charges: 1 1 S 0.417653 2 F -0.299405 3 F -0.308194 4 O -0.565149 5 H 0.358497 6 N -0.518842 7 N -0.285439 8 N -0.297090 9 N -0.501203 10 N -0.534752 11 C 0.185823 12 C 0.283992 13 C -0.075082 14 C 0.146296 15 C -0.023151 16 C -0.225533 17 C 0.342265 18 C -0.228016 19 C -0.190230 20 C 0.317910 21 C -0.076264 22 C 0.051873 23 C -0.354270 24 C 0.288924 25 C 0.054146 26 C -0.152263 27 C -0.115570 28 C 0.045608 29 C -0.110653 30 C -0.135474 31 C 0.287395 32 H 0.165451 33 H 0.193064 34 H 0.163167 35 H 0.153891 36 H 0.211826 37 H 0.230424 38 H 0.168449 39 H 0.179911 40 H 0.178366 41 H 0.174375 42 H 0.196056 43 H 0.201221 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.417653 2 F -0.299405 3 F -0.308194 4 O -0.206652 6 N -0.518842 7 N -0.285439 8 N -0.297090 9 N -0.501203 10 N -0.534752 11 C 0.351273 12 C 0.477057 13 C 0.322195 14 C 0.146296 15 C -0.023151 16 C -0.062366 17 C 0.342265 18 C -0.074125 19 C -0.190230 20 C 0.317910 21 C 0.135562 22 C 0.051873 23 C -0.123846 24 C 0.288924 25 C 0.054146 26 C 0.016186 27 C 0.064341 28 C 0.045608 29 C 0.067713 30 C 0.038900 31 C 0.287395 Electronic spatial extent (au): = 101932.0846 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4949 Y= -9.5613 Z= 6.1137 Tot= 11.3596 Quadrupole moment (field-independent basis, Debye-Ang): XX= -180.2375 YY= -317.7057 ZZ= -186.9365 XY= -10.4280 XZ= 40.0966 YZ= -40.8092 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 48.0557 YY= -89.4125 ZZ= 41.3567 XY= -10.4280 XZ= 40.0966 YZ= -40.8092 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1132.9183 YYY= -5662.0311 ZZZ= -5237.1148 XYY= -565.9819 XXY= -1394.0573 XXZ= -1145.0936 XZZ= 87.0737 YZZ= -2380.3095 YYZ= -2090.0031 XYZ= 193.6717 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7360.3977 YYYY= -80917.2283 ZZZZ= -111875.6189 XXXY= -8329.3927 XXXZ= -5404.4428 YYYX= -10702.9018 YYYZ= -38428.2396 ZZZX= -587.6221 ZZZY= -52804.3798 XXYY= -12406.5499 XXZZ= -12424.4442 YYZZ= -36519.9260 XXYZ= -8998.4312 YYXZ= -1094.8209 ZZXY= 22.9537 N-N= 2.817737371237D+03 E-N=-9.740569785969D+03 KE= 1.741047509814D+03 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.001599722 0.001672469 0.005129364 2 9 -0.001873741 -0.003223440 -0.003517921 3 9 0.003019352 0.003243030 0.002901824 4 8 -0.002584588 0.002300752 -0.000031346 5 1 0.002691100 -0.001052822 -0.000238069 6 7 0.000147862 0.001602882 -0.002419940 7 7 0.000429129 -0.002029333 -0.000690080 8 7 -0.001085426 -0.001865903 -0.001930870 9 7 -0.000530213 0.000340656 0.002943146 10 7 -0.000317420 0.000475843 0.001103353 11 6 0.000441437 0.001881975 -0.003221872 12 6 -0.000513252 0.000057831 0.006054850 13 6 0.001408249 0.000567608 0.003951506 14 6 -0.002324833 -0.005212296 -0.001756285 15 6 0.002907115 0.000737028 0.003190796 16 6 0.000787084 -0.001468534 -0.001727842 17 6 0.000802483 0.004013160 0.003710519 18 6 -0.001346754 -0.007054284 0.000109626 19 6 0.003447703 0.015568225 0.002752743 20 6 -0.007278661 -0.009987568 -0.007476106 21 6 0.000187029 0.000177041 0.002129324 22 6 0.000547352 -0.003545255 -0.002084068 23 6 0.002042416 -0.003911712 -0.006820789 24 6 0.000016639 0.006406780 -0.000923109 25 6 -0.000377792 0.000340051 0.000767822 26 6 0.000623301 -0.002026252 -0.000430327 27 6 -0.000174062 -0.000774544 0.001708624 28 6 0.000387588 -0.000729745 -0.001168262 29 6 -0.000409571 0.002391922 0.000069693 30 6 0.000017537 0.000445784 -0.000236839 31 6 0.000496262 -0.000613388 -0.001821674 32 1 0.000113342 0.000087272 -0.000112719 33 1 0.000068251 0.000628405 0.000344935 34 1 -0.000473263 0.000117527 0.001130478 35 1 0.000185650 0.000038966 -0.000693760 36 1 0.000297773 0.000052299 0.000202726 37 1 0.000402256 -0.000175608 -0.000396002 38 1 -0.000426288 0.000656721 0.000481466 39 1 0.000194104 -0.000223573 -0.000802852 40 1 0.000166703 -0.000318270 -0.000585921 41 1 -0.000370859 0.000301516 0.000771135 42 1 0.000229599 -0.000707514 0.000335419 43 1 -0.000370873 0.000814296 -0.000702695 ------------------------------------------------------------------- Cartesian Forces: Max 0.015568225 RMS 0.002755602 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009176757 RMS 0.001460697 Search for a local minimum. Step number 1 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.01132 0.01166 0.01215 Eigenvalues --- 0.01388 0.01486 0.01506 0.01570 0.01690 Eigenvalues --- 0.01690 0.01787 0.01789 0.01831 0.01930 Eigenvalues --- 0.02031 0.02064 0.02065 0.02125 0.02130 Eigenvalues --- 0.02133 0.02153 0.02167 0.02167 0.02180 Eigenvalues --- 0.02197 0.02197 0.02200 0.02247 0.02250 Eigenvalues --- 0.02255 0.02313 0.02321 0.02454 0.02461 Eigenvalues --- 0.02515 0.02550 0.04490 0.05531 0.05753 Eigenvalues --- 0.06913 0.07538 0.09237 0.12665 0.15933 Eigenvalues --- 0.15967 0.15996 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16888 0.17742 0.22000 0.22000 0.22034 Eigenvalues --- 0.22968 0.23128 0.23305 0.23471 0.23658 Eigenvalues --- 0.23908 0.24000 0.24644 0.24808 0.24946 Eigenvalues --- 0.24962 0.24967 0.24976 0.24993 0.24997 Eigenvalues --- 0.25000 0.25000 0.26181 0.27180 0.27928 Eigenvalues --- 0.34338 0.34890 0.34903 0.34957 0.35247 Eigenvalues --- 0.35299 0.35311 0.35371 0.35452 0.35459 Eigenvalues --- 0.35530 0.35726 0.35770 0.35815 0.35949 Eigenvalues --- 0.40131 0.40967 0.41565 0.42282 0.42343 Eigenvalues --- 0.43139 0.43993 0.44583 0.45295 0.45327 Eigenvalues --- 0.45819 0.46524 0.46701 0.46726 0.47762 Eigenvalues --- 0.47947 0.49834 0.51570 0.51685 0.53139 Eigenvalues --- 0.53369 0.53890 0.54000 0.55943 0.56883 Eigenvalues --- 0.58602 0.62132 1.26176 RFO step: Lambda=-1.78599274D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03734023 RMS(Int)= 0.00037434 Iteration 2 RMS(Cart)= 0.00068810 RMS(Int)= 0.00002422 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00002422 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37091 -0.00186 0.00000 -0.00677 -0.00677 3.36415 R2 3.21406 -0.00598 0.00000 -0.01676 -0.01677 3.19729 R3 2.53496 0.00502 0.00000 0.00880 0.00880 2.54376 R4 2.56825 0.00524 0.00000 0.00982 0.00982 2.57807 R5 1.83310 -0.00249 0.00000 -0.00466 -0.00466 1.82844 R6 2.67499 -0.00123 0.00000 -0.00283 -0.00283 2.67215 R7 2.56909 0.00019 0.00000 0.00079 0.00079 2.56988 R8 2.48738 0.00451 0.00000 0.00732 0.00732 2.49470 R9 2.55502 0.00137 0.00000 0.00211 0.00211 2.55713 R10 2.49319 0.00033 0.00000 0.00062 0.00062 2.49382 R11 2.55086 -0.00306 0.00000 -0.00585 -0.00585 2.54501 R12 2.71375 0.00177 0.00000 0.00439 0.00439 2.71814 R13 2.52650 0.00146 0.00000 0.00259 0.00260 2.52910 R14 2.54229 -0.00333 0.00000 -0.00584 -0.00583 2.53646 R15 2.19679 0.00124 0.00000 0.00098 0.00098 2.19778 R16 2.04373 0.00015 0.00000 0.00041 0.00041 2.04414 R17 2.04161 -0.00039 0.00000 -0.00108 -0.00108 2.04053 R18 2.92295 0.00062 0.00000 0.00219 0.00219 2.92514 R19 2.05745 -0.00054 0.00000 -0.00154 -0.00154 2.05591 R20 2.06763 -0.00111 0.00000 -0.00321 -0.00321 2.06442 R21 2.96296 0.00065 0.00000 0.00246 0.00246 2.96542 R22 2.78235 0.00009 0.00000 0.00025 0.00025 2.78260 R23 2.64066 -0.00075 0.00000 -0.00198 -0.00201 2.63865 R24 2.63766 0.00122 0.00000 0.00271 0.00271 2.64037 R25 2.62573 -0.00029 0.00000 -0.00103 -0.00105 2.62468 R26 2.04822 -0.00016 0.00000 -0.00044 -0.00044 2.04779 R27 2.64916 0.00061 0.00000 0.00126 0.00126 2.65042 R28 2.58935 0.00606 0.00000 0.01218 0.01221 2.60156 R29 2.05855 0.00035 0.00000 0.00099 0.00099 2.05954 R30 2.57499 0.00245 0.00000 0.00504 0.00506 2.58005 R31 2.62193 -0.00242 0.00000 -0.00504 -0.00504 2.61690 R32 2.04948 0.00008 0.00000 0.00022 0.00022 2.04970 R33 2.63392 0.00451 0.00000 0.00961 0.00960 2.64352 R34 2.04512 -0.00015 0.00000 -0.00041 -0.00041 2.04471 R35 2.77743 -0.00011 0.00000 -0.00029 -0.00029 2.77714 R36 2.64868 0.00057 0.00000 0.00125 0.00125 2.64993 R37 2.64984 0.00096 0.00000 0.00209 0.00209 2.65193 R38 2.62020 -0.00044 0.00000 -0.00090 -0.00090 2.61930 R39 2.05276 -0.00078 0.00000 -0.00220 -0.00220 2.05056 R40 2.64887 0.00072 0.00000 0.00160 0.00160 2.65047 R41 2.05172 -0.00050 0.00000 -0.00142 -0.00142 2.05030 R42 2.64928 0.00065 0.00000 0.00144 0.00144 2.65072 R43 2.70261 -0.00074 0.00000 -0.00180 -0.00180 2.70081 R44 2.61973 -0.00092 0.00000 -0.00193 -0.00193 2.61780 R45 2.05192 -0.00042 0.00000 -0.00117 -0.00117 2.05075 R46 2.05077 -0.00045 0.00000 -0.00125 -0.00125 2.04952 A1 1.54915 -0.00031 0.00000 -0.00181 -0.00184 1.54731 A2 1.88409 0.00269 0.00000 0.01660 0.01660 1.90069 A3 1.78496 0.00107 0.00000 0.00630 0.00629 1.79125 A4 1.78164 0.00223 0.00000 0.00804 0.00806 1.78969 A5 1.91481 -0.00023 0.00000 -0.00151 -0.00153 1.91328 A6 2.10043 0.00205 0.00000 0.00943 0.00941 2.10984 A7 2.25533 -0.00179 0.00000 -0.00595 -0.00599 2.24934 A8 1.95954 -0.00175 0.00000 -0.00652 -0.00652 1.95302 A9 2.01589 -0.00251 0.00000 -0.01016 -0.01015 2.00574 A10 2.14781 0.00127 0.00000 0.00520 0.00520 2.15301 A11 2.11945 0.00123 0.00000 0.00494 0.00494 2.12439 A12 1.92729 -0.00056 0.00000 -0.00263 -0.00263 1.92466 A13 2.21561 0.00090 0.00000 0.00511 0.00510 2.22072 A14 2.14028 -0.00033 0.00000 -0.00248 -0.00248 2.13780 A15 1.93647 -0.00096 0.00000 -0.00392 -0.00394 1.93253 A16 1.87769 0.00051 0.00000 0.00640 0.00640 1.88409 A17 1.91977 0.00005 0.00000 -0.00399 -0.00401 1.91576 A18 1.92486 0.00061 0.00000 0.00679 0.00679 1.93165 A19 1.88751 0.00016 0.00000 -0.00230 -0.00232 1.88519 A20 1.91780 -0.00037 0.00000 -0.00302 -0.00301 1.91479 A21 1.82760 -0.00030 0.00000 -0.00210 -0.00209 1.82550 A22 1.94367 -0.00003 0.00000 0.00560 0.00559 1.94925 A23 1.95536 0.00103 0.00000 0.00735 0.00731 1.96267 A24 1.89981 0.00103 0.00000 0.00424 0.00422 1.90404 A25 1.96952 -0.00160 0.00000 -0.01414 -0.01413 1.95539 A26 1.86863 -0.00012 0.00000 -0.00086 -0.00088 1.86775 A27 2.08438 -0.00150 0.00000 -0.00516 -0.00517 2.07921 A28 2.11116 0.00263 0.00000 0.01126 0.01125 2.12240 A29 2.08127 -0.00111 0.00000 -0.00507 -0.00508 2.07618 A30 2.08471 -0.00081 0.00000 -0.00548 -0.00557 2.07914 A31 2.12830 -0.00023 0.00000 -0.00053 -0.00058 2.12772 A32 2.06648 0.00108 0.00000 0.00768 0.00764 2.07412 A33 2.07372 -0.00154 0.00000 -0.00502 -0.00510 2.06862 A34 2.09189 0.00028 0.00000 0.00218 0.00210 2.09399 A35 2.11569 0.00129 0.00000 0.00412 0.00405 2.11974 A36 2.04076 0.00341 0.00000 0.01577 0.01575 2.05651 A37 2.08181 -0.00185 0.00000 -0.00817 -0.00828 2.07353 A38 2.15814 -0.00152 0.00000 -0.00613 -0.00623 2.15190 A39 2.15778 -0.00918 0.00000 -0.03504 -0.03491 2.12287 A40 2.07637 -0.00220 0.00000 -0.00886 -0.00890 2.06747 A41 2.12443 -0.00420 0.00000 -0.01679 -0.01683 2.10761 A42 2.08049 0.00642 0.00000 0.02611 0.02616 2.10665 A43 2.22544 0.00008 0.00000 0.00037 0.00034 2.22579 A44 2.04942 0.00007 0.00000 0.00053 0.00051 2.04993 A45 2.00827 -0.00014 0.00000 -0.00078 -0.00081 2.00746 A46 1.96521 0.00159 0.00000 0.00626 0.00624 1.97145 A47 2.19297 0.00013 0.00000 0.00035 0.00033 2.19330 A48 2.12388 -0.00173 0.00000 -0.00707 -0.00708 2.11680 A49 1.94637 0.00096 0.00000 0.00398 0.00395 1.95032 A50 2.10467 -0.00099 0.00000 -0.00518 -0.00517 2.09950 A51 2.23192 0.00003 0.00000 0.00114 0.00115 2.23307 A52 2.00440 -0.00049 0.00000 -0.00182 -0.00184 2.00255 A53 2.08899 0.00100 0.00000 0.00397 0.00397 2.09295 A54 2.18965 -0.00051 0.00000 -0.00203 -0.00203 2.18762 A55 2.12515 -0.00125 0.00000 -0.00505 -0.00505 2.12009 A56 2.08013 0.00023 0.00000 0.00085 0.00085 2.08098 A57 2.07791 0.00102 0.00000 0.00421 0.00420 2.08211 A58 2.10721 -0.00067 0.00000 -0.00274 -0.00274 2.10447 A59 2.10200 0.00080 0.00000 0.00427 0.00427 2.10627 A60 2.07387 -0.00013 0.00000 -0.00149 -0.00149 2.07237 A61 2.09062 -0.00069 0.00000 -0.00276 -0.00276 2.08786 A62 2.10444 -0.00037 0.00000 -0.00300 -0.00300 2.10144 A63 2.08811 0.00105 0.00000 0.00577 0.00577 2.09388 A64 2.09292 0.00157 0.00000 0.00651 0.00651 2.09942 A65 2.09321 -0.00055 0.00000 -0.00233 -0.00233 2.09088 A66 2.09706 -0.00102 0.00000 -0.00417 -0.00417 2.09288 A67 2.09212 -0.00111 0.00000 -0.00479 -0.00479 2.08733 A68 2.08753 0.00111 0.00000 0.00586 0.00586 2.09339 A69 2.10354 -0.00001 0.00000 -0.00107 -0.00107 2.10246 A70 2.10556 -0.00012 0.00000 -0.00040 -0.00040 2.10516 A71 2.07322 0.00086 0.00000 0.00513 0.00513 2.07834 A72 2.10441 -0.00074 0.00000 -0.00473 -0.00473 2.09968 A73 3.13997 0.00010 0.00000 0.00559 0.00559 3.14556 A74 3.14094 0.00002 0.00000 0.00099 0.00099 3.14193 D1 -0.00450 -0.00013 0.00000 -0.00954 -0.00954 -0.01404 D2 3.08642 -0.00039 0.00000 -0.01994 -0.01999 3.06643 D3 -0.00418 0.00020 0.00000 0.01241 0.01239 0.00821 D4 3.11641 0.00020 0.00000 0.00937 0.00935 3.12576 D5 -2.89686 -0.00075 0.00000 -0.00037 -0.00037 -2.89723 D6 -0.84645 0.00028 0.00000 0.00624 0.00622 -0.84023 D7 1.24592 0.00080 0.00000 0.01405 0.01408 1.25999 D8 0.00481 -0.00012 0.00000 -0.00316 -0.00314 0.00167 D9 3.13773 -0.00011 0.00000 -0.00420 -0.00419 3.13354 D10 -0.01436 0.00008 0.00000 0.00313 0.00314 -0.01123 D11 3.12724 0.00020 0.00000 0.00628 0.00628 3.13351 D12 -0.01512 -0.00005 0.00000 0.00027 0.00027 -0.01485 D13 -3.00181 -0.00004 0.00000 -0.01101 -0.01108 -3.01289 D14 0.00641 0.00009 0.00000 0.00180 0.00178 0.00819 D15 -3.12667 0.00008 0.00000 0.00281 0.00281 -3.12386 D16 0.01961 -0.00006 0.00000 -0.00241 -0.00240 0.01721 D17 -3.12199 -0.00017 0.00000 -0.00539 -0.00536 -3.12736 D18 2.98848 0.00040 0.00000 0.01201 0.01195 3.00043 D19 -0.15312 0.00028 0.00000 0.00902 0.00899 -0.14413 D20 1.70919 0.00061 0.00000 0.02701 0.02702 1.73620 D21 -0.39772 0.00011 0.00000 0.01697 0.01697 -0.38074 D22 -2.48628 0.00023 0.00000 0.01907 0.01909 -2.46719 D23 -1.24381 0.00036 0.00000 0.01240 0.01239 -1.23142 D24 2.93247 -0.00014 0.00000 0.00236 0.00235 2.93482 D25 0.84391 -0.00002 0.00000 0.00446 0.00446 0.84837 D26 0.01224 0.00003 0.00000 0.00379 0.00375 0.01600 D27 -3.08096 0.00022 0.00000 0.01350 0.01347 -3.06749 D28 -0.01589 0.00015 0.00000 0.00611 0.00609 -0.00980 D29 -3.14001 0.00004 0.00000 -0.00071 -0.00074 -3.14075 D30 1.21008 -0.00026 0.00000 -0.01046 -0.01047 1.19961 D31 -0.87011 -0.00057 0.00000 -0.01795 -0.01794 -0.88805 D32 -2.94192 -0.00011 0.00000 -0.01094 -0.01092 -2.95285 D33 -2.99434 0.00016 0.00000 -0.00060 -0.00062 -2.99496 D34 1.20866 -0.00015 0.00000 -0.00809 -0.00809 1.20057 D35 -0.86315 0.00031 0.00000 -0.00109 -0.00107 -0.86422 D36 -0.89683 0.00017 0.00000 -0.00168 -0.00171 -0.89853 D37 -2.97701 -0.00014 0.00000 -0.00917 -0.00918 -2.98619 D38 1.23436 0.00032 0.00000 -0.00217 -0.00216 1.23220 D39 -0.10604 0.00054 0.00000 0.04951 0.04952 -0.05652 D40 -3.12554 0.00043 0.00000 0.04007 0.04004 -3.08550 D41 1.90012 0.00077 0.00000 0.05261 0.05264 1.95276 D42 -1.11938 0.00066 0.00000 0.04316 0.04316 -1.07622 D43 -2.24901 -0.00064 0.00000 0.03752 0.03754 -2.21147 D44 1.01468 -0.00074 0.00000 0.02808 0.02806 1.04274 D45 0.13601 -0.00025 0.00000 0.00493 0.00491 0.14092 D46 -2.99437 -0.00050 0.00000 -0.00914 -0.00916 -3.00353 D47 -1.92161 0.00051 0.00000 0.01216 0.01219 -1.90942 D48 1.23120 0.00026 0.00000 -0.00190 -0.00188 1.22932 D49 2.27169 0.00027 0.00000 0.01588 0.01587 2.28756 D50 -0.85868 0.00002 0.00000 0.00181 0.00180 -0.85689 D51 -3.04901 -0.00034 0.00000 -0.01363 -0.01359 -3.06260 D52 -0.00113 0.00020 0.00000 0.00804 0.00805 0.00693 D53 -0.02740 0.00003 0.00000 -0.00319 -0.00321 -0.03061 D54 3.02048 0.00057 0.00000 0.01848 0.01844 3.03892 D55 0.02682 -0.00002 0.00000 0.00148 0.00147 0.02829 D56 3.10343 0.00017 0.00000 0.00881 0.00881 3.11224 D57 -2.99289 -0.00010 0.00000 -0.00794 -0.00798 -3.00087 D58 0.08372 0.00010 0.00000 -0.00062 -0.00064 0.08307 D59 -3.14112 -0.00036 0.00000 -0.01564 -0.01557 3.12650 D60 -0.06561 0.00022 0.00000 0.00665 0.00667 -0.05894 D61 0.09087 -0.00081 0.00000 -0.03613 -0.03613 0.05474 D62 -3.11681 -0.00023 0.00000 -0.01384 -0.01389 -3.13070 D63 -3.10942 0.00052 0.00000 0.01896 0.01901 -3.09041 D64 0.10506 -0.00006 0.00000 -0.00220 -0.00217 0.10289 D65 0.09894 0.00000 0.00000 -0.00329 -0.00328 0.09566 D66 -2.96977 -0.00058 0.00000 -0.02445 -0.02446 -2.99423 D67 -0.04129 -0.00005 0.00000 -0.00150 -0.00150 -0.04279 D68 3.02393 0.00055 0.00000 0.02064 0.02067 3.04459 D69 3.02533 0.00034 0.00000 0.01143 0.01139 3.03672 D70 -0.04942 0.00005 0.00000 0.00353 0.00352 -0.04590 D71 0.07487 0.00005 0.00000 0.00211 0.00210 0.07697 D72 -3.12170 -0.00012 0.00000 -0.00880 -0.00879 -3.13049 D73 -3.07771 0.00030 0.00000 0.01590 0.01589 -3.06182 D74 0.00890 0.00012 0.00000 0.00499 0.00500 0.01390 D75 0.01232 -0.00022 0.00000 -0.01342 -0.01343 -0.00111 D76 3.13528 -0.00009 0.00000 -0.00608 -0.00611 3.12917 D77 -3.10637 -0.00020 0.00000 -0.01001 -0.01002 -3.11638 D78 0.01659 -0.00007 0.00000 -0.00267 -0.00269 0.01390 D79 -2.97560 0.00005 0.00000 0.00352 0.00352 -2.97208 D80 0.16421 0.00006 0.00000 0.00386 0.00386 0.16807 D81 0.18545 -0.00007 0.00000 -0.00409 -0.00410 0.18136 D82 -2.95792 -0.00006 0.00000 -0.00375 -0.00376 -2.96168 D83 -3.13531 -0.00004 0.00000 -0.00177 -0.00176 -3.13707 D84 0.02230 -0.00009 0.00000 -0.00424 -0.00424 0.01805 D85 0.00806 -0.00005 0.00000 -0.00210 -0.00210 0.00596 D86 -3.11752 -0.00010 0.00000 -0.00458 -0.00458 -3.12210 D87 3.13561 0.00004 0.00000 0.00195 0.00195 3.13757 D88 -0.00536 0.00008 0.00000 0.00352 0.00352 -0.00184 D89 -0.00771 0.00005 0.00000 0.00228 0.00228 -0.00543 D90 3.13450 0.00009 0.00000 0.00384 0.00385 3.13835 D91 -0.00262 0.00001 0.00000 0.00045 0.00045 -0.00217 D92 -3.13872 -0.00002 0.00000 -0.00064 -0.00064 -3.13936 D93 3.12321 0.00007 0.00000 0.00294 0.00294 3.12615 D94 -0.01289 0.00005 0.00000 0.00185 0.00185 -0.01104 D95 -0.00327 0.00002 0.00000 0.00105 0.00105 -0.00222 D96 3.14127 -0.00001 0.00000 -0.00037 -0.00037 3.14090 D97 3.13288 0.00005 0.00000 0.00211 0.00211 3.13499 D98 -0.00577 0.00002 0.00000 0.00069 0.00069 -0.00507 D99 0.00361 -0.00002 0.00000 -0.00087 -0.00087 0.00274 D100 -3.13910 -0.00005 0.00000 -0.00201 -0.00201 -3.14111 D101 -3.14093 0.00001 0.00000 0.00055 0.00055 -3.14038 D102 -0.00047 -0.00001 0.00000 -0.00058 -0.00059 -0.00105 D103 0.00193 -0.00002 0.00000 -0.00081 -0.00081 0.00112 D104 -3.14029 -0.00006 0.00000 -0.00240 -0.00240 3.14049 D105 -3.13853 0.00001 0.00000 0.00033 0.00033 -3.13820 D106 0.00244 -0.00003 0.00000 -0.00126 -0.00126 0.00118 Item Value Threshold Converged? Maximum Force 0.009177 0.000002 NO RMS Force 0.001461 0.000001 NO Maximum Displacement 0.218401 0.000006 NO RMS Displacement 0.037594 0.000004 NO Predicted change in Energy=-9.162649D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.192587 5.323463 7.764372 2 9 0 -0.109587 7.413018 1.303900 3 9 0 3.050570 10.146165 4.806073 4 8 0 2.686447 5.907584 5.068512 5 1 0 1.734362 5.739716 5.029166 6 7 0 4.811933 6.195915 1.548926 7 7 0 4.812401 8.203555 2.584634 8 7 0 4.684076 7.203575 3.487221 9 7 0 1.866142 7.707896 8.777670 10 7 0 -0.093228 9.163497 15.972149 11 6 0 4.891195 7.549255 1.441300 12 6 0 4.673277 6.017386 2.849569 13 6 0 4.407408 7.487890 4.869809 14 6 0 2.901819 7.300921 5.176881 15 6 0 2.059574 8.101556 4.122320 16 6 0 1.287273 7.399553 3.194728 17 6 0 0.617176 8.103334 2.202379 18 6 0 0.643128 9.504818 2.154512 19 6 0 1.449085 10.163837 3.055285 20 6 0 2.165224 9.489589 4.002168 21 6 0 2.539648 7.824360 6.504687 22 6 0 2.186205 7.098593 7.629861 23 6 0 1.778691 5.485533 9.396874 24 6 0 1.644376 6.827958 9.766674 25 6 0 1.278529 7.308094 11.106579 26 6 0 1.235607 6.441649 12.208319 27 6 0 0.882886 6.913393 13.463007 28 6 0 0.569016 8.270076 13.630610 29 6 0 0.613726 9.146941 12.536680 30 6 0 0.966952 8.664447 11.287107 31 6 0 0.204012 8.760291 14.922543 32 1 0 5.018539 8.064540 0.498768 33 1 0 4.566634 5.078732 3.372566 34 1 0 1.247196 6.316692 3.185380 35 1 0 -0.006612 10.018165 1.445915 36 1 0 2.547226 8.900899 6.636892 37 1 0 1.628816 4.607849 10.011664 38 1 0 1.489723 5.392512 12.097854 39 1 0 0.852593 6.240929 14.313916 40 1 0 0.370215 10.195676 12.672819 41 1 0 1.004216 9.332056 10.433189 42 1 0 4.715970 8.511801 5.069821 43 1 0 4.969975 6.802290 5.507700 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.169654 0.000000 3 F 5.722423 5.451780 0.000000 4 O 2.802277 4.925083 4.262281 0.000000 5 H 2.804387 4.480814 4.604234 0.967571 0.000000 6 N 6.801022 5.075701 5.414414 4.121687 4.668150 7 N 6.479817 5.146960 3.436942 3.995098 4.639026 8 N 5.294937 5.271619 3.614768 2.858425 3.636109 9 N 2.611294 7.736130 4.808494 4.203794 4.235845 10 N 9.345502 14.772338 11.641751 11.713961 11.610825 11 C 7.226194 5.004525 4.631796 4.551117 5.110069 12 C 5.548931 5.216577 4.848495 2.980479 3.669464 13 C 4.238947 5.755394 2.985213 2.344900 3.197918 14 C 3.332935 4.907251 2.873159 1.414043 1.955029 15 C 4.582579 3.622546 2.372766 2.470175 2.550769 16 C 5.100136 2.350879 3.639990 2.773937 2.513983 17 C 6.414465 1.346100 4.107771 4.161480 3.850392 18 C 7.166246 2.380283 3.638389 5.060301 4.861113 19 C 6.793932 3.614390 2.372830 4.868248 4.852879 20 C 5.613513 4.094822 1.364255 3.773529 3.911766 21 C 2.821656 5.851140 2.921834 2.399621 2.677945 22 C 1.780230 6.737010 4.243655 2.868668 2.968892 23 C 1.691934 8.530945 6.664430 4.442620 4.375323 24 C 2.563835 8.662403 6.131513 4.899564 4.861723 25 C 3.993070 9.901030 7.133804 6.356250 6.293055 26 C 4.681326 11.029935 8.474125 7.305273 7.230609 27 C 6.059508 12.209771 9.491691 8.644769 8.557582 28 C 6.762490 12.375090 9.356831 9.130959 9.041328 29 C 6.315593 11.388811 8.166942 8.400187 8.320323 30 C 5.007396 10.118766 6.967120 7.016259 6.950165 31 C 8.185696 13.688715 10.600307 10.554731 10.456804 32 H 8.263686 5.231673 5.172904 5.565399 6.059301 33 H 4.998394 5.620971 5.480171 2.664269 3.347086 34 H 4.779898 2.565689 4.532513 2.405202 1.992430 35 H 8.173102 2.611046 4.544602 6.105133 5.846007 36 H 3.767629 6.141111 2.270670 3.382179 3.638490 37 H 2.424925 9.312152 7.732562 5.219449 5.110533 38 H 4.390655 11.097283 8.843277 7.149063 7.081437 39 H 6.747878 13.098095 10.510997 9.431417 9.339985 40 H 7.152087 11.714338 8.310984 9.032063 8.952202 41 H 4.960204 9.395062 6.042746 6.583060 6.530045 42 H 4.877865 6.218963 2.348247 3.301653 4.071375 43 H 3.872129 6.621697 3.918915 2.491563 3.439077 6 7 8 9 10 6 N 0.000000 7 N 2.259050 0.000000 8 N 2.188313 1.353177 0.000000 9 N 7.951006 6.876031 6.015309 0.000000 10 N 15.520841 14.290284 13.510638 7.597265 0.000000 11 C 1.359925 1.319671 2.085231 7.937156 15.446547 12 C 1.320140 2.206554 1.346760 6.773494 14.311523 13 C 3.586238 2.428625 1.438377 4.666670 12.096501 14 C 4.246366 3.344370 2.457818 3.768811 11.356818 15 C 4.222476 3.154827 2.845651 4.675967 12.090522 16 C 4.071932 3.666764 3.415001 5.621335 12.972269 17 C 4.654163 4.213796 4.358906 6.704531 13.828781 18 C 5.356725 4.388750 4.837468 6.970719 13.841453 19 C 5.415004 3.921238 4.406232 6.241095 13.047022 20 C 4.885872 3.266623 3.440297 5.105811 12.185540 21 C 5.689875 4.547088 3.753538 2.373526 9.917568 22 C 6.684836 5.794148 4.838579 1.338341 8.891199 23 C 8.443666 7.937106 6.805655 2.308670 7.763101 24 C 8.829737 7.969337 6.986586 1.342237 6.854337 25 C 10.250395 9.268961 8.346454 2.434943 5.384980 26 C 11.246028 10.416961 9.409039 3.710836 4.831219 27 C 12.565727 11.638067 10.679399 4.852876 3.508783 28 C 12.971953 11.833187 10.998158 5.054662 2.592214 29 C 12.127004 10.842604 10.111237 4.215395 3.507493 30 C 10.756844 9.525383 8.762955 2.832103 4.829353 31 C 14.375763 13.182229 12.379859 6.452106 1.163014 32 H 2.153434 2.100632 3.127935 8.865947 16.332893 33 H 2.152657 3.231990 2.131173 6.589409 14.040979 34 H 3.924273 4.078214 3.562277 5.795882 13.168238 35 H 6.151307 5.273744 5.838784 7.911965 14.551613 36 H 6.191383 4.694475 4.167429 2.543632 9.705049 37 H 9.179984 8.844494 7.657725 3.345049 7.697191 38 H 11.088842 10.461525 9.360921 4.065257 5.633491 39 H 13.365004 12.534273 11.524941 5.816295 3.490805 40 H 12.628061 11.201474 10.580041 4.857884 3.487944 41 H 10.161900 8.796340 8.143603 2.474178 5.649148 42 H 4.215357 2.506086 2.053557 4.745095 11.933727 43 H 4.008061 3.245409 2.079688 4.598544 11.862378 11 12 13 14 15 11 C 0.000000 12 C 2.092208 0.000000 13 C 3.463018 2.512855 0.000000 14 C 4.239558 3.194043 1.547917 0.000000 15 C 3.938399 3.577025 2.539222 1.569233 0.000000 16 C 4.010633 3.673492 3.542448 2.558401 1.396311 17 C 4.376470 4.606734 4.675448 3.835508 2.401393 18 C 4.730642 5.374699 5.060695 4.369618 2.801380 19 C 4.614012 5.256500 4.382335 3.848102 2.400888 20 C 4.213533 4.435652 3.128416 2.590905 1.397223 21 C 5.589575 4.601893 2.504909 1.472490 2.446014 22 C 6.768926 5.495974 3.564152 2.563230 3.650317 23 C 8.788504 7.178350 5.604811 4.729207 5.894353 24 C 8.965152 7.594577 5.661196 4.782369 5.801135 25 C 10.321198 9.020447 6.979936 6.147881 7.072446 26 C 11.424483 9.979167 8.062795 7.277069 8.295637 27 C 12.688274 11.305528 9.305662 8.537339 9.489192 28 C 12.952996 11.753741 9.596703 8.823082 9.625889 29 C 11.998200 10.959662 8.713517 7.925263 8.601439 30 C 10.657544 9.588317 7.375821 6.552692 7.269446 31 C 14.324112 13.162619 10.970186 10.216939 10.978244 32 H 1.081712 3.136290 4.451068 5.191181 4.678351 33 H 3.152557 1.079801 2.840974 3.311387 3.998118 34 H 4.223714 3.455487 3.767751 2.769939 2.173374 35 H 5.484894 6.314891 6.132611 5.455501 3.886600 36 H 5.857927 5.213306 2.929070 2.194834 2.683249 37 H 9.630479 7.908928 6.515664 5.678758 6.861189 38 H 11.392265 9.800830 8.071439 7.316824 8.442322 39 H 13.554566 12.086308 10.167731 9.423816 10.430118 40 H 12.393136 11.509591 9.193367 8.424827 8.963833 41 H 9.956961 9.053195 6.777452 5.946023 6.515749 42 H 3.758107 3.339678 1.087938 2.183767 2.850000 43 H 4.135187 2.787430 1.092444 2.152985 3.475313 16 17 18 19 20 16 C 0.000000 17 C 1.388918 0.000000 18 C 2.434977 1.402541 0.000000 19 C 2.772525 2.380167 1.376687 0.000000 20 C 2.406451 2.749072 2.393917 1.365303 0.000000 21 C 3.564370 4.720548 5.034357 4.308231 3.029156 22 C 4.535312 5.738372 6.176605 5.555701 4.344820 23 C 6.509346 7.743562 8.360381 7.887390 6.729393 24 C 6.606415 7.739527 8.130996 7.497264 6.370643 25 C 7.912384 8.964071 9.239526 8.544454 7.484505 26 C 9.064495 10.161815 10.526779 9.883232 8.803127 27 C 10.287732 11.326442 11.604095 10.918179 9.888815 28 C 10.496730 11.429549 11.542570 10.779534 9.835751 29 C 9.527806 10.386861 10.388376 9.572290 8.681155 30 C 8.196899 9.108758 9.176894 8.381140 7.428799 31 C 11.856083 12.743816 12.797256 12.014655 11.119029 32 H 4.651102 4.719724 4.894906 4.866603 4.737718 33 H 4.021448 5.110360 6.038857 5.973112 5.061504 34 H 1.083643 2.134316 3.404664 3.854635 3.402528 35 H 3.404352 2.151262 1.089861 2.174936 3.395688 36 H 3.961062 4.901643 4.907345 3.953332 2.726582 37 H 7.374339 8.615495 9.310570 8.904634 7.761002 38 H 9.128793 10.297102 10.793416 10.224248 9.098488 39 H 11.187836 12.256153 12.591582 11.937410 10.890773 40 H 9.924389 10.680308 10.544503 9.677909 8.882613 41 H 7.497334 8.331014 8.288349 7.437959 6.536880 42 H 4.063131 5.018883 5.106188 4.178530 2.932960 43 H 4.389630 5.618248 6.104844 5.450779 4.165912 21 22 23 24 25 21 C 0.000000 22 C 1.384802 0.000000 23 C 3.796566 2.427007 0.000000 24 C 3.526313 2.220989 1.398891 0.000000 25 C 4.799412 3.599352 2.548525 1.469599 0.000000 26 C 6.011973 4.722022 3.018827 2.505585 1.402284 27 C 7.210612 5.979844 4.401668 3.774923 2.421792 28 C 7.406810 6.324292 5.209752 4.262172 2.792768 29 C 6.468642 5.544844 4.961998 3.756708 2.422501 30 C 5.103984 4.161001 3.786474 2.478571 1.403340 31 C 8.785866 7.737799 6.613369 5.691357 4.221971 32 H 6.501819 7.733541 9.814489 9.940231 11.273222 33 H 4.632206 5.279284 6.650594 7.244584 8.694633 34 H 3.867983 4.609394 6.289354 6.613061 7.983060 35 H 6.073499 7.181471 9.324688 9.063013 10.115557 36 H 1.084653 2.089170 4.457900 3.861057 4.911692 37 H 4.845043 3.491056 1.082016 2.233639 2.934767 38 H 6.188678 4.833090 2.717986 2.742047 2.167183 39 H 8.144780 6.869548 5.060195 4.652841 3.406944 40 H 6.955244 6.190410 5.907712 4.627169 3.408266 41 H 4.479266 3.774137 4.058263 2.669186 2.150610 42 H 2.695885 3.866610 6.042292 5.859218 7.050345 43 H 2.818706 3.512939 5.200368 5.403621 6.725330 26 27 28 29 30 26 C 0.000000 27 C 1.386072 0.000000 28 C 2.410478 1.402567 0.000000 29 C 2.795204 2.432955 1.402703 0.000000 30 C 2.421082 2.794244 2.409541 1.385280 0.000000 31 C 3.715817 2.449928 1.429205 2.451470 3.715865 32 H 12.412007 13.656510 13.866715 12.864108 11.539649 33 H 9.540640 10.897384 11.462683 10.777606 9.405053 34 H 9.023811 10.301378 10.647933 9.790730 8.439696 35 H 11.408940 12.443525 12.322904 11.142213 9.981455 36 H 6.229691 7.301784 7.295433 6.213409 4.917080 37 H 2.888378 4.217074 5.256601 5.292397 4.303580 38 H 1.085111 2.131894 3.387834 3.880165 3.411181 39 H 2.149541 1.084975 2.159805 3.414752 3.879186 40 H 3.880385 3.414764 2.159820 1.085208 2.149641 41 H 3.399865 3.878717 3.397161 2.147422 1.084558 42 H 8.207107 9.364455 9.515396 8.543172 7.261755 43 H 7.679444 8.944471 9.354385 8.595397 7.272783 31 32 33 34 35 31 C 0.000000 32 H 15.221991 0.000000 33 H 12.883644 4.168691 0.000000 34 H 12.034134 4.949332 3.547711 0.000000 35 H 13.536842 5.474110 7.001754 4.277695 0.000000 36 H 8.611761 6.669591 5.416899 4.503458 5.892080 37 H 6.587075 10.673992 7.275309 7.047264 10.262465 38 H 4.579721 12.414953 9.257240 8.963544 11.708949 39 H 2.671753 14.544379 11.612834 11.135787 13.438422 40 H 2.673801 13.204399 11.414366 10.287230 11.234628 41 H 4.595817 10.789537 8.979643 7.853801 9.069929 42 H 10.839540 4.602838 3.832616 4.516859 6.140408 43 H 10.732541 5.165755 2.773469 4.414528 7.183757 36 37 38 39 40 36 H 0.000000 37 H 5.537403 0.000000 38 H 6.576412 2.233211 0.000000 39 H 8.299633 4.666781 2.456965 0.000000 40 H 6.545857 6.315824 4.965307 4.308818 0.000000 41 H 4.120516 4.783925 4.304281 4.963677 2.482688 42 H 2.703805 7.013784 8.338578 10.273063 8.917769 43 H 3.398374 6.022010 7.584838 9.737422 9.165795 41 42 43 41 H 0.000000 42 H 6.573861 0.000000 43 H 6.810830 1.782886 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3387845 0.0578828 0.0550316 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.4792636399 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2815.4343141235 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-19779.chk" B after Tr= -0.039861 0.017547 -0.010109 Rot= 0.999999 -0.000257 -0.000187 0.001205 Ang= -0.14 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= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36122700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1769. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2912 1289. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1769. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3274 234. Error on total polarization charges = 0.01017 SCF Done: E(RAPFD) = -1753.59123029 A.U. after 12 cycles NFock= 12 Conv=0.88D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000125067 0.001503320 0.002388658 2 9 -0.001442625 -0.001121321 -0.001311923 3 9 0.001968449 0.001369959 0.002980810 4 8 -0.000061426 0.001758921 0.000954738 5 1 0.000572005 -0.000110125 0.000179600 6 7 0.000411699 -0.000989691 -0.001227645 7 7 0.000332148 0.001461797 0.001324520 8 7 -0.000615891 0.000879586 -0.002868347 9 7 -0.000677166 -0.000998964 0.002820265 10 7 -0.000014312 -0.000135518 0.000084283 11 6 -0.000415815 -0.001690381 0.002229605 12 6 0.000124597 0.000548824 0.000213773 13 6 0.000822999 -0.000029506 0.001405727 14 6 -0.001604121 -0.002234353 -0.002914500 15 6 0.002849690 0.000416148 0.003072766 16 6 -0.000323365 -0.000159468 -0.000859705 17 6 0.001031657 0.003154517 0.000865888 18 6 -0.000626688 -0.006102346 -0.000056802 19 6 0.001567594 0.008671230 0.000868143 20 6 -0.004655785 -0.007010341 -0.003608805 21 6 0.000064268 0.000430715 0.001003858 22 6 0.000563152 -0.001288999 -0.003159679 23 6 0.000130940 -0.002559713 -0.003424273 24 6 0.000410148 0.004263281 0.000246782 25 6 -0.000199600 -0.000104957 0.000367370 26 6 0.000202578 -0.000231444 -0.000657965 27 6 -0.000218764 0.000535983 0.000621197 28 6 0.000194975 -0.000775108 -0.000376245 29 6 -0.000182382 0.000348108 0.000471458 30 6 0.000284509 -0.000636285 -0.000568593 31 6 -0.000035513 0.000432767 0.000076019 32 1 -0.000099629 -0.000057798 0.000214743 33 1 -0.000110503 0.000065901 -0.000221996 34 1 -0.000359996 0.000242183 -0.000244532 35 1 -0.000039198 -0.000035123 -0.000296379 36 1 0.000231892 0.000471731 -0.000441613 37 1 0.000022029 -0.000055929 0.000190657 38 1 -0.000078730 0.000071615 0.000061717 39 1 0.000008069 0.000041907 -0.000051430 40 1 0.000023432 -0.000103758 -0.000013109 41 1 -0.000049173 0.000071713 0.000006628 42 1 -0.000095007 -0.000291399 -0.000272472 43 1 0.000213927 -0.000017678 -0.000073191 ------------------------------------------------------------------- Cartesian Forces: Max 0.008671230 RMS 0.001692548 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005080135 RMS 0.000840421 Search for a local minimum. Step number 2 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.08D-03 DEPred=-9.16D-04 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 1.61D-01 DXNew= 5.0454D-01 4.8305D-01 Trust test= 1.18D+00 RLast= 1.61D-01 DXMaxT set to 4.83D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00289 0.01134 0.01166 0.01203 Eigenvalues --- 0.01353 0.01487 0.01542 0.01585 0.01690 Eigenvalues --- 0.01692 0.01742 0.01791 0.01830 0.01926 Eigenvalues --- 0.02020 0.02059 0.02065 0.02094 0.02125 Eigenvalues --- 0.02132 0.02145 0.02166 0.02166 0.02167 Eigenvalues --- 0.02197 0.02200 0.02212 0.02235 0.02251 Eigenvalues --- 0.02254 0.02308 0.02359 0.02456 0.02467 Eigenvalues --- 0.02519 0.02558 0.04519 0.05531 0.05614 Eigenvalues --- 0.06596 0.07450 0.09201 0.12644 0.13158 Eigenvalues --- 0.15972 0.15984 0.15995 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16117 Eigenvalues --- 0.16462 0.17267 0.18130 0.22002 0.22010 Eigenvalues --- 0.22039 0.22973 0.23434 0.23477 0.23653 Eigenvalues --- 0.23806 0.24061 0.24287 0.24716 0.24916 Eigenvalues --- 0.24967 0.24977 0.24984 0.24998 0.24999 Eigenvalues --- 0.25000 0.26085 0.27124 0.27922 0.29966 Eigenvalues --- 0.34229 0.34403 0.34891 0.34960 0.35253 Eigenvalues --- 0.35299 0.35313 0.35378 0.35459 0.35482 Eigenvalues --- 0.35537 0.35735 0.35770 0.35836 0.35947 Eigenvalues --- 0.40112 0.41002 0.41545 0.42302 0.42317 Eigenvalues --- 0.42721 0.43562 0.44279 0.45318 0.45360 Eigenvalues --- 0.46407 0.46514 0.46661 0.47113 0.47511 Eigenvalues --- 0.48205 0.48673 0.51551 0.51922 0.52272 Eigenvalues --- 0.53467 0.53863 0.54065 0.55638 0.56707 Eigenvalues --- 0.59741 0.63326 1.26201 RFO step: Lambda=-1.93255882D-03 EMin= 2.29695434D-03 Quartic linear search produced a step of 0.27196. Iteration 1 RMS(Cart)= 0.09946752 RMS(Int)= 0.00520261 Iteration 2 RMS(Cart)= 0.00893989 RMS(Int)= 0.00009253 Iteration 3 RMS(Cart)= 0.00006810 RMS(Int)= 0.00008619 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00008619 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36415 -0.00113 -0.00184 -0.01112 -0.01297 3.35118 R2 3.19729 -0.00219 -0.00456 -0.02268 -0.02725 3.17005 R3 2.54376 0.00223 0.00239 0.01275 0.01514 2.55890 R4 2.57807 0.00369 0.00267 0.01759 0.02026 2.59833 R5 1.82844 -0.00055 -0.00127 -0.00539 -0.00665 1.82179 R6 2.67215 -0.00179 -0.00077 -0.00786 -0.00863 2.66352 R7 2.56988 -0.00015 0.00022 0.00041 0.00060 2.57049 R8 2.49470 -0.00061 0.00199 0.00513 0.00711 2.50181 R9 2.55713 -0.00157 0.00057 -0.00202 -0.00143 2.55571 R10 2.49382 0.00023 0.00017 0.00103 0.00119 2.49500 R11 2.54501 0.00009 -0.00159 -0.00490 -0.00647 2.53854 R12 2.71814 0.00021 0.00119 0.00446 0.00565 2.72379 R13 2.52910 0.00208 0.00071 0.00708 0.00779 2.53689 R14 2.53646 -0.00162 -0.00159 -0.00877 -0.01034 2.52612 R15 2.19778 0.00003 0.00027 0.00089 0.00116 2.19893 R16 2.04414 -0.00023 0.00011 -0.00047 -0.00035 2.04378 R17 2.04053 -0.00015 -0.00029 -0.00149 -0.00179 2.03874 R18 2.92514 0.00040 0.00060 0.00375 0.00435 2.92949 R19 2.05591 -0.00035 -0.00042 -0.00264 -0.00306 2.05284 R20 2.06442 0.00008 -0.00087 -0.00248 -0.00335 2.06107 R21 2.96542 -0.00123 0.00067 -0.00398 -0.00331 2.96211 R22 2.78260 0.00000 0.00007 0.00022 0.00029 2.78289 R23 2.63865 0.00067 -0.00055 -0.00010 -0.00074 2.63791 R24 2.64037 -0.00146 0.00074 -0.00175 -0.00092 2.63945 R25 2.62468 -0.00011 -0.00029 -0.00149 -0.00195 2.62273 R26 2.04779 -0.00023 -0.00012 -0.00121 -0.00132 2.04646 R27 2.65042 -0.00176 0.00034 -0.00400 -0.00374 2.64668 R28 2.60156 0.00351 0.00332 0.01982 0.02323 2.62479 R29 2.05954 0.00020 0.00027 0.00160 0.00187 2.06141 R30 2.58005 0.00207 0.00138 0.00978 0.01132 2.59137 R31 2.61690 -0.00101 -0.00137 -0.00712 -0.00849 2.60840 R32 2.04970 0.00042 0.00006 0.00172 0.00178 2.05147 R33 2.64352 0.00244 0.00261 0.01504 0.01766 2.66118 R34 2.04471 0.00015 -0.00011 0.00020 0.00008 2.04480 R35 2.77714 -0.00012 -0.00008 -0.00069 -0.00077 2.77636 R36 2.64993 -0.00010 0.00034 0.00080 0.00114 2.65107 R37 2.65193 -0.00043 0.00057 0.00056 0.00113 2.65306 R38 2.61930 0.00052 -0.00025 0.00065 0.00040 2.61970 R39 2.05056 -0.00009 -0.00060 -0.00225 -0.00285 2.04771 R40 2.65047 -0.00043 0.00044 0.00017 0.00061 2.65107 R41 2.05030 -0.00007 -0.00039 -0.00147 -0.00186 2.04845 R42 2.65072 -0.00006 0.00039 0.00108 0.00147 2.65220 R43 2.70081 0.00026 -0.00049 -0.00073 -0.00122 2.69959 R44 2.61780 0.00039 -0.00052 -0.00062 -0.00114 2.61666 R45 2.05075 -0.00011 -0.00032 -0.00141 -0.00172 2.04902 R46 2.04952 0.00004 -0.00034 -0.00094 -0.00128 2.04823 A1 1.54731 0.00063 -0.00050 0.00123 0.00070 1.54800 A2 1.90069 0.00036 0.00451 0.01714 0.02165 1.92234 A3 1.79125 -0.00160 0.00171 -0.00300 -0.00130 1.78995 A4 1.78969 -0.00175 0.00219 -0.00302 -0.00078 1.78891 A5 1.91328 0.00109 -0.00042 0.00430 0.00382 1.91710 A6 2.10984 -0.00042 0.00256 0.00674 0.00918 2.11901 A7 2.24934 -0.00065 -0.00163 -0.00772 -0.00951 2.23983 A8 1.95302 0.00019 -0.00177 -0.00397 -0.00573 1.94729 A9 2.00574 0.00194 -0.00276 0.00250 -0.00027 2.00547 A10 2.15301 -0.00092 0.00142 -0.00072 0.00069 2.15370 A11 2.12439 -0.00103 0.00134 -0.00181 -0.00047 2.12393 A12 1.92466 0.00032 -0.00072 -0.00074 -0.00142 1.92324 A13 2.22072 -0.00032 0.00139 0.00234 0.00370 2.22442 A14 2.13780 -0.00000 -0.00067 -0.00161 -0.00231 2.13549 A15 1.93253 -0.00013 -0.00107 -0.00446 -0.00554 1.92698 A16 1.88409 -0.00013 0.00174 0.00229 0.00404 1.88812 A17 1.91576 -0.00002 -0.00109 -0.00339 -0.00450 1.91126 A18 1.93165 0.00011 0.00185 0.00629 0.00814 1.93979 A19 1.88519 0.00017 -0.00063 0.00089 0.00023 1.88542 A20 1.91479 -0.00001 -0.00082 -0.00172 -0.00254 1.91225 A21 1.82550 -0.00042 -0.00057 -0.00103 -0.00170 1.82380 A22 1.94925 0.00079 0.00152 0.01856 0.02004 1.96929 A23 1.96267 0.00040 0.00199 0.00845 0.01040 1.97307 A24 1.90404 0.00079 0.00115 0.00925 0.01011 1.91415 A25 1.95539 -0.00042 -0.00384 -0.02156 -0.02539 1.92999 A26 1.86775 -0.00107 -0.00024 -0.01294 -0.01325 1.85450 A27 2.07921 0.00214 -0.00141 0.00771 0.00612 2.08532 A28 2.12240 -0.00127 0.00306 0.00398 0.00683 2.12923 A29 2.07618 -0.00083 -0.00138 -0.00862 -0.01014 2.06605 A30 2.07914 -0.00036 -0.00151 -0.00833 -0.01016 2.06899 A31 2.12772 0.00062 -0.00016 0.00472 0.00456 2.13228 A32 2.07412 -0.00025 0.00208 0.00477 0.00686 2.08098 A33 2.06862 -0.00031 -0.00139 -0.00577 -0.00711 2.06152 A34 2.09399 -0.00033 0.00057 0.00030 0.00092 2.09491 A35 2.11974 0.00063 0.00110 0.00585 0.00668 2.12642 A36 2.05651 0.00208 0.00428 0.02608 0.03036 2.08687 A37 2.07353 -0.00119 -0.00225 -0.01483 -0.01717 2.05636 A38 2.15190 -0.00090 -0.00169 -0.01072 -0.01251 2.13939 A39 2.12287 -0.00508 -0.00949 -0.05534 -0.06437 2.05850 A40 2.06747 -0.00254 -0.00242 -0.02064 -0.02345 2.04402 A41 2.10761 -0.00102 -0.00458 -0.01951 -0.02448 2.08313 A42 2.10665 0.00359 0.00711 0.04205 0.04924 2.15589 A43 2.22579 -0.00046 0.00009 -0.00242 -0.00236 2.22343 A44 2.04993 -0.00032 0.00014 -0.00272 -0.00260 2.04733 A45 2.00746 0.00078 -0.00022 0.00512 0.00488 2.01234 A46 1.97145 -0.00042 0.00170 0.00351 0.00517 1.97662 A47 2.19330 -0.00018 0.00009 -0.00085 -0.00078 2.19252 A48 2.11680 0.00059 -0.00193 -0.00317 -0.00511 2.11169 A49 1.95032 0.00020 0.00107 0.00421 0.00523 1.95555 A50 2.09950 0.00001 -0.00141 -0.00370 -0.00514 2.09436 A51 2.23307 -0.00021 0.00031 -0.00010 0.00017 2.23324 A52 2.00255 -0.00061 -0.00050 -0.00478 -0.00527 1.99728 A53 2.09295 0.00074 0.00108 0.00725 0.00832 2.10127 A54 2.18762 -0.00014 -0.00055 -0.00252 -0.00308 2.18454 A55 2.12009 0.00014 -0.00137 -0.00364 -0.00502 2.11508 A56 2.08098 -0.00025 0.00023 -0.00058 -0.00035 2.08063 A57 2.08211 0.00011 0.00114 0.00422 0.00536 2.08748 A58 2.10447 -0.00008 -0.00075 -0.00278 -0.00353 2.10094 A59 2.10627 0.00011 0.00116 0.00440 0.00556 2.11183 A60 2.07237 -0.00002 -0.00041 -0.00159 -0.00200 2.07037 A61 2.08786 -0.00005 -0.00075 -0.00262 -0.00337 2.08449 A62 2.10144 0.00003 -0.00082 -0.00245 -0.00326 2.09817 A63 2.09388 0.00003 0.00157 0.00507 0.00664 2.10052 A64 2.09942 0.00010 0.00177 0.00617 0.00795 2.10737 A65 2.09088 0.00008 -0.00063 -0.00163 -0.00227 2.08861 A66 2.09288 -0.00018 -0.00113 -0.00454 -0.00568 2.08721 A67 2.08733 -0.00006 -0.00130 -0.00447 -0.00577 2.08156 A68 2.09339 0.00003 0.00159 0.00521 0.00680 2.10019 A69 2.10246 0.00003 -0.00029 -0.00074 -0.00103 2.10143 A70 2.10516 -0.00003 -0.00011 -0.00051 -0.00062 2.10453 A71 2.07834 0.00009 0.00139 0.00508 0.00647 2.08481 A72 2.09968 -0.00006 -0.00129 -0.00457 -0.00585 2.09383 A73 3.14556 -0.00034 0.00152 -0.01930 -0.01778 3.12778 A74 3.14193 -0.00005 0.00027 -0.00247 -0.00220 3.13974 D1 -0.01404 0.00027 -0.00259 0.01300 0.01043 -0.00361 D2 3.06643 0.00024 -0.00544 0.00338 -0.00208 3.06435 D3 0.00821 -0.00030 0.00337 -0.01305 -0.00969 -0.00148 D4 3.12576 -0.00003 0.00254 0.00347 0.00598 3.13174 D5 -2.89723 -0.00065 -0.00010 -0.01675 -0.01686 -2.91410 D6 -0.84023 0.00044 0.00169 0.00301 0.00458 -0.83565 D7 1.25999 -0.00009 0.00383 0.00545 0.00940 1.26940 D8 0.00167 0.00013 -0.00086 0.00414 0.00332 0.00499 D9 3.13354 0.00008 -0.00114 -0.00012 -0.00126 3.13228 D10 -0.01123 -0.00009 0.00085 -0.00128 -0.00045 -0.01167 D11 3.13351 -0.00004 0.00171 0.00348 0.00514 3.13866 D12 -0.01485 0.00004 0.00007 0.00396 0.00407 -0.01078 D13 -3.01289 -0.00007 -0.00301 -0.01735 -0.02060 -3.03349 D14 0.00819 -0.00010 0.00048 -0.00511 -0.00467 0.00352 D15 -3.12386 -0.00005 0.00076 -0.00094 -0.00018 -3.12404 D16 0.01721 0.00006 -0.00065 -0.00169 -0.00235 0.01486 D17 -3.12736 0.00001 -0.00146 -0.00617 -0.00759 -3.13495 D18 3.00043 0.00023 0.00325 0.02350 0.02662 3.02705 D19 -0.14413 0.00018 0.00244 0.01901 0.02138 -0.12276 D20 1.73620 0.00015 0.00735 0.03227 0.03961 1.77581 D21 -0.38074 0.00018 0.00462 0.02578 0.03040 -0.35034 D22 -2.46719 0.00028 0.00519 0.02845 0.03366 -2.43353 D23 -1.23142 -0.00014 0.00337 0.00499 0.00835 -1.22308 D24 2.93482 -0.00011 0.00064 -0.00149 -0.00086 2.93396 D25 0.84837 -0.00002 0.00121 0.00117 0.00239 0.85077 D26 0.01600 -0.00015 0.00102 -0.00916 -0.00813 0.00786 D27 -3.06749 -0.00010 0.00366 -0.00010 0.00358 -3.06391 D28 -0.00980 -0.00009 0.00166 -0.00098 0.00068 -0.00912 D29 -3.14075 0.00005 -0.00020 0.00378 0.00358 -3.13717 D30 1.19961 0.00045 -0.00285 0.01104 0.00814 1.20775 D31 -0.88805 -0.00063 -0.00488 -0.01469 -0.01958 -0.90764 D32 -2.95285 0.00043 -0.00297 0.00856 0.00566 -2.94718 D33 -2.99496 0.00028 -0.00017 0.01509 0.01487 -2.98009 D34 1.20057 -0.00080 -0.00220 -0.01063 -0.01286 1.18772 D35 -0.86422 0.00026 -0.00029 0.01261 0.01239 -0.85183 D36 -0.89853 0.00044 -0.00046 0.01729 0.01677 -0.88176 D37 -2.98619 -0.00064 -0.00250 -0.00843 -0.01095 -2.99714 D38 1.23220 0.00042 -0.00059 0.01481 0.01429 1.24649 D39 -0.05652 -0.00051 0.01347 -0.15612 -0.14268 -0.19920 D40 -3.08550 -0.00078 0.01089 -0.18751 -0.17682 3.02087 D41 1.95276 -0.00010 0.01432 -0.14124 -0.12674 1.82602 D42 -1.07622 -0.00037 0.01174 -0.17264 -0.16088 -1.23710 D43 -2.21147 -0.00079 0.01021 -0.16955 -0.15925 -2.37072 D44 1.04274 -0.00106 0.00763 -0.20094 -0.19339 0.84935 D45 0.14092 -0.00045 0.00134 -0.01074 -0.00945 0.13147 D46 -3.00353 -0.00041 -0.00249 -0.01854 -0.02106 -3.02459 D47 -1.90942 0.00011 0.00332 -0.00053 0.00296 -1.90646 D48 1.22932 0.00014 -0.00051 -0.00833 -0.00865 1.22067 D49 2.28756 0.00006 0.00432 0.00892 0.01309 2.30065 D50 -0.85689 0.00010 0.00049 0.00112 0.00148 -0.85541 D51 -3.06260 0.00002 -0.00370 -0.01860 -0.02233 -3.08493 D52 0.00693 0.00004 0.00219 0.00056 0.00272 0.00964 D53 -0.03061 0.00025 -0.00087 0.01274 0.01164 -0.01898 D54 3.03892 0.00027 0.00501 0.03190 0.03668 3.07560 D55 0.02829 -0.00039 0.00040 -0.01942 -0.01916 0.00913 D56 3.11224 0.00026 0.00240 0.01715 0.01938 3.13162 D57 -3.00087 -0.00085 -0.00217 -0.05178 -0.05394 -3.05482 D58 0.08307 -0.00019 -0.00017 -0.01521 -0.01541 0.06767 D59 3.12650 0.00014 -0.00423 -0.00679 -0.01107 3.11543 D60 -0.05894 0.00005 0.00181 0.00320 0.00486 -0.05407 D61 0.05474 0.00008 -0.00982 -0.02538 -0.03529 0.01945 D62 -3.13070 -0.00001 -0.00378 -0.01539 -0.01936 3.13312 D63 -3.09041 -0.00023 0.00517 -0.00248 0.00260 -3.08781 D64 0.10289 -0.00019 -0.00059 -0.01319 -0.01381 0.08908 D65 0.09566 -0.00014 -0.00089 -0.01246 -0.01344 0.08222 D66 -2.99423 -0.00010 -0.00665 -0.02317 -0.02985 -3.02408 D67 -0.04279 0.00012 -0.00041 0.00893 0.00852 -0.03427 D68 3.04459 0.00007 0.00562 0.02010 0.02568 3.07027 D69 3.03672 0.00064 0.00310 0.04213 0.04512 3.08184 D70 -0.04590 0.00002 0.00096 0.00469 0.00565 -0.04024 D71 0.07697 0.00005 0.00057 0.00433 0.00487 0.08185 D72 -3.13049 -0.00001 -0.00239 -0.00581 -0.00819 -3.13868 D73 -3.06182 0.00002 0.00432 0.01198 0.01629 -3.04553 D74 0.01390 -0.00004 0.00136 0.00184 0.00323 0.01714 D75 -0.00111 0.00029 -0.00365 0.01119 0.00753 0.00642 D76 3.12917 0.00016 -0.00166 0.00620 0.00455 3.13372 D77 -3.11638 -0.00000 -0.00272 -0.00684 -0.00959 -3.12598 D78 0.01390 -0.00014 -0.00073 -0.01183 -0.01257 0.00133 D79 -2.97208 -0.00008 0.00096 -0.00317 -0.00221 -2.97429 D80 0.16807 -0.00008 0.00105 -0.00313 -0.00208 0.16599 D81 0.18136 0.00007 -0.00111 0.00214 0.00103 0.18238 D82 -2.96168 0.00007 -0.00102 0.00218 0.00116 -2.96052 D83 -3.13707 -0.00002 -0.00048 -0.00264 -0.00311 -3.14018 D84 0.01805 -0.00003 -0.00115 -0.00492 -0.00608 0.01198 D85 0.00596 -0.00002 -0.00057 -0.00267 -0.00324 0.00272 D86 -3.12210 -0.00002 -0.00125 -0.00495 -0.00620 -3.12830 D87 3.13757 0.00001 0.00053 0.00227 0.00279 3.14036 D88 -0.00184 0.00002 0.00096 0.00407 0.00504 0.00320 D89 -0.00543 0.00001 0.00062 0.00230 0.00291 -0.00252 D90 3.13835 0.00002 0.00105 0.00410 0.00516 -3.13968 D91 -0.00217 0.00001 0.00012 0.00103 0.00115 -0.00102 D92 -3.13936 0.00001 -0.00017 0.00000 -0.00017 -3.13953 D93 3.12615 0.00002 0.00080 0.00331 0.00411 3.13026 D94 -0.01104 0.00002 0.00050 0.00229 0.00279 -0.00825 D95 -0.00222 0.00000 0.00029 0.00102 0.00130 -0.00092 D96 3.14090 0.00001 -0.00010 0.00012 0.00002 3.14092 D97 3.13499 0.00001 0.00057 0.00202 0.00259 3.13759 D98 -0.00507 0.00001 0.00019 0.00113 0.00132 -0.00376 D99 0.00274 -0.00001 -0.00024 -0.00138 -0.00162 0.00113 D100 -3.14111 -0.00001 -0.00055 -0.00190 -0.00244 3.13963 D101 -3.14038 -0.00002 0.00015 -0.00049 -0.00034 -3.14072 D102 -0.00105 -0.00001 -0.00016 -0.00100 -0.00116 -0.00221 D103 0.00112 0.00001 -0.00022 -0.00029 -0.00051 0.00061 D104 3.14049 -0.00000 -0.00065 -0.00211 -0.00275 3.13774 D105 -3.13820 -0.00000 0.00009 0.00022 0.00031 -3.13789 D106 0.00118 -0.00001 -0.00034 -0.00160 -0.00193 -0.00076 Item Value Threshold Converged? Maximum Force 0.005080 0.000002 NO RMS Force 0.000840 0.000001 NO Maximum Displacement 0.673223 0.000006 NO RMS Displacement 0.103234 0.000004 NO Predicted change in Energy=-1.220052D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.172949 5.326250 7.763849 2 9 0 0.113391 7.491215 1.096427 3 9 0 2.694316 10.116676 5.112334 4 8 0 2.662153 5.874893 5.058319 5 1 0 1.719284 5.678377 5.016204 6 7 0 4.852102 6.151862 1.572447 7 7 0 4.855662 8.166132 2.596520 8 7 0 4.672197 7.174577 3.497744 9 7 0 1.856632 7.721134 8.759426 10 7 0 -0.022781 9.163783 15.978876 11 6 0 4.960577 7.503070 1.459624 12 6 0 4.661718 5.985907 2.872036 13 6 0 4.376203 7.460322 4.879149 14 6 0 2.863916 7.266193 5.159299 15 6 0 2.025030 8.079841 4.114671 16 6 0 1.385321 7.406106 3.072821 17 6 0 0.704660 8.151415 2.120221 18 6 0 0.591625 9.544229 2.214383 19 6 0 1.254934 10.218521 3.231540 20 6 0 1.968978 9.475290 4.136083 21 6 0 2.509204 7.805656 6.482870 22 6 0 2.161263 7.093123 7.612684 23 6 0 1.769112 5.500455 9.382684 24 6 0 1.642300 6.853143 9.753202 25 6 0 1.288789 7.333090 11.096033 26 6 0 1.254822 6.460279 12.193820 27 6 0 0.917366 6.930902 13.453354 28 6 0 0.610721 8.289396 13.622349 29 6 0 0.643350 9.173222 12.532601 30 6 0 0.981689 8.690673 11.279604 31 6 0 0.261507 8.779620 14.917923 32 1 0 5.133349 8.010055 0.520044 33 1 0 4.522351 5.056114 3.401176 34 1 0 1.439936 6.330183 2.962494 35 1 0 -0.050224 10.052797 1.493727 36 1 0 2.531126 8.884343 6.603138 37 1 0 1.630947 4.624727 10.003060 38 1 0 1.499644 5.410829 12.080194 39 1 0 0.893784 6.254604 14.300172 40 1 0 0.403358 10.221599 12.670463 41 1 0 1.006956 9.362469 10.429402 42 1 0 4.685590 8.480472 5.088100 43 1 0 4.929192 6.772457 5.519936 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.306393 0.000000 3 F 5.500049 5.448094 0.000000 4 O 2.803608 4.980490 4.242249 0.000000 5 H 2.807019 4.607594 4.545154 0.964051 0.000000 6 N 6.796540 4.947307 5.736426 4.126003 4.679552 7 N 6.477899 5.019455 3.847773 4.015186 4.677677 8 N 5.278467 5.162296 3.895492 2.857421 3.641983 9 N 2.612795 7.862144 4.443154 4.213746 4.266548 10 N 9.329232 14.976760 11.241547 11.716835 11.634561 11 C 7.228601 4.860788 5.030821 4.569937 5.146333 12 C 5.528015 5.109405 5.094394 2.964864 3.653759 13 C 4.210711 5.699255 3.152671 2.341720 3.202082 14 C 3.320316 4.911512 2.855911 1.409475 1.962605 15 C 4.573909 3.620863 2.364735 2.481571 2.583267 16 C 5.191522 2.351847 3.635969 2.813737 2.621700 17 C 6.479813 1.354112 4.095573 4.200804 3.941078 18 C 7.147622 2.386085 3.625896 5.083216 4.905775 19 C 6.731931 3.646920 2.370565 4.917773 4.900362 20 C 5.515145 4.076674 1.374975 3.780724 3.905574 21 C 2.810948 5.903606 2.693223 2.404284 2.701925 22 C 1.773366 6.842066 3.959516 2.873979 2.989742 23 C 1.677516 8.681394 6.356209 4.431462 4.370387 24 C 2.563302 8.813878 5.770185 4.902957 4.881101 25 C 3.989060 10.069692 6.747482 6.361325 6.315673 26 C 4.664078 11.203474 8.098693 7.296480 7.235002 27 C 6.043333 12.395725 9.103809 8.639216 8.567228 28 C 6.748542 12.561177 8.949898 9.131309 9.061570 29 C 6.315050 11.571348 7.756090 8.415427 8.358696 30 C 5.009888 10.290274 6.557576 7.032564 6.989145 31 C 8.170688 13.882207 10.190969 10.555203 10.477922 32 H 8.272817 5.079507 5.610335 5.591214 6.108030 33 H 4.962417 5.538999 5.646154 2.622377 3.294346 34 H 4.959657 2.567085 4.531314 2.468519 2.172696 35 H 8.160709 2.597368 4.542124 6.125209 5.888510 36 H 3.759730 6.173339 1.941075 3.385325 3.668196 37 H 2.408312 9.478810 7.430441 5.203533 5.097716 38 H 4.369363 11.264673 8.492545 7.132567 7.072466 39 H 6.724702 13.284469 10.127877 9.417173 9.338391 40 H 7.153374 11.895267 7.898406 9.052112 8.997788 41 H 4.975518 9.560569 5.629141 6.614484 6.586551 42 H 4.839640 6.149560 2.577387 3.299125 4.081161 43 H 3.837126 6.578449 4.042847 2.481568 3.428450 6 7 8 9 10 6 N 0.000000 7 N 2.259651 0.000000 8 N 2.187483 1.352422 0.000000 9 N 7.942803 6.868305 5.992615 0.000000 10 N 15.504237 14.278724 13.482523 7.598282 0.000000 11 C 1.360242 1.320299 2.084467 7.935309 15.440223 12 C 1.323903 2.206106 1.343338 6.748398 14.276998 13 C 3.587872 2.436892 1.441368 4.633876 12.060547 14 C 4.249720 3.368201 2.457446 3.765967 11.357690 15 C 4.262903 3.213208 2.864890 4.661628 12.088334 16 C 3.980304 3.584378 3.322306 5.714792 13.101085 17 C 4.636760 4.178264 4.311975 6.752128 13.914611 18 C 5.483785 4.497465 4.890126 6.910970 13.783450 19 C 5.677140 4.192945 4.584118 6.095614 12.854556 20 C 5.092132 3.523789 3.606681 4.946210 12.013155 21 C 5.686515 4.554066 3.740024 2.369747 9.921169 22 C 6.679151 5.794224 4.821220 1.342466 8.891055 23 C 8.421934 7.917364 6.772231 2.308143 7.755037 24 C 8.815859 7.954101 6.958042 1.336763 6.846209 25 C 10.236757 9.255175 8.319049 2.435725 5.377156 26 C 11.218249 10.391542 9.370721 3.707693 4.823676 27 C 12.539738 11.614940 10.642947 4.851768 3.499699 28 C 12.952162 11.815398 10.965676 5.052053 2.592122 29 C 12.123002 10.838981 10.092316 4.221074 3.510076 30 C 10.754281 9.522539 8.745041 2.838455 4.828660 31 C 14.355501 13.164330 12.347098 6.449178 1.163625 32 H 2.153957 2.100767 3.126880 8.871740 16.336838 33 H 2.157232 3.229672 2.125950 6.551277 13.990344 34 H 3.688754 3.895103 3.383342 5.976018 13.401307 35 H 6.265484 5.370603 5.882303 7.865312 14.512430 36 H 6.177478 4.687460 4.141372 2.541176 9.721368 37 H 9.153317 8.820270 7.620372 3.344442 7.684284 38 H 11.054450 10.430466 9.318496 4.061090 5.621580 39 H 13.329435 12.503035 11.481081 5.811855 3.481589 40 H 12.630124 11.204119 10.566272 4.864210 3.499453 41 H 10.175402 8.808962 8.140562 2.490934 5.647698 42 H 4.220185 2.517082 2.057856 4.696619 11.884641 43 H 3.996717 3.239459 2.077741 4.564527 11.816510 11 12 13 14 15 11 C 0.000000 12 C 2.094280 0.000000 13 C 3.469361 2.506775 0.000000 14 C 4.259071 3.178489 1.550219 0.000000 15 C 3.999922 3.588986 2.548773 1.567482 0.000000 16 C 3.923552 3.576598 3.494443 2.561095 1.395922 17 C 4.355406 4.573068 4.644299 3.831710 2.392976 18 C 4.880956 5.446083 5.076088 4.361798 2.794670 19 C 4.923935 5.445221 4.479352 3.875735 2.438631 20 C 4.472442 4.585243 3.225984 2.593838 1.396739 21 C 5.597658 4.580712 2.485329 1.472644 2.432687 22 C 6.772323 5.472837 3.537373 2.557885 3.637068 23 C 8.773300 7.140824 5.560560 4.706741 5.871174 24 C 8.956382 7.564352 5.621323 4.771467 5.783104 25 C 10.313646 8.990310 6.942475 6.142501 7.059681 26 C 11.403639 9.936177 8.015454 7.261072 8.275798 27 C 12.669826 11.263991 9.260715 8.526009 9.474069 28 C 12.941075 11.716905 9.555614 8.817429 9.614578 29 C 12.001611 10.937676 8.685824 7.933048 8.600352 30 C 10.661798 9.567945 7.348626 6.559730 7.266219 31 C 14.312115 13.125169 10.929238 10.212430 10.968589 32 H 1.081524 3.138706 4.458394 5.217887 4.752669 33 H 3.154245 1.078855 2.825947 3.275034 3.986052 34 H 4.003647 3.241386 3.684079 2.780248 2.175120 35 H 5.622312 6.375086 6.146158 5.449201 3.881827 36 H 5.853706 5.182806 2.899014 2.194045 2.663799 37 H 9.610493 7.867012 6.467727 5.653280 6.838584 38 H 11.364508 9.752928 8.020603 7.293998 8.417197 39 H 13.526904 12.036271 10.116159 9.405333 10.409401 40 H 12.403287 11.492775 9.171298 8.438386 8.967637 41 H 9.977244 9.048328 6.765744 5.967970 6.523606 42 H 3.767859 3.336819 1.086318 2.190443 2.861232 43 H 4.125641 2.775171 1.090671 2.153880 3.481117 16 17 18 19 20 16 C 0.000000 17 C 1.387888 0.000000 18 C 2.436892 1.400562 0.000000 19 C 2.819906 2.410551 1.388977 0.000000 20 C 2.398480 2.723021 2.365330 1.371294 0.000000 21 C 3.612642 4.733776 4.991966 4.238662 2.930347 22 C 4.616318 5.780037 6.132971 5.457469 4.218821 23 C 6.602512 7.804103 8.314031 7.769241 6.585293 24 C 6.708151 7.799172 8.073391 7.349006 6.207608 25 C 8.024125 9.031947 9.179263 8.377178 7.313863 26 C 9.170836 10.229370 10.466123 9.718376 8.632927 27 C 10.401936 11.400650 11.543399 10.742806 9.715521 28 C 10.614742 11.503339 11.476788 10.587986 9.656110 29 C 9.651976 10.462577 10.325015 9.379575 8.505884 30 C 8.316508 9.179425 9.113667 8.196360 7.253982 31 C 11.977309 12.820772 12.730810 11.816467 10.938350 32 H 4.574838 4.711033 5.084461 5.222225 5.023534 33 H 3.933349 5.079025 6.082948 6.111893 5.156444 34 H 1.082942 2.137040 3.407256 3.902023 3.398366 35 H 3.399898 2.139532 1.090851 2.179655 3.375313 36 H 3.995146 4.895887 4.843375 3.844004 2.598382 37 H 7.471586 8.685314 9.270662 8.791211 7.619951 38 H 9.226427 10.360689 10.735163 10.073354 8.935828 39 H 11.296945 12.328215 12.529135 11.762555 10.716230 40 H 10.050173 10.755652 10.479688 9.477260 8.708834 41 H 7.621667 8.402412 8.227519 7.252830 6.367424 42 H 4.013401 4.976383 5.113744 4.270484 3.045649 43 H 4.353033 5.595199 6.117507 5.532837 4.240663 21 22 23 24 25 21 C 0.000000 22 C 1.380307 0.000000 23 C 3.777646 2.413146 0.000000 24 C 3.514808 2.215565 1.408236 0.000000 25 C 4.795207 3.598961 2.554374 1.469189 0.000000 26 C 5.999872 4.712635 3.014671 2.502218 1.402885 27 C 7.203249 5.973862 4.397955 3.771301 2.420057 28 C 7.403405 6.320706 5.205268 4.254090 2.785062 29 C 6.476951 5.553058 4.967749 3.755759 2.422066 30 C 5.111283 4.170115 3.794184 2.478473 1.403937 31 C 8.783557 7.734330 6.607924 5.682627 4.213620 32 H 6.517914 7.744650 9.806252 9.938665 11.273441 33 H 4.594516 5.240319 6.599713 7.202238 8.651669 34 H 3.964013 4.767248 6.481947 6.813820 8.196531 35 H 6.040849 7.147865 9.288134 9.017834 10.069461 36 H 1.085593 2.089127 4.444912 3.852102 4.912830 37 H 4.825078 3.476796 1.082060 2.242409 2.940560 38 H 6.171260 4.819388 2.712417 2.741444 2.169820 39 H 8.131762 6.857996 5.051398 4.646877 3.403773 40 H 6.968334 6.201509 5.913034 4.625136 3.406802 41 H 4.500615 3.796875 4.073285 2.675374 2.154578 42 H 2.671594 3.830208 5.985800 5.802843 6.996428 43 H 2.801979 3.484803 5.150235 5.360103 6.682792 26 27 28 29 30 26 C 0.000000 27 C 1.386287 0.000000 28 C 2.408574 1.402888 0.000000 29 C 2.801558 2.439440 1.403483 0.000000 30 C 2.425911 2.797520 2.405638 1.384676 0.000000 31 C 3.713052 2.448033 1.428559 2.447547 3.709978 32 H 12.398460 13.645864 13.863715 12.876901 11.552820 33 H 9.484672 10.842373 11.411719 10.741515 9.371016 34 H 9.234097 10.521031 10.870079 10.015206 8.657726 35 H 11.362275 12.398191 12.273952 11.095559 9.933962 36 H 6.225814 7.303809 7.301455 6.229421 4.930274 37 H 2.882733 4.210959 5.250706 5.297427 4.310802 38 H 1.083603 2.129610 3.384460 3.885036 3.415640 39 H 2.146945 1.083991 2.163319 3.421309 3.881494 40 H 3.885834 3.421375 2.163907 1.084296 2.147717 41 H 3.405482 3.881344 3.391666 2.142771 1.083878 42 H 8.145097 9.304739 9.459095 8.499424 7.217880 43 H 7.624905 8.891512 9.305880 8.562102 7.241278 31 32 33 34 35 31 C 0.000000 32 H 15.219264 0.000000 33 H 12.831787 4.171332 0.000000 34 H 12.260534 4.735909 3.364071 0.000000 35 H 13.488038 5.655996 7.036593 4.270329 0.000000 36 H 8.619616 6.673828 5.373349 4.579161 5.842493 37 H 6.579846 10.660903 7.220193 7.246697 10.232254 38 H 4.575416 12.393420 9.197170 9.164127 11.662900 39 H 2.675275 14.524030 11.549502 11.351076 13.391133 40 H 2.674042 13.224841 11.382795 10.510103 11.187209 41 H 4.587180 10.819035 8.960952 8.070746 9.024437 42 H 10.783665 4.613991 3.820809 4.435787 6.149769 43 H 10.683546 5.154828 2.756900 4.348680 7.194829 36 37 38 39 40 36 H 0.000000 37 H 5.523959 0.000000 38 H 6.567146 2.224789 0.000000 39 H 8.297033 4.654576 2.450984 0.000000 40 H 6.567197 6.320363 4.969282 4.316656 0.000000 41 H 4.146323 4.797638 4.310837 4.965329 2.474831 42 H 2.664614 6.953736 8.274198 10.207574 8.880387 43 H 3.374035 5.965699 7.526807 9.677047 9.138369 41 42 43 41 H 0.000000 42 H 6.545211 0.000000 43 H 6.796687 1.778521 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3419062 0.0582885 0.0549733 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.8093936389 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2815.7647972500 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.06D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-19779.chk" B after Tr= 0.026877 0.001121 0.000236 Rot= 0.999999 -0.000363 0.000030 -0.001382 Ang= -0.16 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= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 755. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2873 226. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 755. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2873 226. Error on total polarization charges = 0.01016 SCF Done: E(RAPFD) = -1753.58942946 A.U. after 15 cycles NFock= 15 Conv=0.58D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000096776 -0.000319287 -0.001772036 2 9 -0.000222323 0.001541748 0.001947431 3 9 0.004882844 0.005609339 -0.002578735 4 8 0.002878252 0.000423131 -0.000466634 5 1 -0.003619862 0.001074086 -0.001112098 6 7 -0.000488858 -0.000928435 0.001365882 7 7 -0.000910907 0.002189346 0.001878995 8 7 0.000273963 0.002568975 0.000256547 9 7 -0.000636511 -0.002162605 0.001769474 10 7 0.000356456 0.000060058 -0.001569462 11 6 -0.000211881 -0.002806747 0.003072201 12 6 0.001536600 -0.000063104 -0.004645203 13 6 -0.001027814 -0.000497854 -0.003302971 14 6 -0.002254821 0.003809558 -0.001171413 15 6 0.001433072 0.000178265 0.001793051 16 6 0.000001708 -0.000875792 0.000314313 17 6 0.000507415 0.001644246 -0.001562125 18 6 0.000916316 -0.002126167 -0.000899972 19 6 -0.001362529 -0.001299683 -0.000917323 20 6 -0.001960518 -0.003107714 -0.001760836 21 6 -0.000289789 -0.003448471 0.006798862 22 6 0.002223238 0.001715329 -0.003530149 23 6 -0.000319398 -0.000377992 0.002727608 24 6 -0.000404419 0.000541167 0.000426546 25 6 0.000087998 -0.000702701 -0.000317496 26 6 -0.000439778 0.002027067 -0.000346265 27 6 -0.000117961 0.001453697 -0.001058951 28 6 -0.000186720 0.000770751 0.000384314 29 6 0.000388963 -0.002374343 0.000283614 30 6 0.000293227 -0.001015712 -0.000415599 31 6 -0.000586696 -0.000417558 0.002968580 32 1 -0.000174794 -0.000036165 0.000077644 33 1 -0.000289826 -0.000696712 -0.000409636 34 1 0.000651468 -0.000726850 0.000322682 35 1 -0.000040178 0.000092986 -0.000085645 36 1 -0.000965782 -0.002872667 0.000235738 37 1 -0.000319844 0.000242764 0.000695276 38 1 0.000370766 -0.000693967 -0.000429511 39 1 -0.000188285 0.000249342 0.000839749 40 1 -0.000153925 0.000259053 0.000616856 41 1 0.000317806 -0.000229309 -0.000863601 42 1 -0.000577940 0.001906653 -0.000462761 43 1 0.000728042 -0.000577727 0.000903057 ------------------------------------------------------------------- Cartesian Forces: Max 0.006798862 RMS 0.001696941 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013292663 RMS 0.002231188 Search for a local minimum. Step number 3 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 DE= 1.80D-03 DEPred=-1.22D-03 R=-1.48D+00 Trust test=-1.48D+00 RLast= 4.40D-01 DXMaxT set to 2.42D-01 ITU= -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00764 0.01139 0.01166 0.01214 Eigenvalues --- 0.01419 0.01487 0.01541 0.01584 0.01690 Eigenvalues --- 0.01704 0.01716 0.01792 0.01829 0.01931 Eigenvalues --- 0.02019 0.02059 0.02065 0.02085 0.02124 Eigenvalues --- 0.02132 0.02163 0.02166 0.02166 0.02185 Eigenvalues --- 0.02196 0.02200 0.02206 0.02243 0.02254 Eigenvalues --- 0.02271 0.02317 0.02439 0.02457 0.02518 Eigenvalues --- 0.02552 0.02996 0.04577 0.05515 0.06384 Eigenvalues --- 0.06761 0.07290 0.09153 0.10864 0.12623 Eigenvalues --- 0.15991 0.15994 0.15999 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16005 0.16124 Eigenvalues --- 0.16300 0.17039 0.19362 0.22001 0.22020 Eigenvalues --- 0.22073 0.22977 0.23451 0.23517 0.23661 Eigenvalues --- 0.23797 0.24062 0.24512 0.24848 0.24957 Eigenvalues --- 0.24981 0.24990 0.24998 0.24999 0.25000 Eigenvalues --- 0.26032 0.27085 0.27698 0.27933 0.33638 Eigenvalues --- 0.34214 0.34401 0.34892 0.34992 0.35254 Eigenvalues --- 0.35299 0.35314 0.35379 0.35468 0.35530 Eigenvalues --- 0.35733 0.35770 0.35827 0.35946 0.37548 Eigenvalues --- 0.40120 0.41005 0.41521 0.42170 0.42348 Eigenvalues --- 0.43080 0.43608 0.44356 0.45318 0.45459 Eigenvalues --- 0.46382 0.46510 0.46668 0.47049 0.47533 Eigenvalues --- 0.48174 0.48363 0.51498 0.51830 0.52259 Eigenvalues --- 0.53656 0.53877 0.54095 0.55538 0.56797 Eigenvalues --- 0.59627 0.63148 1.26228 RFO step: Lambda=-9.05278957D-04 EMin= 2.30163309D-03 Quartic linear search produced a step of -0.71306. Iteration 1 RMS(Cart)= 0.09567138 RMS(Int)= 0.00462573 Iteration 2 RMS(Cart)= 0.00779764 RMS(Int)= 0.00005472 Iteration 3 RMS(Cart)= 0.00004712 RMS(Int)= 0.00004987 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004987 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35118 0.00117 0.00925 -0.00848 0.00077 3.35195 R2 3.17005 0.00310 0.01943 -0.01537 0.00405 3.17410 R3 2.55890 -0.00213 -0.01080 0.00933 -0.00147 2.55743 R4 2.59833 0.00336 -0.01444 0.01767 0.00323 2.60155 R5 1.82179 0.00337 0.00474 -0.00198 0.00277 1.82456 R6 2.66352 -0.00126 0.00616 -0.00894 -0.00278 2.66074 R7 2.57049 -0.00073 -0.00043 -0.00050 -0.00090 2.56958 R8 2.50181 -0.00368 -0.00507 0.00004 -0.00503 2.49679 R9 2.55571 -0.00219 0.00102 -0.00497 -0.00397 2.55174 R10 2.49500 0.00023 -0.00085 0.00097 0.00013 2.49514 R11 2.53854 0.00272 0.00461 -0.00091 0.00368 2.54222 R12 2.72379 -0.00163 -0.00403 0.00164 -0.00239 2.72140 R13 2.53689 0.00165 -0.00556 0.00807 0.00252 2.53942 R14 2.52612 0.00029 0.00738 -0.00715 0.00022 2.52633 R15 2.19893 -0.00150 -0.00082 0.00014 -0.00068 2.19825 R16 2.04378 -0.00011 0.00025 -0.00095 -0.00069 2.04309 R17 2.03874 0.00044 0.00128 -0.00084 0.00044 2.03918 R18 2.92949 -0.00075 -0.00310 0.00257 -0.00053 2.92896 R19 2.05284 0.00154 0.00218 -0.00108 0.00110 2.05394 R20 2.06107 0.00126 0.00239 -0.00000 0.00238 2.06345 R21 2.96211 0.00019 0.00236 -0.00640 -0.00404 2.95807 R22 2.78289 0.00418 -0.00021 0.00351 0.00331 2.78620 R23 2.63791 0.00079 0.00052 0.00169 0.00227 2.64018 R24 2.63945 0.00296 0.00065 -0.00177 -0.00116 2.63829 R25 2.62273 -0.00005 0.00139 -0.00153 -0.00004 2.62269 R26 2.04646 0.00072 0.00094 -0.00066 0.00029 2.04675 R27 2.64668 -0.00398 0.00267 -0.00871 -0.00601 2.64067 R28 2.62479 -0.00147 -0.01656 0.01628 -0.00034 2.62445 R29 2.06141 0.00012 -0.00133 0.00149 0.00015 2.06156 R30 2.59137 0.00108 -0.00807 0.00994 0.00177 2.59314 R31 2.60840 0.00069 0.00606 -0.00533 0.00072 2.60913 R32 2.05147 -0.00285 -0.00127 -0.00028 -0.00155 2.04993 R33 2.66118 -0.00067 -0.01259 0.01239 -0.00021 2.66097 R34 2.04480 0.00024 -0.00006 0.00071 0.00064 2.04544 R35 2.77636 -0.00015 0.00055 -0.00081 -0.00025 2.77611 R36 2.65107 -0.00082 -0.00081 -0.00032 -0.00113 2.64994 R37 2.65306 -0.00145 -0.00080 -0.00155 -0.00236 2.65070 R38 2.61970 0.00099 -0.00029 0.00199 0.00170 2.62140 R39 2.04771 0.00080 0.00203 -0.00078 0.00126 2.04897 R40 2.65107 -0.00131 -0.00043 -0.00166 -0.00209 2.64898 R41 2.04845 0.00050 0.00133 -0.00054 0.00079 2.04923 R42 2.65220 -0.00071 -0.00105 -0.00001 -0.00106 2.65113 R43 2.69959 0.00120 0.00087 0.00108 0.00195 2.70154 R44 2.61666 0.00136 0.00081 0.00128 0.00210 2.61875 R45 2.04902 0.00036 0.00123 -0.00073 0.00050 2.04953 R46 2.04823 0.00054 0.00092 0.00005 0.00097 2.04920 A1 1.54800 0.00129 -0.00050 0.00422 0.00370 1.55170 A2 1.92234 -0.00315 -0.01544 0.00550 -0.00994 1.91240 A3 1.78995 -0.00130 0.00093 -0.00976 -0.00883 1.78112 A4 1.78891 -0.00236 0.00056 -0.01159 -0.01105 1.77786 A5 1.91710 0.00062 -0.00272 0.00727 0.00458 1.92168 A6 2.11901 -0.00261 -0.00654 -0.00075 -0.00720 2.11181 A7 2.23983 0.00198 0.00678 -0.00388 0.00301 2.24284 A8 1.94729 0.00239 0.00409 0.00185 0.00590 1.95319 A9 2.00547 0.00263 0.00019 0.01279 0.01300 2.01846 A10 2.15370 -0.00131 -0.00049 -0.00579 -0.00629 2.14741 A11 2.12393 -0.00132 0.00033 -0.00702 -0.00669 2.11723 A12 1.92324 0.00040 0.00101 0.00131 0.00229 1.92553 A13 2.22442 -0.00089 -0.00264 -0.00182 -0.00444 2.21998 A14 2.13549 0.00050 0.00165 0.00050 0.00216 2.13766 A15 1.92698 0.00101 0.00395 -0.00204 0.00189 1.92887 A16 1.88812 -0.00066 -0.00288 -0.00488 -0.00778 1.88034 A17 1.91126 0.00014 0.00321 0.00133 0.00453 1.91579 A18 1.93979 -0.00134 -0.00580 -0.00114 -0.00696 1.93283 A19 1.88542 0.00041 -0.00016 0.00576 0.00560 1.89102 A20 1.91225 0.00046 0.00181 0.00104 0.00287 1.91512 A21 1.82380 0.00497 0.00122 0.00173 0.00301 1.82681 A22 1.96929 -0.00409 -0.01429 0.00725 -0.00698 1.96231 A23 1.97307 -0.00514 -0.00742 -0.00474 -0.01211 1.96096 A24 1.91415 -0.00555 -0.00721 0.00214 -0.00494 1.90921 A25 1.92999 -0.00044 0.01811 -0.01378 0.00431 1.93431 A26 1.85450 0.00970 0.00945 0.00674 0.01623 1.87073 A27 2.08532 -0.01116 -0.00436 -0.00095 -0.00524 2.08008 A28 2.12923 0.01329 -0.00487 0.01198 0.00718 2.13642 A29 2.06605 -0.00223 0.00723 -0.01043 -0.00308 2.06297 A30 2.06899 0.00189 0.00724 -0.00483 0.00264 2.07163 A31 2.13228 -0.00161 -0.00325 0.00419 0.00093 2.13320 A32 2.08098 -0.00025 -0.00489 0.00142 -0.00350 2.07748 A33 2.06152 0.00070 0.00507 -0.00272 0.00224 2.06376 A34 2.09491 -0.00107 -0.00066 -0.00169 -0.00244 2.09247 A35 2.12642 0.00035 -0.00476 0.00424 -0.00039 2.12603 A36 2.08687 -0.00064 -0.02165 0.02142 -0.00022 2.08665 A37 2.05636 0.00037 0.01225 -0.01246 -0.00018 2.05618 A38 2.13939 0.00028 0.00892 -0.00872 0.00024 2.13963 A39 2.05850 0.00252 0.04590 -0.04406 0.00161 2.06011 A40 2.04402 0.00658 0.01672 -0.01407 0.00270 2.04671 A41 2.08313 -0.00472 0.01746 -0.02055 -0.00304 2.08008 A42 2.15589 -0.00193 -0.03511 0.03450 -0.00077 2.15512 A43 2.22343 -0.00241 0.00168 -0.00643 -0.00474 2.21869 A44 2.04733 0.00201 0.00186 -0.00074 0.00112 2.04845 A45 2.01234 0.00040 -0.00348 0.00717 0.00369 2.01603 A46 1.97662 -0.00265 -0.00368 -0.00255 -0.00624 1.97038 A47 2.19252 0.00086 0.00056 -0.00022 0.00035 2.19287 A48 2.11169 0.00181 0.00365 0.00272 0.00638 2.11807 A49 1.95555 -0.00091 -0.00373 0.00150 -0.00225 1.95330 A50 2.09436 0.00122 0.00367 0.00046 0.00416 2.09851 A51 2.23324 -0.00032 -0.00012 -0.00178 -0.00187 2.23137 A52 1.99728 -0.00013 0.00376 -0.00504 -0.00132 1.99596 A53 2.10127 -0.00006 -0.00593 0.00656 0.00064 2.10191 A54 2.18454 0.00019 0.00220 -0.00166 0.00054 2.18508 A55 2.11508 0.00140 0.00358 0.00026 0.00383 2.11891 A56 2.08063 -0.00053 0.00025 -0.00186 -0.00161 2.07901 A57 2.08748 -0.00087 -0.00383 0.00160 -0.00222 2.08526 A58 2.10094 0.00063 0.00252 -0.00102 0.00150 2.10244 A59 2.11183 -0.00071 -0.00396 0.00178 -0.00219 2.10964 A60 2.07037 0.00007 0.00143 -0.00075 0.00067 2.07105 A61 2.08449 0.00066 0.00240 -0.00079 0.00162 2.08611 A62 2.09817 0.00043 0.00233 -0.00021 0.00211 2.10029 A63 2.10052 -0.00109 -0.00473 0.00100 -0.00373 2.09679 A64 2.10737 -0.00155 -0.00567 0.00178 -0.00388 2.10349 A65 2.08861 0.00031 0.00162 -0.00018 0.00143 2.09004 A66 2.08721 0.00125 0.00405 -0.00160 0.00245 2.08965 A67 2.08156 0.00115 0.00412 -0.00113 0.00298 2.08454 A68 2.10019 -0.00117 -0.00485 0.00105 -0.00380 2.09639 A69 2.10143 0.00002 0.00073 0.00008 0.00081 2.10225 A70 2.10453 -0.00002 0.00045 -0.00045 -0.00000 2.10453 A71 2.08481 -0.00078 -0.00461 0.00178 -0.00284 2.08198 A72 2.09383 0.00080 0.00417 -0.00133 0.00284 2.09667 A73 3.12778 0.00130 0.01268 -0.00849 0.00419 3.13197 A74 3.13974 0.00011 0.00157 -0.00219 -0.00062 3.13911 D1 -0.00361 -0.00019 -0.00744 0.02087 0.01342 0.00981 D2 3.06435 0.00031 0.00148 0.02029 0.02175 3.08610 D3 -0.00148 0.00016 0.00691 -0.02299 -0.01613 -0.01760 D4 3.13174 -0.00004 -0.00426 -0.00141 -0.00566 3.12608 D5 -2.91410 0.00248 0.01202 -0.00506 0.00698 -2.90712 D6 -0.83565 -0.00328 -0.00327 0.00244 -0.00079 -0.83643 D7 1.26940 0.00263 -0.00670 0.01319 0.00644 1.27583 D8 0.00499 -0.00012 -0.00237 0.00577 0.00339 0.00838 D9 3.13228 0.00015 0.00090 0.00385 0.00475 3.13703 D10 -0.01167 0.00008 0.00032 -0.00248 -0.00213 -0.01381 D11 3.13866 -0.00022 -0.00367 -0.00101 -0.00463 3.13403 D12 -0.01078 -0.00005 -0.00290 0.00447 0.00153 -0.00925 D13 -3.03349 -0.00015 0.01469 -0.01688 -0.00203 -3.03551 D14 0.00352 0.00012 0.00333 -0.00645 -0.00310 0.00042 D15 -3.12404 -0.00014 0.00013 -0.00456 -0.00443 -3.12847 D16 0.01486 0.00000 0.00168 -0.00113 0.00055 0.01541 D17 -3.13495 0.00028 0.00541 -0.00253 0.00286 -3.13208 D18 3.02705 -0.00029 -0.01898 0.02246 0.00357 3.03062 D19 -0.12276 -0.00002 -0.01524 0.02106 0.00589 -0.11687 D20 1.77581 -0.00119 -0.02824 0.01637 -0.01187 1.76394 D21 -0.35034 0.00026 -0.02168 0.02218 0.00048 -0.34986 D22 -2.43353 0.00001 -0.02400 0.02304 -0.00097 -2.43450 D23 -1.22308 -0.00113 -0.00595 -0.01012 -0.01605 -1.23913 D24 2.93396 0.00032 0.00061 -0.00431 -0.00370 2.93026 D25 0.85077 0.00008 -0.00171 -0.00345 -0.00515 0.84562 D26 0.00786 0.00017 0.00580 -0.01235 -0.00657 0.00129 D27 -3.06391 -0.00027 -0.00255 -0.01167 -0.01424 -3.07816 D28 -0.00912 -0.00006 -0.00048 -0.00551 -0.00600 -0.01512 D29 -3.13717 -0.00005 -0.00255 0.00515 0.00258 -3.13459 D30 1.20775 0.00028 -0.00581 0.03051 0.02474 1.23248 D31 -0.90764 0.00513 0.01396 0.01984 0.03381 -0.87383 D32 -2.94718 -0.00311 -0.00404 0.01846 0.01439 -2.93280 D33 -2.98009 -0.00076 -0.01060 0.02228 0.01172 -2.96836 D34 1.18772 0.00410 0.00917 0.01161 0.02079 1.20851 D35 -0.85183 -0.00415 -0.00884 0.01024 0.00138 -0.85046 D36 -0.88176 -0.00074 -0.01196 0.02655 0.01461 -0.86715 D37 -2.99714 0.00412 0.00781 0.01587 0.02368 -2.97346 D38 1.24649 -0.00413 -0.01019 0.01450 0.00426 1.25075 D39 -0.19920 0.00234 0.10174 0.03345 0.13518 -0.06402 D40 3.02087 0.00395 0.12608 0.02484 0.15105 -3.11127 D41 1.82602 0.00247 0.09037 0.04135 0.13159 1.95761 D42 -1.23710 0.00409 0.11472 0.03274 0.14746 -1.08963 D43 -2.37072 0.00455 0.11355 0.02998 0.14347 -2.22725 D44 0.84935 0.00617 0.13790 0.02137 0.15934 1.00869 D45 0.13147 0.00157 0.00674 -0.01042 -0.00364 0.12783 D46 -3.02459 0.00169 0.01502 -0.01066 0.00438 -3.02021 D47 -1.90646 -0.00112 -0.00211 -0.00041 -0.00259 -1.90905 D48 1.22067 -0.00100 0.00617 -0.00066 0.00543 1.22609 D49 2.30065 0.00003 -0.00933 0.00050 -0.00877 2.29188 D50 -0.85541 0.00015 -0.00105 0.00026 -0.00075 -0.85616 D51 -3.08493 -0.00016 0.01592 -0.00862 0.00728 -3.07765 D52 0.00964 0.00040 -0.00194 0.01084 0.00889 0.01853 D53 -0.01898 -0.00100 -0.00830 0.00067 -0.00745 -0.02642 D54 3.07560 -0.00044 -0.02616 0.02013 -0.00584 3.06976 D55 0.00913 0.00322 0.01366 0.01080 0.02455 0.03369 D56 3.13162 -0.00134 -0.01382 0.00265 -0.01109 3.12053 D57 -3.05482 0.00522 0.03846 0.00189 0.04037 -3.01444 D58 0.06767 0.00066 0.01099 -0.00626 0.00473 0.07240 D59 3.11543 0.00108 0.00789 0.01522 0.02317 3.13860 D60 -0.05407 0.00039 -0.00347 0.00812 0.00474 -0.04933 D61 0.01945 0.00057 0.02517 -0.00374 0.02150 0.04094 D62 3.13312 -0.00012 0.01381 -0.01084 0.00307 3.13620 D63 -3.08781 -0.00026 -0.00185 -0.01599 -0.01774 -3.10556 D64 0.08908 -0.00054 0.00985 -0.02308 -0.01319 0.07589 D65 0.08222 0.00041 0.00958 -0.00874 0.00090 0.08312 D66 -3.02408 0.00013 0.02128 -0.01584 0.00546 -3.01862 D67 -0.03427 -0.00064 -0.00607 0.00230 -0.00375 -0.03803 D68 3.07027 -0.00035 -0.01831 0.00971 -0.00855 3.06172 D69 3.08184 -0.00448 -0.03217 -0.00339 -0.03545 3.04639 D70 -0.04024 0.00006 -0.00403 0.00485 0.00078 -0.03946 D71 0.08185 -0.00029 -0.00347 0.00013 -0.00333 0.07852 D72 -3.13868 0.00007 0.00584 -0.00071 0.00514 -3.13353 D73 -3.04553 -0.00041 -0.01162 0.00043 -0.01120 -3.05673 D74 0.01714 -0.00006 -0.00231 -0.00042 -0.00273 0.01440 D75 0.00642 -0.00011 -0.00537 0.02184 0.01646 0.02287 D76 3.13372 -0.00012 -0.00324 0.01066 0.00740 3.14112 D77 -3.12598 0.00010 0.00684 -0.00188 0.00497 -3.12101 D78 0.00133 0.00009 0.00897 -0.01306 -0.00409 -0.00276 D79 -2.97429 0.00000 0.00158 -0.00642 -0.00484 -2.97913 D80 0.16599 -0.00004 0.00148 -0.00726 -0.00578 0.16021 D81 0.18238 0.00002 -0.00073 0.00547 0.00474 0.18713 D82 -2.96052 -0.00003 -0.00083 0.00462 0.00380 -2.95672 D83 -3.14018 -0.00001 0.00222 -0.00266 -0.00044 -3.14063 D84 0.01198 0.00004 0.00433 -0.00351 0.00083 0.01281 D85 0.00272 0.00003 0.00231 -0.00180 0.00050 0.00323 D86 -3.12830 0.00009 0.00442 -0.00265 0.00178 -3.12653 D87 3.14036 0.00000 -0.00199 0.00197 -0.00002 3.14034 D88 0.00320 -0.00003 -0.00359 0.00299 -0.00060 0.00260 D89 -0.00252 -0.00004 -0.00208 0.00114 -0.00094 -0.00346 D90 -3.13968 -0.00008 -0.00368 0.00216 -0.00152 -3.14120 D91 -0.00102 -0.00001 -0.00082 0.00098 0.00016 -0.00085 D92 -3.13953 0.00002 0.00012 0.00064 0.00076 -3.13877 D93 3.13026 -0.00007 -0.00293 0.00183 -0.00110 3.12916 D94 -0.00825 -0.00004 -0.00199 0.00149 -0.00050 -0.00875 D95 -0.00092 -0.00002 -0.00093 0.00051 -0.00041 -0.00133 D96 3.14092 0.00002 -0.00001 0.00067 0.00065 3.14157 D97 3.13759 -0.00004 -0.00185 0.00085 -0.00100 3.13659 D98 -0.00376 -0.00001 -0.00094 0.00100 0.00007 -0.00369 D99 0.00113 0.00001 0.00115 -0.00117 -0.00002 0.00111 D100 3.13963 0.00004 0.00174 -0.00079 0.00095 3.14058 D101 -3.14072 -0.00003 0.00024 -0.00132 -0.00108 3.14139 D102 -0.00221 0.00000 0.00083 -0.00095 -0.00012 -0.00233 D103 0.00061 0.00002 0.00036 0.00033 0.00070 0.00130 D104 3.13774 0.00005 0.00196 -0.00069 0.00127 3.13902 D105 -3.13789 -0.00001 -0.00022 -0.00005 -0.00026 -3.13816 D106 -0.00076 0.00002 0.00138 -0.00106 0.00031 -0.00044 Item Value Threshold Converged? Maximum Force 0.013293 0.000002 NO RMS Force 0.002231 0.000001 NO Maximum Displacement 0.583984 0.000006 NO RMS Displacement 0.098207 0.000004 NO Predicted change in Energy=-9.818898D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.188164 5.341093 7.761145 2 9 0 -0.132474 7.397744 1.299139 3 9 0 3.003347 10.132371 4.815224 4 8 0 2.676596 5.898983 5.083834 5 1 0 1.729596 5.715306 5.042927 6 7 0 4.857902 6.212799 1.553895 7 7 0 4.848332 8.220052 2.611014 8 7 0 4.680553 7.211645 3.493248 9 7 0 1.875986 7.724245 8.775945 10 7 0 -0.063792 9.137091 15.987931 11 6 0 4.949324 7.566767 1.468038 12 6 0 4.677282 6.030152 2.849927 13 6 0 4.394992 7.478633 4.879276 14 6 0 2.884219 7.288991 5.168947 15 6 0 2.048386 8.083690 4.110580 16 6 0 1.281079 7.378802 3.179810 17 6 0 0.605209 8.089936 2.198146 18 6 0 0.626291 9.486458 2.153874 19 6 0 1.419338 10.188452 3.052231 20 6 0 2.123499 9.472329 3.987294 21 6 0 2.533054 7.828252 6.495490 22 6 0 2.184972 7.109377 7.621706 23 6 0 1.754283 5.499815 9.376016 24 6 0 1.644823 6.849984 9.760564 25 6 0 1.281743 7.321038 11.103844 26 6 0 1.223045 6.442452 12.195195 27 6 0 0.876804 6.908230 13.455136 28 6 0 0.585561 8.267832 13.633050 29 6 0 0.643548 9.156667 12.549171 30 6 0 0.990899 8.679832 11.295227 31 6 0 0.228168 8.753045 14.929417 32 1 0 5.106732 8.088902 0.534497 33 1 0 4.547661 5.090548 3.364482 34 1 0 1.229994 6.296928 3.174343 35 1 0 -0.019986 9.982499 1.428339 36 1 0 2.551183 8.906118 6.616361 37 1 0 1.596545 4.620376 9.986998 38 1 0 1.456920 5.390464 12.075781 39 1 0 0.834579 6.227523 14.298222 40 1 0 0.415989 10.207137 12.694105 41 1 0 1.036866 9.356477 10.449093 42 1 0 4.702125 8.499745 5.089877 43 1 0 4.955664 6.787221 5.511662 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.167474 0.000000 3 F 5.683249 5.447422 0.000000 4 O 2.778092 4.945814 4.254468 0.000000 5 H 2.781911 4.507088 4.602690 0.965515 0.000000 6 N 6.813026 5.135449 5.425743 4.161376 4.712445 7 N 6.472151 5.215902 3.452459 4.027238 4.681289 8 N 5.284497 5.292822 3.618187 2.875568 3.653584 9 N 2.608963 7.748750 4.770464 4.195741 4.241779 10 N 9.336002 14.791574 11.628728 11.700188 11.606807 11 C 7.223629 5.087413 4.644654 4.584843 5.155036 12 C 5.548925 5.235360 4.846922 3.001715 3.687443 13 C 4.212402 5.772509 2.997182 2.343080 3.200068 14 C 3.316367 4.907919 2.867773 1.408004 1.955893 15 C 4.568150 3.623654 2.367609 2.472816 2.565178 16 C 5.095458 2.352745 3.636334 2.786152 2.537635 17 C 6.403815 1.353336 4.095327 4.173502 3.872453 18 C 7.145977 2.380971 3.626346 5.065412 4.877037 19 C 6.801606 3.642733 2.370733 4.909955 4.905931 20 C 5.595823 4.076701 1.376683 3.778508 3.922338 21 C 2.811901 5.855975 2.890231 2.394881 2.687010 22 C 1.773776 6.740071 4.205304 2.854390 2.966632 23 C 1.679660 8.508697 6.619786 4.408267 4.338515 24 C 2.563132 8.663402 6.089010 4.882700 4.852914 25 C 3.989414 9.906469 7.100300 6.341007 6.285989 26 C 4.669610 11.021527 8.440910 7.278710 7.206960 27 C 6.049556 12.207642 9.463898 8.621863 8.539063 28 C 6.753770 12.385394 9.331466 9.114437 9.034069 29 C 6.314241 11.413117 8.144605 8.395061 8.328635 30 C 5.007031 10.140389 6.939039 7.011141 6.958832 31 C 8.177233 13.702240 10.578330 10.539258 10.451068 32 H 8.263954 5.339631 5.188894 5.603373 6.112688 33 H 4.996062 5.611814 5.468961 2.666575 3.339010 34 H 4.782307 2.566028 4.532978 2.428410 2.019775 35 H 8.156163 2.590426 4.542465 6.108134 5.859626 36 H 3.761877 6.144108 2.225364 3.377460 3.651299 37 H 2.413270 9.283435 7.688201 5.180961 5.065611 38 H 4.376442 11.076613 8.808678 7.115723 7.045631 39 H 6.734340 13.087428 10.482302 9.402442 9.312567 40 H 7.152138 11.748989 8.293177 9.032539 8.968981 41 H 4.967279 9.430039 6.017437 6.590067 6.554741 42 H 4.840738 6.241590 2.372077 3.296478 4.073234 43 H 3.848443 6.633795 3.935301 2.483175 3.431651 6 7 8 9 10 6 N 0.000000 7 N 2.268624 0.000000 8 N 2.188661 1.350323 0.000000 9 N 7.958285 6.861999 6.002936 0.000000 10 N 15.527909 14.279770 13.503083 7.600765 0.000000 11 C 1.359764 1.320369 2.073602 7.929421 15.441003 12 C 1.321243 2.209524 1.345287 6.770148 14.308669 13 C 3.588145 2.429039 1.440105 4.646476 12.084430 14 C 4.257019 3.356730 2.457796 3.770466 11.364712 15 C 4.234412 3.179150 2.840750 4.682366 12.109601 16 C 4.098393 3.708979 3.417983 5.638260 12.998009 17 C 4.692984 4.265148 4.365445 6.709399 13.845659 18 C 5.383618 4.431523 4.837947 6.965555 13.855664 19 C 5.465761 3.978351 4.437499 6.248339 13.062824 20 C 4.901319 3.299555 3.448666 5.103746 12.202947 21 C 5.695083 4.539072 3.742380 2.375506 9.927896 22 C 6.690795 5.782225 4.825200 1.343801 8.897319 23 C 8.445495 7.920738 6.789726 2.307160 7.762255 24 C 8.836249 7.953340 6.973213 1.336879 6.850572 25 C 10.257614 9.255104 8.335769 2.436148 5.381712 26 C 11.247320 10.399957 9.395206 3.709529 4.827202 27 C 12.568704 11.622775 10.667698 4.853770 3.502512 28 C 12.976210 11.817731 10.986358 5.054914 2.592825 29 C 12.137678 10.831640 10.103973 4.219949 3.510810 30 C 10.767243 9.513503 8.754427 2.836073 4.831453 31 C 14.380260 13.167120 12.368735 6.452825 1.163265 32 H 2.149616 2.096639 3.115352 8.859580 16.329166 33 H 2.152655 3.232942 2.129153 6.584689 14.035365 34 H 3.974248 4.136196 3.583959 5.816569 13.188194 35 H 6.166051 5.310881 5.834084 7.917179 14.584182 36 H 6.180897 4.668018 4.142377 2.552747 9.732305 37 H 9.180931 8.828189 7.641634 3.343463 7.692116 38 H 11.088418 10.444619 9.347105 4.063382 5.626251 39 H 13.364327 12.516838 11.511189 5.815519 3.482496 40 H 12.640791 11.192091 10.574273 4.862954 3.496352 41 H 10.178781 8.789438 8.140057 2.483491 5.651399 42 H 4.213972 2.498873 2.051558 4.709093 11.911665 43 H 4.000430 3.237017 2.080821 4.584537 11.851964 11 12 13 14 15 11 C 0.000000 12 C 2.084420 0.000000 13 C 3.457108 2.509192 0.000000 14 C 4.247181 3.190236 1.549938 0.000000 15 C 3.957990 3.566140 2.542350 1.565344 0.000000 16 C 4.052347 3.669043 3.548888 2.556324 1.397125 17 C 4.436001 4.609697 4.682372 3.828976 2.395872 18 C 4.779561 5.370388 5.065795 4.360936 2.796214 19 C 4.673725 5.286453 4.419924 3.877271 2.438407 20 C 4.238291 4.434410 3.151211 2.596529 1.396123 21 C 5.584086 4.595760 2.490219 1.474394 2.447029 22 C 6.761545 5.490557 3.541393 2.556802 3.646361 23 C 8.775916 7.170427 5.577610 4.709282 5.872625 24 C 8.955417 7.591102 5.637872 4.776167 5.797173 25 C 10.313113 9.017939 6.961494 6.147517 7.076378 26 C 11.411448 9.971750 8.040995 7.269408 8.290709 27 C 12.677130 11.299784 9.287001 8.534379 9.490787 28 C 12.943007 11.748410 9.579308 8.825134 9.635932 29 C 11.994124 10.959993 8.701518 7.935776 8.621756 30 C 10.652779 9.588186 7.361736 6.561281 7.286482 31 C 14.314514 13.157616 10.954080 10.220804 10.991290 32 H 1.081157 3.127953 4.444785 5.201687 4.705516 33 H 3.144757 1.079086 2.832112 3.294887 3.970130 34 H 4.284552 3.472782 3.784235 2.774724 2.176883 35 H 5.525521 6.301292 6.137616 5.448076 3.883047 36 H 5.835253 5.193988 2.907715 2.195683 2.684797 37 H 9.617434 7.900392 6.487662 5.656256 6.836007 38 H 11.377935 9.792667 8.048751 7.303831 8.428981 39 H 13.540249 12.077615 10.146840 9.416550 10.426252 40 H 12.391419 11.511458 9.184157 8.440127 8.991699 41 H 9.958401 9.058940 6.769502 5.963820 6.543692 42 H 3.748237 3.334199 1.086900 2.185626 2.859100 43 H 4.118085 2.781274 1.091932 2.158729 3.477949 16 17 18 19 20 16 C 0.000000 17 C 1.387867 0.000000 18 C 2.433825 1.397382 0.000000 19 C 2.815940 2.407496 1.388799 0.000000 20 C 2.396780 2.723466 2.367121 1.372231 0.000000 21 C 3.572560 4.717227 5.023447 4.320525 3.026842 22 C 4.540931 5.733424 6.162564 5.563003 4.335466 23 C 6.492110 7.716924 8.326165 7.879452 6.704887 24 C 6.611980 7.733592 8.114809 7.496528 6.358967 25 C 7.924245 8.964394 9.231502 8.548068 7.482104 26 C 9.064066 10.150711 10.509530 9.882552 8.795488 27 C 10.294038 11.322104 11.594333 10.921293 9.887815 28 C 10.514007 11.436304 11.543751 10.785995 9.841578 29 C 9.557834 10.405917 10.400542 9.584274 8.694575 30 C 8.224164 9.124342 9.184112 8.390857 7.437521 31 C 11.876466 12.754103 12.802769 12.022763 11.128328 32 H 4.705056 4.799109 4.964867 4.933962 4.768162 33 H 3.992589 5.089165 6.013879 5.989368 5.046232 34 H 1.083093 2.134993 3.402780 3.898040 3.397412 35 H 3.397007 2.136648 1.090931 2.179700 3.376840 36 H 3.969351 4.896284 4.894466 3.953287 2.723142 37 H 7.351615 8.584102 9.272431 8.895272 7.734053 38 H 9.117166 10.275224 10.766213 10.219909 9.084578 39 H 11.186774 12.244715 12.575740 11.937471 10.886014 40 H 9.963417 10.709038 10.566933 9.693956 8.903038 41 H 7.537461 8.358743 8.306391 7.453323 6.553551 42 H 4.075344 5.031379 5.119193 4.216684 2.968320 43 H 4.392047 5.621647 6.107707 5.488422 4.189828 21 22 23 24 25 21 C 0.000000 22 C 1.380690 0.000000 23 C 3.784909 2.419460 0.000000 24 C 3.522310 2.221206 1.408124 0.000000 25 C 4.802080 3.603596 2.554513 1.469055 0.000000 26 C 6.010258 4.720900 3.019693 2.504279 1.402286 27 C 7.212925 5.981695 4.403728 3.774005 2.421355 28 C 7.411526 6.327431 5.210582 4.257755 2.788901 29 C 6.479350 5.554034 4.967415 3.754953 2.421941 30 C 5.112818 4.169759 3.791917 2.476116 1.402690 31 C 8.791977 7.741664 6.614589 5.687319 4.218492 32 H 6.498092 7.728176 9.803813 9.931770 11.266378 33 H 4.621350 5.270857 6.641461 7.240990 8.691319 34 H 3.882388 4.620724 6.274633 6.622405 7.995528 35 H 6.069169 7.174570 9.295593 9.055948 10.118956 36 H 1.084774 2.091198 4.455743 3.864607 4.925592 37 H 4.833027 3.483673 1.082402 2.241597 2.939391 38 H 6.183892 4.829441 2.718292 2.743308 2.168516 39 H 8.144310 6.868558 5.059993 4.651269 3.405845 40 H 6.968779 6.201181 5.912666 4.624519 3.407055 41 H 4.495000 3.789686 4.066943 2.669493 2.152133 42 H 2.670490 3.831363 6.005026 5.821006 7.018273 43 H 2.814374 3.497543 5.180685 5.386908 6.712314 26 27 28 29 30 26 C 0.000000 27 C 1.387186 0.000000 28 C 2.409528 1.401782 0.000000 29 C 2.797871 2.435293 1.402919 0.000000 30 C 2.422747 2.795854 2.408206 1.385785 0.000000 31 C 3.715453 2.448995 1.429591 2.449698 3.714089 32 H 12.400231 13.646583 13.858034 12.861281 11.536143 33 H 9.532167 10.890384 11.455865 10.776546 9.403735 34 H 9.022029 10.305006 10.662284 9.818830 8.466649 35 H 11.401853 12.445851 12.339438 11.171176 10.003714 36 H 6.241554 7.318740 7.314711 6.236993 4.937355 37 H 2.887144 4.216668 5.255447 5.296308 4.307836 38 H 1.084267 2.131377 3.385793 3.882004 3.412679 39 H 2.149377 1.084407 2.160399 3.416952 3.880237 40 H 3.882409 3.416768 2.161313 1.084562 2.149428 41 H 3.402217 3.880184 3.395056 2.145915 1.084391 42 H 8.174472 9.335071 9.486078 8.517315 7.232703 43 H 7.662959 8.930315 9.340608 8.586918 7.262986 31 32 33 34 35 31 C 0.000000 32 H 15.213652 0.000000 33 H 12.877097 4.160710 0.000000 34 H 12.050640 5.020862 3.535311 0.000000 35 H 13.559212 5.537861 6.967297 4.265491 0.000000 36 H 8.632886 6.647387 5.396223 4.516736 5.889404 37 H 6.586268 10.663108 7.265525 7.025486 10.228205 38 H 4.578211 12.401772 9.248208 8.950350 11.689142 39 H 2.672902 14.531214 11.602860 11.131121 13.433689 40 H 2.673252 13.204017 11.414554 10.323672 11.276436 41 H 4.592540 10.792117 8.984183 7.894309 9.104001 42 H 10.811891 4.591731 3.824065 4.536228 6.156602 43 H 10.719505 5.146782 2.766866 4.425389 7.186127 36 37 38 39 40 36 H 0.000000 37 H 5.535352 0.000000 38 H 6.585021 2.230594 0.000000 39 H 8.314601 4.663708 2.455040 0.000000 40 H 6.571961 6.319339 4.966507 4.311118 0.000000 41 H 4.145577 4.791391 4.307182 4.964582 2.479756 42 H 2.668678 6.976813 8.306734 10.242779 8.894404 43 H 3.389928 6.000628 7.568342 9.721124 9.159255 41 42 43 41 H 0.000000 42 H 6.548993 0.000000 43 H 6.807076 1.781831 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3377649 0.0578800 0.0550860 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.1383398925 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2815.0936034442 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.03D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Lowest energy guess from the checkpoint file: "/tmp/Gau-19779.chk" B after Tr= 0.028356 -0.013958 0.009779 Rot= 0.999999 0.000212 -0.000344 -0.001353 Ang= 0.16 deg. B after Tr= 0.002849 -0.015678 0.009807 Rot= 1.000000 0.000586 -0.000365 -0.000011 Ang= 0.08 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2646. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 3069 3046. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2646. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 2478 1702. Error on total polarization charges = 0.01014 SCF Done: E(RAPFD) = -1753.59160520 A.U. after 13 cycles NFock= 13 Conv=0.69D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.001163384 -0.001038059 -0.001268419 2 9 0.000888839 0.001182454 0.000969573 3 9 -0.000071331 -0.001024398 0.001139374 4 8 0.001409534 -0.000814135 -0.000832593 5 1 -0.001661570 0.000305744 -0.000601224 6 7 -0.000799698 0.002026764 0.001570711 7 7 -0.000569532 -0.002364166 -0.001151885 8 7 -0.000177034 -0.000613261 0.003775065 9 7 -0.000265002 -0.000769999 0.000218910 10 7 0.000230726 0.000145017 -0.000815284 11 6 0.001156852 0.001322262 -0.003450871 12 6 0.000585693 -0.000432676 -0.000170927 13 6 0.000079675 0.000027636 -0.001322894 14 6 0.000596132 0.002643169 -0.001156464 15 6 0.000002294 -0.001246554 0.000574063 16 6 -0.000409381 -0.000018135 0.000850493 17 6 -0.000514139 -0.000757966 -0.000375158 18 6 0.000106050 0.001452728 -0.000262961 19 6 -0.000805485 -0.003600088 -0.000544919 20 6 0.001059044 0.001444634 0.000061666 21 6 -0.000498761 0.000270853 0.000712842 22 6 0.001104224 0.001705792 0.000376453 23 6 0.001268473 0.000398178 0.002336741 24 6 -0.001110378 -0.000376636 -0.000982137 25 6 0.000178958 -0.000495108 -0.000277881 26 6 -0.000256403 0.000910636 0.000270685 27 6 0.000121044 0.000154020 -0.000920198 28 6 -0.000125158 0.000871090 0.000264797 29 6 0.000306465 -0.001144700 -0.000359285 30 6 -0.000131782 0.000297975 0.000320680 31 6 -0.000327244 -0.000550221 0.001293563 32 1 0.000097959 0.000145039 -0.000419690 33 1 -0.000222667 -0.000346658 0.000217538 34 1 0.000274183 -0.000341295 -0.000415560 35 1 0.000032781 0.000128735 0.000022129 36 1 -0.000151739 0.000270913 -0.000227797 37 1 -0.000118072 0.000182961 0.000274735 38 1 0.000192466 -0.000357636 -0.000173984 39 1 -0.000073149 0.000024910 0.000337841 40 1 -0.000087521 0.000203133 0.000239279 41 1 0.000150236 -0.000121553 -0.000304376 42 1 -0.000196435 0.000572983 -0.000093569 43 1 -0.000105765 -0.000274382 0.000300935 ------------------------------------------------------------------- Cartesian Forces: Max 0.003775065 RMS 0.000962174 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003081825 RMS 0.000720510 Search for a local minimum. Step number 4 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 3 2 4 DE= -3.75D-04 DEPred=-9.82D-04 R= 3.82D-01 Trust test= 3.82D-01 RLast= 1.87D-01 DXMaxT set to 2.42D-01 ITU= 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.00868 0.01135 0.01166 0.01207 Eigenvalues --- 0.01412 0.01485 0.01571 0.01575 0.01657 Eigenvalues --- 0.01690 0.01789 0.01792 0.01829 0.01944 Eigenvalues --- 0.02039 0.02064 0.02065 0.02107 0.02124 Eigenvalues --- 0.02132 0.02163 0.02166 0.02166 0.02186 Eigenvalues --- 0.02197 0.02200 0.02220 0.02238 0.02254 Eigenvalues --- 0.02273 0.02317 0.02441 0.02470 0.02518 Eigenvalues --- 0.02561 0.03036 0.04584 0.05503 0.06622 Eigenvalues --- 0.07108 0.07310 0.09211 0.11087 0.12633 Eigenvalues --- 0.15991 0.15994 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16005 0.16013 0.16114 Eigenvalues --- 0.16325 0.17228 0.19207 0.22003 0.22040 Eigenvalues --- 0.22199 0.22988 0.23455 0.23583 0.23690 Eigenvalues --- 0.23797 0.24111 0.24746 0.24871 0.24950 Eigenvalues --- 0.24976 0.24994 0.24999 0.24999 0.25318 Eigenvalues --- 0.26644 0.27295 0.27922 0.28255 0.34174 Eigenvalues --- 0.34384 0.34889 0.34955 0.35097 0.35258 Eigenvalues --- 0.35301 0.35315 0.35377 0.35530 0.35727 Eigenvalues --- 0.35756 0.35802 0.35893 0.36057 0.38227 Eigenvalues --- 0.40128 0.41012 0.41534 0.42244 0.42332 Eigenvalues --- 0.43496 0.43756 0.44386 0.45326 0.45478 Eigenvalues --- 0.46447 0.46515 0.46661 0.47110 0.48000 Eigenvalues --- 0.48185 0.48600 0.51475 0.51957 0.52076 Eigenvalues --- 0.53714 0.53878 0.54120 0.55539 0.57052 Eigenvalues --- 0.59532 0.63138 1.26259 RFO step: Lambda=-2.49856969D-04 EMin= 2.35526518D-03 Quartic linear search produced a step of -0.33549. Iteration 1 RMS(Cart)= 0.02744899 RMS(Int)= 0.00020485 Iteration 2 RMS(Cart)= 0.00035909 RMS(Int)= 0.00002257 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00002257 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35195 0.00124 0.00409 -0.00053 0.00355 3.35551 R2 3.17410 0.00169 0.00778 -0.00301 0.00477 3.17887 R3 2.55743 -0.00173 -0.00459 0.00178 -0.00281 2.55463 R4 2.60155 0.00015 -0.00788 0.00690 -0.00098 2.60057 R5 1.82456 0.00160 0.00130 0.00099 0.00230 1.82685 R6 2.66074 0.00063 0.00383 -0.00252 0.00131 2.66205 R7 2.56958 -0.00059 0.00010 -0.00087 -0.00076 2.56883 R8 2.49679 0.00093 -0.00070 0.00089 0.00019 2.49698 R9 2.55174 0.00166 0.00181 -0.00003 0.00178 2.55352 R10 2.49514 0.00024 -0.00044 0.00060 0.00016 2.49530 R11 2.54222 -0.00005 0.00093 -0.00042 0.00051 2.54274 R12 2.72140 -0.00030 -0.00110 0.00021 -0.00089 2.72052 R13 2.53942 -0.00024 -0.00346 0.00274 -0.00071 2.53870 R14 2.52633 -0.00045 0.00340 -0.00324 0.00017 2.52650 R15 2.19825 -0.00075 -0.00016 -0.00029 -0.00044 2.19781 R16 2.04309 0.00045 0.00035 0.00037 0.00073 2.04382 R17 2.03918 0.00043 0.00045 0.00038 0.00083 2.04001 R18 2.92896 0.00001 -0.00128 0.00095 -0.00033 2.92862 R19 2.05394 0.00046 0.00066 0.00041 0.00107 2.05501 R20 2.06345 0.00029 0.00032 0.00048 0.00080 2.06425 R21 2.95807 -0.00308 0.00247 -0.00896 -0.00650 2.95157 R22 2.78620 0.00158 -0.00121 0.00403 0.00283 2.78903 R23 2.64018 -0.00013 -0.00052 0.00048 -0.00001 2.64017 R24 2.63829 -0.00163 0.00070 -0.00255 -0.00187 2.63642 R25 2.62269 0.00030 0.00067 -0.00010 0.00062 2.62331 R26 2.04675 0.00033 0.00035 0.00032 0.00067 2.04742 R27 2.64067 -0.00002 0.00327 -0.00322 0.00006 2.64073 R28 2.62445 -0.00143 -0.00768 0.00449 -0.00322 2.62123 R29 2.06156 0.00002 -0.00068 0.00061 -0.00007 2.06149 R30 2.59314 -0.00085 -0.00439 0.00271 -0.00172 2.59142 R31 2.60913 0.00068 0.00261 -0.00121 0.00139 2.61052 R32 2.04993 0.00024 -0.00008 0.00015 0.00008 2.05000 R33 2.66097 -0.00085 -0.00585 0.00365 -0.00220 2.65877 R34 2.04544 0.00002 -0.00024 0.00029 0.00005 2.04549 R35 2.77611 -0.00017 0.00035 -0.00058 -0.00024 2.77587 R36 2.64994 -0.00035 -0.00000 -0.00056 -0.00056 2.64937 R37 2.65070 -0.00006 0.00041 -0.00063 -0.00022 2.65048 R38 2.62140 -0.00013 -0.00071 0.00056 -0.00015 2.62126 R39 2.04897 0.00041 0.00054 0.00037 0.00090 2.04987 R40 2.64898 -0.00014 0.00050 -0.00081 -0.00031 2.64868 R41 2.04923 0.00025 0.00036 0.00020 0.00056 2.04979 R42 2.65113 -0.00020 -0.00014 -0.00025 -0.00039 2.65075 R43 2.70154 0.00032 -0.00024 0.00085 0.00060 2.70214 R44 2.61875 0.00006 -0.00032 0.00055 0.00023 2.61899 R45 2.04953 0.00025 0.00041 0.00013 0.00054 2.05006 R46 2.04920 0.00017 0.00011 0.00029 0.00039 2.04960 A1 1.55170 0.00002 -0.00148 0.00211 0.00051 1.55222 A2 1.91240 -0.00107 -0.00393 -0.00181 -0.00573 1.90666 A3 1.78112 0.00225 0.00340 0.00166 0.00506 1.78618 A4 1.77786 0.00261 0.00397 0.00229 0.00624 1.78410 A5 1.92168 -0.00176 -0.00282 -0.00122 -0.00402 1.91767 A6 2.11181 0.00087 -0.00066 0.00147 0.00086 2.11267 A7 2.24284 0.00088 0.00218 0.00033 0.00257 2.24541 A8 1.95319 0.00084 -0.00006 0.00232 0.00219 1.95538 A9 2.01846 -0.00279 -0.00427 -0.00247 -0.00675 2.01172 A10 2.14741 0.00132 0.00188 0.00121 0.00308 2.15050 A11 2.11723 0.00148 0.00240 0.00134 0.00373 2.12096 A12 1.92553 -0.00031 -0.00029 -0.00020 -0.00052 1.92501 A13 2.21998 0.00019 0.00025 -0.00015 0.00010 2.22008 A14 2.13766 0.00012 0.00005 0.00039 0.00044 2.13810 A15 1.92887 0.00020 0.00123 -0.00045 0.00078 1.92965 A16 1.88034 0.00009 0.00126 -0.00079 0.00046 1.88081 A17 1.91579 -0.00004 -0.00001 0.00023 0.00022 1.91600 A18 1.93283 -0.00020 -0.00039 -0.00127 -0.00166 1.93117 A19 1.89102 -0.00026 -0.00196 0.00060 -0.00135 1.88967 A20 1.91512 0.00021 -0.00011 0.00170 0.00159 1.91671 A21 1.82681 -0.00016 -0.00044 0.00170 0.00127 1.82808 A22 1.96231 -0.00053 -0.00438 -0.00170 -0.00607 1.95624 A23 1.96096 0.00107 0.00057 0.00437 0.00496 1.96593 A24 1.90921 0.00026 -0.00174 -0.00083 -0.00256 1.90665 A25 1.93431 0.00012 0.00707 -0.00351 0.00356 1.93786 A26 1.87073 -0.00074 -0.00100 -0.00022 -0.00121 1.86952 A27 2.08008 0.00188 -0.00029 0.00298 0.00269 2.08276 A28 2.13642 -0.00278 -0.00470 -0.00091 -0.00561 2.13081 A29 2.06297 0.00090 0.00443 -0.00200 0.00247 2.06544 A30 2.07163 -0.00073 0.00252 -0.00323 -0.00061 2.07102 A31 2.13320 0.00052 -0.00184 0.00250 0.00064 2.13384 A32 2.07748 0.00020 -0.00113 0.00069 -0.00046 2.07702 A33 2.06376 0.00036 0.00163 -0.00044 0.00115 2.06491 A34 2.09247 -0.00052 0.00051 -0.00204 -0.00156 2.09091 A35 2.12603 0.00017 -0.00211 0.00251 0.00047 2.12649 A36 2.08665 -0.00089 -0.01011 0.00595 -0.00417 2.08248 A37 2.05618 0.00057 0.00582 -0.00317 0.00267 2.05885 A38 2.13963 0.00031 0.00412 -0.00273 0.00141 2.14104 A39 2.06011 0.00153 0.02106 -0.01336 0.00759 2.06770 A40 2.04671 -0.00126 0.00696 -0.00753 -0.00054 2.04618 A41 2.08008 0.00225 0.00923 -0.00281 0.00645 2.08653 A42 2.15512 -0.00097 -0.01626 0.01060 -0.00572 2.14940 A43 2.21869 0.00245 0.00238 0.00385 0.00623 2.22492 A44 2.04845 -0.00143 0.00050 -0.00400 -0.00350 2.04495 A45 2.01603 -0.00102 -0.00288 0.00014 -0.00273 2.01330 A46 1.97038 -0.00081 0.00036 -0.00269 -0.00241 1.96797 A47 2.19287 0.00151 0.00014 0.00359 0.00376 2.19663 A48 2.11807 -0.00068 -0.00042 -0.00050 -0.00091 2.11716 A49 1.95330 -0.00044 -0.00100 -0.00035 -0.00147 1.95183 A50 2.09851 0.00058 0.00033 0.00187 0.00218 2.10070 A51 2.23137 -0.00013 0.00057 -0.00150 -0.00094 2.23042 A52 1.99596 0.00041 0.00221 -0.00093 0.00122 1.99717 A53 2.10191 -0.00036 -0.00300 0.00173 -0.00126 2.10065 A54 2.18508 -0.00004 0.00085 -0.00065 0.00022 2.18530 A55 2.11891 0.00030 0.00040 0.00077 0.00117 2.12008 A56 2.07901 -0.00002 0.00066 -0.00073 -0.00008 2.07894 A57 2.08526 -0.00028 -0.00105 -0.00004 -0.00109 2.08416 A58 2.10244 0.00020 0.00068 0.00005 0.00074 2.10318 A59 2.10964 -0.00025 -0.00113 -0.00009 -0.00122 2.10842 A60 2.07105 0.00005 0.00044 0.00004 0.00048 2.07153 A61 2.08611 0.00029 0.00059 0.00036 0.00095 2.08705 A62 2.10029 0.00010 0.00039 0.00047 0.00085 2.10114 A63 2.09679 -0.00039 -0.00097 -0.00082 -0.00180 2.09499 A64 2.10349 -0.00057 -0.00136 -0.00068 -0.00205 2.10144 A65 2.09004 0.00001 0.00028 -0.00005 0.00023 2.09027 A66 2.08965 0.00057 0.00108 0.00073 0.00182 2.09147 A67 2.08454 0.00041 0.00094 0.00061 0.00154 2.08609 A68 2.09639 -0.00042 -0.00101 -0.00089 -0.00190 2.09450 A69 2.10225 0.00001 0.00007 0.00028 0.00035 2.10260 A70 2.10453 -0.00005 0.00021 -0.00030 -0.00009 2.10444 A71 2.08198 -0.00029 -0.00122 -0.00040 -0.00162 2.08036 A72 2.09667 0.00035 0.00101 0.00070 0.00171 2.09838 A73 3.13197 0.00090 0.00456 0.02860 0.03316 3.16513 A74 3.13911 0.00015 0.00095 0.00435 0.00529 3.14440 D1 0.00981 -0.00076 -0.00800 -0.01960 -0.02759 -0.01778 D2 3.08610 -0.00050 -0.00660 -0.01276 -0.01935 3.06675 D3 -0.01760 0.00083 0.00866 0.02091 0.02959 0.01199 D4 3.12608 0.00016 -0.00011 0.00629 0.00616 3.13225 D5 -2.90712 0.00055 0.00332 0.01444 0.01776 -2.88935 D6 -0.83643 0.00049 -0.00127 0.01358 0.01231 -0.82413 D7 1.27583 -0.00008 -0.00531 0.01524 0.00991 1.28574 D8 0.00838 -0.00038 -0.00225 -0.00702 -0.00927 -0.00090 D9 3.13703 -0.00007 -0.00117 0.00012 -0.00105 3.13598 D10 -0.01381 0.00027 0.00087 0.00522 0.00610 -0.00771 D11 3.13403 -0.00003 -0.00017 -0.00112 -0.00128 3.13275 D12 -0.00925 -0.00011 -0.00188 -0.00200 -0.00389 -0.01314 D13 -3.03551 -0.00010 0.00759 -0.00688 0.00075 -3.03476 D14 0.00042 0.00031 0.00261 0.00570 0.00831 0.00873 D15 -3.12847 0.00001 0.00155 -0.00131 0.00024 -3.12823 D16 0.01541 -0.00014 0.00060 -0.00224 -0.00162 0.01378 D17 -3.13208 0.00014 0.00159 0.00375 0.00534 -3.12674 D18 3.03062 -0.00017 -0.01013 0.00320 -0.00692 3.02370 D19 -0.11687 0.00012 -0.00915 0.00919 0.00005 -0.11682 D20 1.76394 -0.00003 -0.00931 0.00506 -0.00424 1.75970 D21 -0.34986 0.00004 -0.01036 0.00738 -0.00297 -0.35283 D22 -2.43450 -0.00025 -0.01097 0.00567 -0.00529 -2.43979 D23 -1.23913 0.00016 0.00259 -0.00072 0.00185 -1.23727 D24 2.93026 0.00023 0.00153 0.00160 0.00312 2.93338 D25 0.84562 -0.00005 0.00092 -0.00011 0.00081 0.84642 D26 0.00129 0.00046 0.00493 0.01244 0.01736 0.01865 D27 -3.07816 0.00012 0.00358 0.00576 0.00934 -3.06881 D28 -0.01512 0.00017 0.00179 0.00379 0.00556 -0.00956 D29 -3.13459 -0.00011 -0.00207 -0.00309 -0.00517 -3.13977 D30 1.23248 -0.00083 -0.01103 -0.02708 -0.03810 1.19438 D31 -0.87383 -0.00025 -0.00477 -0.02560 -0.03037 -0.90420 D32 -2.93280 0.00043 -0.00673 -0.02271 -0.02944 -2.96223 D33 -2.96836 -0.00071 -0.00892 -0.02917 -0.03809 -3.00645 D34 1.20851 -0.00013 -0.00266 -0.02769 -0.03035 1.17816 D35 -0.85046 0.00054 -0.00462 -0.02480 -0.02942 -0.87988 D36 -0.86715 -0.00074 -0.01053 -0.02747 -0.03799 -0.90514 D37 -2.97346 -0.00016 -0.00427 -0.02599 -0.03026 -3.00372 D38 1.25075 0.00051 -0.00622 -0.02309 -0.02932 1.22143 D39 -0.06402 0.00002 0.00252 -0.00293 -0.00043 -0.06445 D40 -3.11127 -0.00002 0.00865 -0.00373 0.00492 -3.10634 D41 1.95761 -0.00032 -0.00163 -0.00237 -0.00402 1.95359 D42 -1.08963 -0.00036 0.00450 -0.00318 0.00133 -1.08830 D43 -2.22725 -0.00047 0.00529 -0.00719 -0.00190 -2.22915 D44 1.00869 -0.00050 0.01142 -0.00799 0.00345 1.01214 D45 0.12783 0.00048 0.00439 0.00628 0.01067 0.13850 D46 -3.02021 0.00046 0.00560 0.00550 0.01109 -3.00912 D47 -1.90905 -0.00008 -0.00012 0.00368 0.00355 -1.90550 D48 1.22609 -0.00009 0.00108 0.00290 0.00398 1.23007 D49 2.29188 -0.00001 -0.00145 0.00682 0.00537 2.29725 D50 -0.85616 -0.00003 -0.00024 0.00604 0.00580 -0.85036 D51 -3.07765 0.00025 0.00505 0.00138 0.00644 -3.07121 D52 0.01853 -0.00011 -0.00389 0.00037 -0.00353 0.01501 D53 -0.02642 0.00008 -0.00141 0.00219 0.00084 -0.02558 D54 3.06976 -0.00028 -0.01035 0.00118 -0.00912 3.06064 D55 0.03369 -0.00053 -0.00181 -0.00797 -0.00976 0.02393 D56 3.12053 0.00000 -0.00278 -0.00246 -0.00522 3.11531 D57 -3.01444 -0.00062 0.00455 -0.00902 -0.00447 -3.01891 D58 0.07240 -0.00009 0.00358 -0.00352 0.00007 0.07247 D59 3.13860 -0.00016 -0.00406 0.00194 -0.00209 3.13651 D60 -0.04933 -0.00003 -0.00322 0.00256 -0.00063 -0.04996 D61 0.04094 0.00018 0.00463 0.00287 0.00751 0.04846 D62 3.13620 0.00030 0.00546 0.00348 0.00897 -3.13802 D63 -3.10556 0.00003 0.00508 -0.00466 0.00045 -3.10511 D64 0.07589 0.00011 0.00906 -0.00613 0.00294 0.07883 D65 0.08312 -0.00012 0.00421 -0.00533 -0.00110 0.08202 D66 -3.01862 -0.00004 0.00818 -0.00679 0.00139 -3.01723 D67 -0.03803 0.00014 -0.00160 0.00376 0.00216 -0.03587 D68 3.06172 0.00006 -0.00575 0.00530 -0.00044 3.06129 D69 3.04639 0.00042 -0.00324 0.00604 0.00282 3.04920 D70 -0.03946 -0.00001 -0.00216 0.00056 -0.00160 -0.04107 D71 0.07852 -0.00019 -0.00052 -0.00523 -0.00575 0.07277 D72 -3.13353 0.00009 0.00102 0.00209 0.00311 -3.13042 D73 -3.05673 -0.00018 -0.00171 -0.00446 -0.00617 -3.06290 D74 0.01440 0.00011 -0.00017 0.00287 0.00270 0.01710 D75 0.02287 -0.00077 -0.00805 -0.01911 -0.02715 -0.00428 D76 3.14112 -0.00048 -0.00401 -0.01182 -0.01583 3.12529 D77 -3.12101 -0.00004 0.00155 -0.00312 -0.00157 -3.12258 D78 -0.00276 0.00025 0.00559 0.00418 0.00975 0.00699 D79 -2.97913 0.00015 0.00236 0.00324 0.00561 -2.97352 D80 0.16021 0.00013 0.00264 0.00217 0.00481 0.16502 D81 0.18713 -0.00016 -0.00194 -0.00443 -0.00637 0.18076 D82 -2.95672 -0.00019 -0.00166 -0.00550 -0.00716 -2.96388 D83 -3.14063 0.00001 0.00119 -0.00077 0.00043 -3.14020 D84 0.01281 0.00003 0.00176 -0.00059 0.00117 0.01397 D85 0.00323 0.00003 0.00092 0.00031 0.00122 0.00445 D86 -3.12653 0.00005 0.00149 0.00048 0.00197 -3.12456 D87 3.14034 0.00000 -0.00093 0.00080 -0.00013 3.14021 D88 0.00260 -0.00002 -0.00149 0.00058 -0.00091 0.00169 D89 -0.00346 -0.00002 -0.00066 -0.00024 -0.00091 -0.00437 D90 -3.14120 -0.00005 -0.00122 -0.00047 -0.00169 3.14030 D91 -0.00085 -0.00002 -0.00044 -0.00023 -0.00067 -0.00152 D92 -3.13877 -0.00000 -0.00020 0.00009 -0.00011 -3.13888 D93 3.12916 -0.00004 -0.00101 -0.00040 -0.00140 3.12776 D94 -0.00875 -0.00002 -0.00077 -0.00008 -0.00085 -0.00960 D95 -0.00133 -0.00000 -0.00030 0.00008 -0.00022 -0.00155 D96 3.14157 0.00001 -0.00023 0.00041 0.00018 -3.14143 D97 3.13659 -0.00002 -0.00053 -0.00023 -0.00077 3.13582 D98 -0.00369 -0.00001 -0.00046 0.00009 -0.00037 -0.00406 D99 0.00111 0.00001 0.00055 -0.00002 0.00053 0.00164 D100 3.14058 0.00001 0.00050 0.00012 0.00062 3.14120 D101 3.14139 0.00001 0.00048 -0.00035 0.00013 3.14152 D102 -0.00233 0.00000 0.00043 -0.00021 0.00022 -0.00211 D103 0.00130 -0.00000 -0.00006 0.00010 0.00004 0.00134 D104 3.13902 0.00002 0.00050 0.00032 0.00082 3.13984 D105 -3.13816 -0.00000 -0.00001 -0.00004 -0.00005 -3.13821 D106 -0.00044 0.00002 0.00054 0.00019 0.00073 0.00028 Item Value Threshold Converged? Maximum Force 0.003082 0.000002 NO RMS Force 0.000721 0.000001 NO Maximum Displacement 0.117755 0.000006 NO RMS Displacement 0.027438 0.000004 NO Predicted change in Energy=-2.539806D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.182154 5.330054 7.761812 2 9 0 -0.118201 7.438755 1.280027 3 9 0 2.991440 10.133106 4.850393 4 8 0 2.671879 5.906478 5.057177 5 1 0 1.723486 5.728192 4.999462 6 7 0 4.866708 6.169452 1.574348 7 7 0 4.836640 8.192079 2.590043 8 7 0 4.680322 7.201240 3.495424 9 7 0 1.857996 7.712322 8.773214 10 7 0 -0.064963 9.173054 15.973874 11 6 0 4.950118 7.521285 1.458336 12 6 0 4.690485 6.007879 2.873884 13 6 0 4.386953 7.494613 4.873980 14 6 0 2.877462 7.296038 5.163400 15 6 0 2.042414 8.095198 4.112883 16 6 0 1.280838 7.398954 3.170974 17 6 0 0.611763 8.119965 2.191402 18 6 0 0.633237 9.516867 2.160223 19 6 0 1.419953 10.204567 3.072459 20 6 0 2.120049 9.484054 4.005861 21 6 0 2.519575 7.823155 6.494682 22 6 0 2.175744 7.100060 7.620408 23 6 0 1.782182 5.489865 9.387919 24 6 0 1.643626 6.838941 9.762522 25 6 0 1.281187 7.312181 11.105069 26 6 0 1.245568 6.441379 12.203251 27 6 0 0.898921 6.909561 13.462105 28 6 0 0.584282 8.264562 13.633890 29 6 0 0.620223 9.145540 12.542930 30 6 0 0.967832 8.666785 11.289653 31 6 0 0.226600 8.751466 14.929895 32 1 0 5.102880 8.026588 0.514375 33 1 0 4.566987 5.076161 3.404945 34 1 0 1.236068 6.316648 3.149402 35 1 0 -0.008064 10.022295 1.436812 36 1 0 2.528314 8.900731 6.619480 37 1 0 1.642862 4.612166 10.005888 38 1 0 1.498997 5.392841 12.089196 39 1 0 0.874414 6.234670 14.310929 40 1 0 0.375129 10.192995 12.683150 41 1 0 0.997687 9.337556 10.437871 42 1 0 4.681687 8.523966 5.064095 43 1 0 4.951564 6.821733 5.523354 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.193872 0.000000 3 F 5.674558 5.447652 0.000000 4 O 2.808407 4.939563 4.243732 0.000000 5 H 2.828334 4.489101 4.586196 0.966730 0.000000 6 N 6.796774 5.152385 5.473541 4.125109 4.669684 7 N 6.479559 5.180163 3.504502 3.999614 4.644111 8 N 5.286232 5.290579 3.644737 2.854702 3.629721 9 N 2.608297 7.754227 4.746937 4.210986 4.265685 10 N 9.341099 14.795937 11.575626 11.719005 11.640591 11 C 7.224745 5.072126 4.707874 4.555176 5.115262 12 C 5.535614 5.264147 4.879636 2.975201 3.660517 13 C 4.229188 5.763335 2.984905 2.344613 3.198444 14 C 3.331711 4.906623 2.856557 1.408696 1.953632 15 C 4.580419 3.622740 2.365933 2.465444 2.547637 16 C 5.115517 2.352568 3.636233 2.778532 2.516098 17 C 6.424889 1.351851 4.097052 4.166086 3.852493 18 C 7.162845 2.378646 3.630136 5.057995 4.858393 19 C 6.806752 3.637093 2.373969 4.896937 4.882971 20 C 5.600602 4.077153 1.376164 3.769460 3.905253 21 C 2.816918 5.856471 2.874407 2.400681 2.694126 22 C 1.775657 6.751098 4.187804 2.870704 2.992644 23 C 1.682183 8.552634 6.603872 4.440772 4.395316 24 C 2.563122 8.684270 6.066064 4.905819 4.891512 25 C 3.989728 9.925007 7.071319 6.362941 6.323218 26 C 4.673180 11.053119 8.410793 7.306631 7.254766 27 C 6.052674 12.235914 9.430347 8.648258 8.584397 28 C 6.756170 12.401346 9.297079 9.136664 9.071070 29 C 6.313212 11.415400 8.110060 8.410548 8.354602 30 C 5.005399 10.142985 6.907181 7.026154 6.983757 31 C 8.179955 13.717179 10.542752 10.561435 10.487820 32 H 8.266033 5.309563 5.262761 5.571507 6.067861 33 H 4.973347 5.661105 5.490389 2.647778 3.324624 34 H 4.810694 2.566658 4.532114 2.422684 2.001644 35 H 8.174338 2.590635 4.545530 6.101564 5.842093 36 H 3.764902 6.136056 2.205199 3.380377 3.652015 37 H 2.417038 9.339785 7.673237 5.217649 5.129943 38 H 4.381426 11.119318 8.780533 7.147640 7.101210 39 H 6.739395 13.124005 10.448987 9.432418 9.363807 40 H 7.150741 11.741398 8.258374 9.044597 8.988414 41 H 4.962291 9.418958 5.985638 6.597506 6.567389 42 H 4.870977 6.207719 2.343488 3.300093 4.070808 43 H 3.860756 6.639959 3.906425 2.500395 3.448301 6 7 8 9 10 6 N 0.000000 7 N 2.263528 0.000000 8 N 2.188575 1.351264 0.000000 9 N 7.953393 6.879977 6.006812 0.000000 10 N 15.514166 14.286881 13.495091 7.594802 0.000000 11 C 1.359364 1.320455 2.079651 7.943875 15.446042 12 C 1.321345 2.207410 1.345558 6.762412 14.291338 13 C 3.588006 2.430030 1.439635 4.652639 12.076604 14 C 4.255300 3.356104 2.457933 3.774038 11.359904 15 C 4.257851 3.183729 2.852890 4.679667 12.094871 16 C 4.113313 3.689208 3.420651 5.640602 12.995109 17 C 4.721209 4.244255 4.370092 6.711148 13.839201 18 C 5.428693 4.428138 4.850133 6.963337 13.835558 19 C 5.514219 3.994569 4.452964 6.237129 13.027491 20 C 4.943984 3.324697 3.467966 5.092677 12.169812 21 C 5.696793 4.555338 3.748487 2.375221 9.917517 22 C 6.682975 5.794605 4.826866 1.343424 8.893732 23 C 8.427813 7.927345 6.785979 2.307147 7.768695 24 C 8.825115 7.966855 6.973471 1.336967 6.851879 25 C 10.246776 9.269366 8.335054 2.435235 5.383329 26 C 11.232104 10.410309 9.391548 3.708844 4.837059 27 C 12.554276 11.634097 10.663901 4.852829 3.515886 28 C 12.967699 11.834457 10.986204 5.055046 2.592759 29 C 12.132581 10.851139 10.105546 4.218644 3.498802 30 C 10.762205 9.532904 8.756736 2.834760 4.823370 31 C 14.372474 13.184739 12.368749 6.453371 1.163029 32 H 2.151343 2.099207 3.121925 8.878990 16.340658 33 H 2.153185 3.231985 2.130022 6.565537 14.007764 34 H 3.960303 4.098078 3.572831 5.827689 13.202985 35 H 6.215039 5.305731 5.846127 7.914603 14.561958 36 H 6.195266 4.697544 4.156818 2.549551 9.711021 37 H 9.160195 8.832370 7.636465 3.343163 7.702936 38 H 11.068271 10.450335 9.340452 4.062587 5.641516 39 H 13.347777 12.526367 11.506274 5.815254 3.504556 40 H 12.639962 11.215148 10.578260 4.862122 3.473158 41 H 10.176849 8.811248 8.143907 2.480444 5.639469 42 H 4.213823 2.501019 2.051910 4.731760 11.915337 43 H 4.003413 3.239656 2.080888 4.574375 11.828256 11 12 13 14 15 11 C 0.000000 12 C 2.088440 0.000000 13 C 3.461862 2.510556 0.000000 14 C 4.251368 3.191910 1.549761 0.000000 15 C 3.978786 3.592256 2.537092 1.561905 0.000000 16 C 4.051136 3.694461 3.543632 2.555300 1.397120 17 C 4.440397 4.643562 4.673259 3.826881 2.395718 18 C 4.807333 5.411429 5.054144 4.357488 2.796391 19 C 4.718841 5.324284 4.403683 3.867287 2.432977 20 C 4.283881 4.469039 3.138528 2.588626 1.395135 21 C 5.600308 4.595461 2.494337 1.475890 2.444312 22 C 6.770946 5.481448 3.547955 2.562754 3.648398 23 C 8.777287 7.152567 5.583860 4.723184 5.889099 24 C 8.964262 7.578084 5.643899 4.783641 5.801348 25 C 10.322995 9.004273 6.964592 6.152381 7.076952 26 C 11.416790 9.954520 8.043371 7.276883 8.296031 27 C 12.683724 11.282704 9.287871 8.540053 9.493222 28 C 12.955968 11.735896 9.580666 8.828699 9.633505 29 C 12.010596 10.949996 8.702104 7.935569 8.613451 30 C 10.668907 9.578784 7.363780 6.561755 7.279249 31 C 14.328568 13.145377 10.954891 10.223980 10.987976 32 H 1.081541 3.132498 4.449911 5.205730 4.724450 33 H 3.148764 1.079527 2.835381 3.297652 3.998654 34 H 4.254999 3.479115 3.780191 2.776610 2.177551 35 H 5.553294 6.344846 6.125314 5.444832 3.883235 36 H 5.865613 5.203179 2.911783 2.194793 2.677314 37 H 9.615693 7.880450 6.494229 5.672486 6.857015 38 H 11.377860 9.771686 8.050906 7.313616 8.439171 39 H 13.544589 12.059015 10.147975 9.424224 10.431967 40 H 12.412292 11.504746 9.184723 8.438049 8.979424 41 H 9.977605 9.051929 6.770558 5.959984 6.529961 42 H 3.752189 3.335835 1.087465 2.184696 2.838029 43 H 4.124772 2.783920 1.092356 2.157877 3.474809 16 17 18 19 20 16 C 0.000000 17 C 1.388193 0.000000 18 C 2.434453 1.397415 0.000000 19 C 2.810787 2.403122 1.387093 0.000000 20 C 2.397697 2.725422 2.370246 1.371318 0.000000 21 C 3.572317 4.716573 5.021401 4.311834 3.018681 22 C 4.548368 5.741110 6.167164 5.558150 4.330298 23 C 6.522758 7.750946 8.353228 7.889529 6.710756 24 C 6.625235 7.747750 8.123247 7.492291 6.353169 25 C 7.934569 8.975193 9.235300 8.538617 7.471243 26 C 9.082963 10.171356 10.521217 9.877417 8.787479 27 C 10.309837 11.339148 11.601775 10.912071 9.876220 28 C 10.521743 11.443434 11.541911 10.770599 9.825716 29 C 9.556178 10.402211 10.389354 9.562998 8.674423 30 C 8.223036 9.121621 9.175026 8.372065 7.419512 31 C 11.883304 12.759950 12.799052 12.005598 11.111091 32 H 4.696749 4.794922 4.990736 4.985112 4.817880 33 H 4.030990 5.136266 6.061649 6.026187 5.077217 34 H 1.083446 2.135293 3.403422 3.893026 3.398147 35 H 3.398603 2.138329 1.090893 2.178944 3.379139 36 H 3.962793 4.887805 4.884252 3.938250 2.708865 37 H 7.390081 8.627514 9.307518 8.910504 7.743598 38 H 9.143673 10.304888 10.786179 10.220593 9.080971 39 H 11.208003 12.268099 12.588513 11.931509 10.876789 40 H 9.955323 10.697206 10.547785 9.667325 8.879340 41 H 7.526364 8.344802 8.287608 7.428278 6.530843 42 H 4.051583 4.997986 5.080184 4.174919 2.933192 43 H 4.397852 5.623272 6.101012 5.470168 4.172316 21 22 23 24 25 21 C 0.000000 22 C 1.381428 0.000000 23 C 3.789302 2.423162 0.000000 24 C 3.523456 2.222608 1.406958 0.000000 25 C 4.801079 3.603899 2.553514 1.468928 0.000000 26 C 6.010005 4.722450 3.019839 2.504728 1.401987 27 C 7.211529 5.982640 4.403938 3.774451 2.421538 28 C 7.410026 6.328569 5.211734 4.259354 2.790635 29 C 6.475920 5.552914 4.966710 3.754786 2.421884 30 C 5.109928 4.168578 3.791119 2.475852 1.402575 31 C 8.790467 7.743055 6.615994 5.689240 4.220544 32 H 6.517586 7.740949 9.808251 9.945108 11.281778 33 H 4.613496 5.252079 6.612281 7.216108 8.665343 34 H 3.886882 4.635366 6.316717 6.646221 8.017840 35 H 6.066896 7.179508 9.325664 9.065279 10.123344 36 H 1.084814 2.090114 4.455892 3.861653 4.919281 37 H 4.838144 3.487706 1.082428 2.240034 2.937531 38 H 6.184383 4.831423 2.717812 2.743271 2.167906 39 H 8.143927 6.870621 5.061107 4.652401 3.406469 40 H 6.965050 6.199985 5.912510 4.624805 3.407399 41 H 4.489799 3.785803 4.064795 2.667661 2.151202 42 H 2.685599 3.852530 6.025641 5.843315 7.037413 43 H 2.803729 3.490026 5.172400 5.377109 6.698340 26 27 28 29 30 26 C 0.000000 27 C 1.387109 0.000000 28 C 2.409984 1.401619 0.000000 29 C 2.796235 2.433549 1.402715 0.000000 30 C 2.421618 2.795019 2.409220 1.385908 0.000000 31 C 3.716098 2.449294 1.429909 2.451088 3.715905 32 H 12.410543 13.658870 13.877898 12.885356 11.559200 33 H 9.502938 10.861055 11.430623 10.753583 9.381638 34 H 9.054713 10.335233 10.683805 9.829561 8.476956 35 H 11.415374 12.454694 12.337310 11.158374 9.993411 36 H 6.234769 7.310348 7.306567 6.228001 4.929539 37 H 2.886567 4.216267 5.255758 5.294701 4.306235 38 H 1.084743 2.131997 3.386675 3.880834 3.411762 39 H 2.150068 1.084703 2.159402 3.415201 3.879693 40 H 3.881055 3.414977 2.160210 1.084847 2.149987 41 H 3.400861 3.879550 3.396580 2.147236 1.084600 42 H 8.192168 9.351052 9.502494 8.533159 7.250565 43 H 7.648536 8.913776 9.323932 8.569425 7.247383 31 32 33 34 35 31 C 0.000000 32 H 15.235182 0.000000 33 H 12.851898 4.165046 0.000000 34 H 12.071760 4.981917 3.563584 0.000000 35 H 13.554828 5.563765 7.019180 4.267628 0.000000 36 H 8.624567 6.683175 5.395995 4.515399 5.878025 37 H 6.586763 10.663903 7.234517 7.076873 10.267624 38 H 4.579185 12.405688 9.215696 8.991244 11.712232 39 H 2.671525 14.540833 11.572282 11.167686 13.448709 40 H 2.673561 13.233444 11.394680 10.327615 11.254159 41 H 4.595253 10.818828 8.964455 7.893320 9.082922 42 H 10.827444 4.596167 3.827963 4.517808 6.115222 43 H 10.701971 5.154071 2.771746 4.437980 7.179230 36 37 38 39 40 36 H 0.000000 37 H 5.535664 0.000000 38 H 6.578950 2.229422 0.000000 39 H 8.306723 4.664377 2.456599 0.000000 40 H 6.563097 6.318269 4.965616 4.308977 0.000000 41 H 4.136877 4.788755 4.305690 4.964240 2.482061 42 H 2.682943 6.996995 8.323791 10.258661 8.909662 43 H 3.375777 5.993564 7.554617 9.705116 9.141764 41 42 43 41 H 0.000000 42 H 6.565916 0.000000 43 H 6.790803 1.783634 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3364064 0.0579535 0.0550094 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2814.0137306938 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2813.9690571901 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.02D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-19779.chk" B after Tr= -0.045839 0.022636 -0.011436 Rot= 0.999998 -0.000389 0.000171 0.001685 Ang= -0.20 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= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2277. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2810 1302. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2277. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 1961 719. Error on total polarization charges = 0.01017 SCF Done: E(RAPFD) = -1753.59178132 A.U. after 12 cycles NFock= 12 Conv=0.37D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.001011635 -0.000445412 -0.000799064 2 9 0.000392053 0.000458919 0.000458687 3 9 -0.000047104 0.000041033 0.000488971 4 8 0.000126960 -0.000897469 0.000985624 5 1 -0.000250876 0.000070049 0.000095649 6 7 0.000447853 0.000151781 0.000774274 7 7 0.000338338 -0.000032273 -0.000082086 8 7 -0.000378894 -0.000023193 0.000816426 9 7 0.000270074 -0.000165060 0.000249769 10 7 0.000049352 -0.000931921 0.000180657 11 6 -0.000608924 0.000164058 -0.000358800 12 6 -0.000068593 -0.000308061 -0.000769840 13 6 0.000438989 -0.000148303 -0.000283017 14 6 0.000365820 0.001258088 -0.001076984 15 6 -0.000067372 -0.000813405 0.000136833 16 6 -0.000193203 0.000163400 0.000235081 17 6 -0.000316405 -0.000506080 -0.000177925 18 6 0.000033646 0.000822819 -0.000043462 19 6 -0.000020779 -0.001458276 -0.000066159 20 6 -0.000117229 0.000800631 -0.000474595 21 6 -0.000364225 0.000016545 0.000588666 22 6 -0.000690944 0.000648528 -0.000124265 23 6 -0.000928372 0.000160291 0.000256107 24 6 0.000599545 -0.000008035 -0.000530282 25 6 0.000164603 -0.000289282 -0.000021779 26 6 -0.000118518 0.000160733 0.000207485 27 6 0.000138666 -0.000072807 -0.000602937 28 6 -0.000031222 -0.000842613 0.000615350 29 6 0.000050728 -0.000165785 -0.000180948 30 6 -0.000143292 0.000297195 0.000318483 31 6 -0.000081391 0.001906700 -0.000562773 32 1 0.000041545 0.000027750 -0.000007969 33 1 -0.000026650 -0.000053331 -0.000040300 34 1 0.000069864 -0.000013178 -0.000339255 35 1 0.000068083 0.000034442 0.000021282 36 1 -0.000026223 0.000088618 -0.000008310 37 1 -0.000086342 0.000072488 0.000045442 38 1 0.000043736 -0.000091080 -0.000045802 39 1 -0.000011850 -0.000024469 0.000071465 40 1 -0.000029376 0.000076604 0.000067412 41 1 0.000041979 -0.000029949 -0.000040721 42 1 -0.000122318 -0.000004433 0.000058191 43 1 0.000036632 -0.000096257 -0.000034580 ------------------------------------------------------------------- Cartesian Forces: Max 0.001906700 RMS 0.000446829 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002031106 RMS 0.000312390 Search for a local minimum. Step number 5 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 DE= -1.76D-04 DEPred=-2.54D-04 R= 6.93D-01 TightC=F SS= 1.41D+00 RLast= 1.31D-01 DXNew= 4.0619D-01 3.9309D-01 Trust test= 6.93D-01 RLast= 1.31D-01 DXMaxT set to 3.93D-01 ITU= 1 0 -1 1 0 Eigenvalues --- 0.00247 0.00840 0.01132 0.01165 0.01212 Eigenvalues --- 0.01384 0.01425 0.01543 0.01575 0.01690 Eigenvalues --- 0.01729 0.01791 0.01829 0.01894 0.02028 Eigenvalues --- 0.02062 0.02065 0.02092 0.02124 0.02132 Eigenvalues --- 0.02153 0.02166 0.02166 0.02186 0.02197 Eigenvalues --- 0.02200 0.02202 0.02232 0.02247 0.02269 Eigenvalues --- 0.02304 0.02402 0.02442 0.02510 0.02530 Eigenvalues --- 0.02900 0.03664 0.04580 0.05505 0.06696 Eigenvalues --- 0.07083 0.07777 0.09197 0.11825 0.12677 Eigenvalues --- 0.15971 0.15990 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16003 0.16010 0.16081 Eigenvalues --- 0.16191 0.17242 0.18909 0.22000 0.22026 Eigenvalues --- 0.22749 0.23004 0.23446 0.23515 0.23694 Eigenvalues --- 0.23734 0.23979 0.24396 0.24865 0.24946 Eigenvalues --- 0.24969 0.24995 0.24998 0.24999 0.25679 Eigenvalues --- 0.26935 0.27169 0.27921 0.29832 0.34225 Eigenvalues --- 0.34389 0.34629 0.34891 0.34998 0.35250 Eigenvalues --- 0.35297 0.35313 0.35377 0.35476 0.35531 Eigenvalues --- 0.35731 0.35766 0.35829 0.35952 0.37463 Eigenvalues --- 0.40178 0.40992 0.41539 0.42315 0.42423 Eigenvalues --- 0.43487 0.43583 0.44387 0.45322 0.45472 Eigenvalues --- 0.46228 0.46516 0.46666 0.46741 0.47951 Eigenvalues --- 0.48362 0.48849 0.51360 0.51712 0.51968 Eigenvalues --- 0.53380 0.53873 0.54174 0.55645 0.56717 Eigenvalues --- 0.59480 0.63136 1.26184 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 RFO step: Lambda=-1.64433645D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.77908 0.22092 Iteration 1 RMS(Cart)= 0.01096762 RMS(Int)= 0.00018838 Iteration 2 RMS(Cart)= 0.00019295 RMS(Int)= 0.00000423 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000423 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35551 0.00025 -0.00079 0.00222 0.00144 3.35695 R2 3.17887 0.00043 -0.00105 0.00258 0.00153 3.18040 R3 2.55463 -0.00075 0.00062 -0.00186 -0.00124 2.55339 R4 2.60057 0.00029 0.00022 0.00055 0.00077 2.60134 R5 1.82685 0.00023 -0.00051 0.00142 0.00091 1.82777 R6 2.66205 0.00075 -0.00029 0.00141 0.00113 2.66318 R7 2.56883 -0.00002 0.00017 -0.00048 -0.00031 2.56851 R8 2.49698 -0.00042 -0.00004 0.00001 -0.00004 2.49694 R9 2.55352 0.00023 -0.00039 0.00128 0.00089 2.55441 R10 2.49530 -0.00009 -0.00004 0.00006 0.00003 2.49532 R11 2.54274 0.00037 -0.00011 0.00047 0.00035 2.54309 R12 2.72052 -0.00036 0.00020 -0.00083 -0.00063 2.71988 R13 2.53870 -0.00039 0.00016 -0.00052 -0.00036 2.53834 R14 2.52650 -0.00046 -0.00004 -0.00075 -0.00079 2.52571 R15 2.19781 -0.00019 0.00010 -0.00031 -0.00021 2.19760 R16 2.04382 0.00003 -0.00016 0.00046 0.00030 2.04412 R17 2.04001 0.00003 -0.00018 0.00049 0.00030 2.04031 R18 2.92862 0.00004 0.00007 -0.00003 0.00005 2.92867 R19 2.05501 -0.00003 -0.00024 0.00057 0.00034 2.05535 R20 2.06425 0.00006 -0.00018 0.00046 0.00028 2.06453 R21 2.95157 -0.00030 0.00144 -0.00427 -0.00284 2.94874 R22 2.78903 -0.00012 -0.00062 0.00175 0.00112 2.79015 R23 2.64017 0.00012 0.00000 0.00011 0.00011 2.64029 R24 2.63642 0.00012 0.00041 -0.00065 -0.00024 2.63618 R25 2.62331 0.00010 -0.00014 0.00042 0.00028 2.62359 R26 2.04742 0.00002 -0.00015 0.00043 0.00028 2.04770 R27 2.64073 0.00010 -0.00001 -0.00005 -0.00006 2.64067 R28 2.62123 -0.00072 0.00071 -0.00192 -0.00121 2.62001 R29 2.06149 -0.00004 0.00002 -0.00003 -0.00001 2.06148 R30 2.59142 -0.00065 0.00038 -0.00129 -0.00091 2.59051 R31 2.61052 -0.00093 -0.00031 -0.00055 -0.00086 2.60966 R32 2.05000 0.00009 -0.00002 0.00002 -0.00000 2.05000 R33 2.65877 -0.00012 0.00049 -0.00082 -0.00033 2.65843 R34 2.04549 -0.00002 -0.00001 -0.00001 -0.00002 2.04548 R35 2.77587 -0.00001 0.00005 -0.00019 -0.00013 2.77574 R36 2.64937 -0.00010 0.00012 -0.00042 -0.00029 2.64908 R37 2.65048 0.00022 0.00005 0.00017 0.00022 2.65070 R38 2.62126 -0.00020 0.00003 -0.00030 -0.00027 2.62099 R39 2.04987 0.00010 -0.00020 0.00060 0.00040 2.05027 R40 2.64868 0.00017 0.00007 0.00004 0.00011 2.64878 R41 2.04979 0.00007 -0.00012 0.00038 0.00026 2.05005 R42 2.65075 -0.00008 0.00009 -0.00027 -0.00019 2.65056 R43 2.70214 -0.00001 -0.00013 0.00031 0.00018 2.70232 R44 2.61899 -0.00021 -0.00005 -0.00014 -0.00019 2.61879 R45 2.05006 0.00009 -0.00012 0.00040 0.00028 2.05035 R46 2.04960 0.00002 -0.00009 0.00022 0.00013 2.04973 A1 1.55222 -0.00049 -0.00011 -0.00056 -0.00065 1.55157 A2 1.90666 -0.00022 0.00127 -0.00352 -0.00226 1.90441 A3 1.78618 0.00037 -0.00112 0.00371 0.00259 1.78877 A4 1.78410 0.00015 -0.00138 0.00420 0.00282 1.78692 A5 1.91767 -0.00018 0.00089 -0.00255 -0.00166 1.91600 A6 2.11267 -0.00041 -0.00019 -0.00016 -0.00035 2.11232 A7 2.24541 0.00059 -0.00057 0.00254 0.00198 2.24739 A8 1.95538 -0.00030 -0.00048 0.00035 -0.00012 1.95526 A9 2.01172 -0.00022 0.00149 -0.00469 -0.00320 2.00851 A10 2.15050 0.00013 -0.00068 0.00224 0.00155 2.15205 A11 2.12096 0.00009 -0.00082 0.00245 0.00162 2.12259 A12 1.92501 -0.00011 0.00011 -0.00066 -0.00054 1.92447 A13 2.22008 -0.00001 -0.00002 0.00013 0.00011 2.22019 A14 2.13810 0.00012 -0.00010 0.00053 0.00043 2.13853 A15 1.92965 -0.00013 -0.00017 -0.00011 -0.00029 1.92936 A16 1.88081 0.00004 -0.00010 -0.00020 -0.00030 1.88051 A17 1.91600 0.00007 -0.00005 0.00094 0.00089 1.91689 A18 1.93117 -0.00012 0.00037 -0.00206 -0.00169 1.92947 A19 1.88967 0.00012 0.00030 0.00025 0.00055 1.89022 A20 1.91671 0.00002 -0.00035 0.00121 0.00086 1.91757 A21 1.82808 0.00006 -0.00028 0.00125 0.00098 1.82906 A22 1.95624 0.00046 0.00134 -0.00186 -0.00052 1.95571 A23 1.96593 -0.00063 -0.00110 -0.00130 -0.00239 1.96353 A24 1.90665 -0.00009 0.00056 -0.00072 -0.00016 1.90649 A25 1.93786 0.00030 -0.00079 0.00209 0.00131 1.93917 A26 1.86952 -0.00009 0.00027 0.00057 0.00084 1.87036 A27 2.08276 0.00094 -0.00059 0.00224 0.00164 2.08441 A28 2.13081 -0.00078 0.00124 -0.00322 -0.00198 2.12883 A29 2.06544 -0.00015 -0.00055 0.00062 0.00007 2.06551 A30 2.07102 -0.00010 0.00013 -0.00058 -0.00045 2.07058 A31 2.13384 0.00028 -0.00014 0.00092 0.00078 2.13463 A32 2.07702 -0.00019 0.00010 -0.00071 -0.00061 2.07641 A33 2.06491 0.00006 -0.00025 0.00051 0.00025 2.06516 A34 2.09091 -0.00018 0.00034 -0.00131 -0.00097 2.08994 A35 2.12649 0.00013 -0.00010 0.00094 0.00084 2.12733 A36 2.08248 -0.00039 0.00092 -0.00245 -0.00153 2.08095 A37 2.05885 0.00026 -0.00059 0.00173 0.00114 2.05999 A38 2.14104 0.00014 -0.00031 0.00073 0.00041 2.14145 A39 2.06770 0.00067 -0.00168 0.00365 0.00197 2.06967 A40 2.04618 -0.00012 0.00012 -0.00062 -0.00050 2.04567 A41 2.08653 0.00028 -0.00142 0.00283 0.00140 2.08793 A42 2.14940 -0.00014 0.00126 -0.00203 -0.00077 2.14863 A43 2.22492 -0.00155 -0.00138 -0.00053 -0.00190 2.22302 A44 2.04495 0.00076 0.00077 0.00011 0.00089 2.04584 A45 2.01330 0.00079 0.00060 0.00041 0.00102 2.01432 A46 1.96797 0.00050 0.00053 -0.00026 0.00029 1.96826 A47 2.19663 -0.00107 -0.00083 -0.00016 -0.00100 2.19563 A48 2.11716 0.00057 0.00020 0.00046 0.00065 2.11782 A49 1.95183 0.00002 0.00032 -0.00060 -0.00024 1.95159 A50 2.10070 0.00009 -0.00048 0.00145 0.00098 2.10167 A51 2.23042 -0.00011 0.00021 -0.00090 -0.00068 2.22974 A52 1.99717 0.00028 -0.00027 0.00105 0.00080 1.99797 A53 2.10065 -0.00021 0.00028 -0.00090 -0.00062 2.10003 A54 2.18530 -0.00008 -0.00005 -0.00013 -0.00018 2.18512 A55 2.12008 0.00009 -0.00026 0.00072 0.00046 2.12054 A56 2.07894 -0.00004 0.00002 -0.00014 -0.00012 2.07881 A57 2.08416 -0.00005 0.00024 -0.00058 -0.00034 2.08383 A58 2.10318 -0.00004 -0.00016 0.00022 0.00006 2.10324 A59 2.10842 -0.00002 0.00027 -0.00062 -0.00035 2.10806 A60 2.07153 0.00006 -0.00011 0.00039 0.00029 2.07181 A61 2.08705 0.00013 -0.00021 0.00074 0.00053 2.08759 A62 2.10114 -0.00003 -0.00019 0.00035 0.00016 2.10130 A63 2.09499 -0.00009 0.00040 -0.00109 -0.00069 2.09430 A64 2.10144 -0.00012 0.00045 -0.00123 -0.00077 2.10067 A65 2.09027 0.00046 -0.00005 0.00104 0.00099 2.09126 A66 2.09147 -0.00034 -0.00040 0.00018 -0.00022 2.09125 A67 2.08609 0.00003 -0.00034 0.00080 0.00046 2.08655 A68 2.09450 -0.00008 0.00042 -0.00113 -0.00071 2.09379 A69 2.10260 0.00004 -0.00008 0.00033 0.00025 2.10285 A70 2.10444 0.00005 0.00002 0.00003 0.00005 2.10450 A71 2.08036 -0.00008 0.00036 -0.00100 -0.00064 2.07971 A72 2.09838 0.00004 -0.00038 0.00097 0.00059 2.09897 A73 3.16513 -0.00203 -0.00733 -0.04395 -0.05128 3.11386 A74 3.14440 -0.00019 -0.00117 -0.00273 -0.00390 3.14051 D1 -0.01778 0.00045 0.00610 -0.00130 0.00479 -0.01299 D2 3.06675 0.00030 0.00428 -0.00050 0.00377 3.07052 D3 0.01199 -0.00048 -0.00654 0.00194 -0.00460 0.00739 D4 3.13225 -0.00014 -0.00136 -0.00076 -0.00212 3.13013 D5 -2.88935 -0.00010 -0.00392 0.00811 0.00419 -2.88517 D6 -0.82413 0.00007 -0.00272 0.00703 0.00431 -0.81981 D7 1.28574 -0.00016 -0.00219 0.00548 0.00330 1.28904 D8 -0.00090 0.00031 0.00205 0.00107 0.00311 0.00221 D9 3.13598 -0.00002 0.00023 -0.00108 -0.00085 3.13514 D10 -0.00771 -0.00021 -0.00135 -0.00073 -0.00208 -0.00979 D11 3.13275 -0.00011 0.00028 -0.00256 -0.00228 3.13047 D12 -0.01314 0.00012 0.00086 0.00040 0.00127 -0.01187 D13 -3.03476 0.00003 -0.00017 0.00155 0.00139 -3.03338 D14 0.00873 -0.00027 -0.00184 -0.00093 -0.00276 0.00598 D15 -3.12823 0.00005 -0.00005 0.00118 0.00113 -3.12711 D16 0.01378 0.00007 0.00036 0.00019 0.00055 0.01433 D17 -3.12674 -0.00003 -0.00118 0.00192 0.00074 -3.12600 D18 3.02370 0.00006 0.00153 -0.00135 0.00018 3.02388 D19 -0.11682 -0.00004 -0.00001 0.00038 0.00037 -0.11645 D20 1.75970 -0.00013 0.00094 -0.00398 -0.00304 1.75666 D21 -0.35283 0.00007 0.00066 -0.00126 -0.00060 -0.35344 D22 -2.43979 -0.00002 0.00117 -0.00314 -0.00197 -2.44177 D23 -1.23727 -0.00016 -0.00041 -0.00217 -0.00258 -1.23985 D24 2.93338 0.00005 -0.00069 0.00055 -0.00014 2.93324 D25 0.84642 -0.00004 -0.00018 -0.00133 -0.00151 0.84491 D26 0.01865 -0.00030 -0.00384 0.00025 -0.00359 0.01507 D27 -3.06881 -0.00010 -0.00206 -0.00048 -0.00256 -3.07137 D28 -0.00956 -0.00006 -0.00123 0.00127 0.00004 -0.00952 D29 -3.13977 0.00005 0.00114 -0.00083 0.00031 -3.13945 D30 1.19438 0.00051 0.00842 0.00004 0.00846 1.20284 D31 -0.90420 -0.00002 0.00671 0.00190 0.00861 -0.89559 D32 -2.96223 -0.00004 0.00650 0.00039 0.00690 -2.95534 D33 -3.00645 0.00039 0.00841 -0.00160 0.00681 -2.99964 D34 1.17816 -0.00013 0.00671 0.00026 0.00697 1.18512 D35 -0.87988 -0.00016 0.00650 -0.00125 0.00525 -0.87462 D36 -0.90514 0.00042 0.00839 -0.00120 0.00720 -0.89795 D37 -3.00372 -0.00010 0.00668 0.00066 0.00735 -2.99638 D38 1.22143 -0.00013 0.00648 -0.00084 0.00563 1.22706 D39 -0.06445 -0.00048 0.00010 -0.00394 -0.00385 -0.06830 D40 -3.10634 -0.00049 -0.00109 0.00037 -0.00072 -3.10706 D41 1.95359 -0.00019 0.00089 -0.00394 -0.00305 1.95054 D42 -1.08830 -0.00020 -0.00029 0.00037 0.00008 -1.08822 D43 -2.22915 0.00008 0.00042 -0.00151 -0.00109 -2.23024 D44 1.01214 0.00007 -0.00076 0.00281 0.00205 1.01419 D45 0.13850 -0.00016 -0.00236 0.00276 0.00040 0.13890 D46 -3.00912 -0.00014 -0.00245 0.00290 0.00045 -3.00867 D47 -1.90550 -0.00003 -0.00079 0.00063 -0.00015 -1.90565 D48 1.23007 -0.00001 -0.00088 0.00077 -0.00010 1.22997 D49 2.29725 -0.00005 -0.00119 -0.00003 -0.00121 2.29604 D50 -0.85036 -0.00003 -0.00128 0.00011 -0.00117 -0.85153 D51 -3.07121 0.00008 -0.00142 0.00471 0.00329 -3.06793 D52 0.01501 -0.00009 0.00078 -0.00305 -0.00228 0.01273 D53 -0.02558 0.00005 -0.00019 0.00033 0.00014 -0.02544 D54 3.06064 -0.00012 0.00202 -0.00743 -0.00542 3.05522 D55 0.02393 -0.00025 0.00216 -0.00927 -0.00711 0.01682 D56 3.11531 -0.00001 0.00115 -0.00504 -0.00389 3.11142 D57 -3.01891 -0.00032 0.00099 -0.00509 -0.00410 -3.02301 D58 0.07247 -0.00008 -0.00002 -0.00086 -0.00088 0.07159 D59 3.13651 -0.00007 0.00046 -0.00258 -0.00212 3.13439 D60 -0.04996 0.00002 0.00014 0.00098 0.00112 -0.04884 D61 0.04846 0.00008 -0.00166 0.00487 0.00321 0.05167 D62 -3.13802 0.00017 -0.00198 0.00843 0.00645 -3.13157 D63 -3.10511 0.00002 -0.00010 0.00159 0.00149 -3.10362 D64 0.07883 0.00003 -0.00065 0.00164 0.00099 0.07982 D65 0.08202 -0.00007 0.00024 -0.00207 -0.00182 0.08019 D66 -3.01723 -0.00006 -0.00031 -0.00202 -0.00233 -3.01956 D67 -0.03587 0.00005 -0.00048 0.00160 0.00113 -0.03474 D68 3.06129 0.00003 0.00010 0.00158 0.00167 3.06296 D69 3.04920 0.00026 -0.00062 0.00409 0.00347 3.05267 D70 -0.04107 0.00003 0.00035 -0.00013 0.00023 -0.04084 D71 0.07277 -0.00002 0.00127 -0.00394 -0.00267 0.07010 D72 -3.13042 -0.00019 -0.00069 -0.00310 -0.00379 -3.13421 D73 -3.06290 -0.00004 0.00136 -0.00408 -0.00271 -3.06561 D74 0.01710 -0.00021 -0.00060 -0.00324 -0.00383 0.01327 D75 -0.00428 0.00042 0.00600 -0.00230 0.00370 -0.00058 D76 3.12529 0.00030 0.00350 -0.00009 0.00341 3.12870 D77 -3.12258 0.00005 0.00035 0.00061 0.00097 -3.12161 D78 0.00699 -0.00007 -0.00215 0.00283 0.00067 0.00767 D79 -2.97352 -0.00008 -0.00124 0.00016 -0.00108 -2.97460 D80 0.16502 -0.00007 -0.00106 0.00006 -0.00100 0.16402 D81 0.18076 0.00004 0.00141 -0.00218 -0.00077 0.17998 D82 -2.96388 0.00005 0.00158 -0.00229 -0.00070 -2.96459 D83 -3.14020 0.00001 -0.00009 0.00037 0.00028 -3.13992 D84 0.01397 0.00002 -0.00026 0.00089 0.00063 0.01461 D85 0.00445 -0.00000 -0.00027 0.00048 0.00021 0.00466 D86 -3.12456 0.00000 -0.00043 0.00099 0.00056 -3.12400 D87 3.14021 -0.00001 0.00003 -0.00031 -0.00028 3.13993 D88 0.00169 -0.00002 0.00020 -0.00089 -0.00069 0.00100 D89 -0.00437 -0.00000 0.00020 -0.00041 -0.00021 -0.00457 D90 3.14030 -0.00001 0.00037 -0.00099 -0.00062 3.13968 D91 -0.00152 0.00000 0.00015 -0.00024 -0.00009 -0.00161 D92 -3.13888 0.00000 0.00002 0.00002 0.00004 -3.13883 D93 3.12776 -0.00000 0.00031 -0.00075 -0.00044 3.12731 D94 -0.00960 -0.00000 0.00019 -0.00050 -0.00031 -0.00991 D95 -0.00155 -0.00000 0.00005 -0.00007 -0.00003 -0.00158 D96 -3.14143 0.00000 -0.00004 0.00017 0.00013 -3.14130 D97 3.13582 0.00000 0.00017 -0.00032 -0.00015 3.13566 D98 -0.00406 0.00000 0.00008 -0.00008 -0.00000 -0.00406 D99 0.00164 -0.00000 -0.00012 0.00014 0.00002 0.00166 D100 3.14120 0.00000 -0.00014 0.00033 0.00019 3.14139 D101 3.14152 -0.00001 -0.00003 -0.00010 -0.00013 3.14139 D102 -0.00211 0.00000 -0.00005 0.00009 0.00004 -0.00207 D103 0.00134 0.00000 -0.00001 0.00010 0.00009 0.00144 D104 3.13984 0.00001 -0.00018 0.00069 0.00051 3.14034 D105 -3.13821 -0.00000 0.00001 -0.00008 -0.00007 -3.13828 D106 0.00028 0.00001 -0.00016 0.00050 0.00034 0.00062 Item Value Threshold Converged? Maximum Force 0.002031 0.000002 NO RMS Force 0.000312 0.000001 NO Maximum Displacement 0.088891 0.000006 NO RMS Displacement 0.010971 0.000004 NO Predicted change in Energy=-8.251954D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.178481 5.333109 7.762090 2 9 0 -0.107379 7.426924 1.274611 3 9 0 2.989002 10.128188 4.850715 4 8 0 2.670394 5.904961 5.066516 5 1 0 1.721124 5.729587 5.006260 6 7 0 4.861648 6.182973 1.569085 7 7 0 4.830394 8.198639 2.593140 8 7 0 4.677405 7.204106 3.495739 9 7 0 1.859152 7.715993 8.775550 10 7 0 -0.056885 9.126015 15.996894 11 6 0 4.940814 7.535208 1.456783 12 6 0 4.687904 6.013803 2.867968 13 6 0 4.386825 7.492719 4.875540 14 6 0 2.877393 7.295395 5.166258 15 6 0 2.043049 8.088996 4.113202 16 6 0 1.283489 7.390390 3.171325 17 6 0 0.618473 8.109422 2.187333 18 6 0 0.642548 9.506101 2.150155 19 6 0 1.426790 10.194245 3.063211 20 6 0 2.122630 9.477271 4.001803 21 6 0 2.518303 7.826177 6.496418 22 6 0 2.174141 7.103997 7.622071 23 6 0 1.773354 5.493106 9.387741 24 6 0 1.640982 6.842369 9.763244 25 6 0 1.280302 7.316029 11.106038 26 6 0 1.239235 6.444802 12.203495 27 6 0 0.894004 6.913829 13.462267 28 6 0 0.586223 8.270275 13.635520 29 6 0 0.627865 9.151546 12.545125 30 6 0 0.973976 8.672204 11.291770 31 6 0 0.230043 8.758765 14.931447 32 1 0 5.091284 8.045157 0.514769 33 1 0 4.566322 5.078859 3.394104 34 1 0 1.240927 6.307851 3.149548 35 1 0 0.006050 10.010563 1.421854 36 1 0 2.526502 8.903977 6.619295 37 1 0 1.629012 4.616040 10.005439 38 1 0 1.487738 5.394955 12.088634 39 1 0 0.865278 6.238522 14.310802 40 1 0 0.388227 10.200266 12.686463 41 1 0 1.008691 9.343267 10.440316 42 1 0 4.681384 8.521856 5.068098 43 1 0 4.951908 6.817541 5.522361 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.190035 0.000000 3 F 5.667965 5.447286 0.000000 4 O 2.799127 4.940743 4.240723 0.000000 5 H 2.821520 4.488828 4.580328 0.967213 0.000000 6 N 6.802571 5.130824 5.462657 4.136534 4.677886 7 N 6.477804 5.168720 3.494358 4.005515 4.646173 8 N 5.286492 5.279888 3.638258 2.860631 3.632558 9 N 2.609063 7.759826 4.743372 4.206529 4.262911 10 N 9.337826 14.820091 11.598236 11.716928 11.640064 11 C 7.227491 5.052639 4.695944 4.565379 5.121079 12 C 5.541929 5.246946 4.872958 2.985935 3.668086 13 C 4.227632 5.759243 2.983324 2.345972 3.198700 14 C 3.328271 4.906229 2.852498 1.409292 1.953026 15 C 4.574674 3.622193 2.365810 2.464220 2.543226 16 C 5.109651 2.352313 3.636573 2.778805 2.513319 17 C 6.420238 1.351194 4.097369 4.166501 3.850429 18 C 7.160082 2.377382 3.631234 5.058215 4.856204 19 C 6.802584 3.634671 2.374877 4.894664 4.878036 20 C 5.596155 4.076081 1.376570 3.767633 3.900676 21 C 2.816521 5.858402 2.868650 2.399754 2.692908 22 C 1.776420 6.752768 4.182122 2.866150 2.989431 23 C 1.682993 8.549836 6.598969 4.432526 4.388169 24 C 2.563472 8.686505 6.061906 4.898742 4.886063 25 C 3.990073 9.929498 7.068024 6.356044 6.318103 26 C 4.673770 11.055246 8.407877 7.299049 7.248721 27 C 6.053146 12.239486 9.427617 8.640718 8.578498 28 C 6.757174 12.409045 9.295052 9.130515 9.066820 29 C 6.313659 11.425384 8.107573 8.404869 8.351019 30 C 5.005899 10.152021 6.904159 7.020631 6.980320 31 C 8.181149 13.725772 10.540793 10.555395 10.483729 32 H 8.268210 5.290148 5.249671 5.582074 6.073988 33 H 4.984549 5.643504 5.486837 2.659689 3.334313 34 H 4.806733 2.566251 4.532628 2.424967 2.003087 35 H 8.172921 2.590316 4.546309 6.102316 5.840907 36 H 3.765395 6.138784 2.200108 3.380226 3.650653 37 H 2.418412 9.335068 7.668411 5.209487 5.122525 38 H 4.381772 11.118291 8.777514 7.139252 7.094115 39 H 6.740170 13.126334 10.446672 9.424782 9.357670 40 H 7.151481 11.754464 8.256401 9.039996 8.986051 41 H 4.962124 9.430172 5.981753 6.592491 6.564695 42 H 4.867261 6.206583 2.343441 3.300337 4.069857 43 H 3.861583 6.634088 3.906981 2.499180 3.447894 6 7 8 9 10 6 N 0.000000 7 N 2.261099 0.000000 8 N 2.188299 1.351735 0.000000 9 N 7.956021 6.876294 6.006745 0.000000 10 N 15.524662 14.297068 13.505040 7.603103 0.000000 11 C 1.359198 1.320469 2.082391 7.943152 15.457118 12 C 1.321326 2.206658 1.345744 6.767482 14.302712 13 C 3.587970 2.429902 1.439300 4.652855 12.087131 14 C 4.256102 3.354251 2.457440 3.773686 11.369426 15 C 4.248524 3.176776 2.846775 4.680858 12.112277 16 C 4.102225 3.683490 3.414471 5.643114 13.011695 17 C 4.700848 4.232366 4.359639 6.715555 13.863389 18 C 5.402002 4.409506 4.836305 6.969969 13.869602 19 C 5.488256 3.973403 4.437849 6.241753 13.062257 20 C 4.926736 3.309262 3.456914 5.095113 12.196552 21 C 5.698245 4.551931 3.748702 2.375092 9.928757 22 C 6.686525 5.791724 4.827315 1.343232 8.899646 23 C 8.434741 7.926664 6.787983 2.307242 7.760716 24 C 8.829028 7.963806 6.973689 1.336547 6.852458 25 C 10.250040 9.265614 8.334836 2.434382 5.383734 26 C 11.237487 10.408232 9.392687 3.708239 4.822728 27 C 12.558827 11.631158 10.664430 4.851834 3.496039 28 C 12.970541 11.830143 10.985884 5.054393 2.592676 29 C 12.133045 10.844874 10.103598 4.217413 3.519125 30 C 10.762940 9.526930 8.754930 2.833591 4.838058 31 C 14.374949 13.179939 12.368161 6.452630 1.162918 32 H 2.152218 2.100297 3.124875 8.876685 16.351394 33 H 2.153365 3.231764 2.130573 6.575956 14.020835 34 H 3.952604 4.094990 3.568263 5.832407 13.216681 35 H 6.184574 5.284816 5.830846 7.923123 14.601992 36 H 6.193657 4.692052 4.156026 2.550705 9.729468 37 H 9.169367 8.833235 7.639828 3.342948 7.686329 38 H 11.075430 10.449804 9.342636 4.062228 5.619713 39 H 13.353854 12.524688 11.507834 5.814613 3.468560 40 H 12.639075 11.207789 10.575605 4.861118 3.508717 41 H 10.175042 8.803054 8.140186 2.478457 5.661997 42 H 4.212595 2.500418 2.051535 4.728595 11.927061 43 H 4.004898 3.240761 2.081341 4.577729 11.837775 11 12 13 14 15 11 C 0.000000 12 C 2.090473 0.000000 13 C 3.463611 2.511610 0.000000 14 C 4.251520 3.194145 1.549786 0.000000 15 C 3.969923 3.585010 2.535743 1.560404 0.000000 16 C 4.041862 3.684706 3.541964 2.555252 1.397181 17 C 4.421092 4.627651 4.669824 3.826141 2.395581 18 C 4.779149 5.392245 5.049855 4.356447 2.796988 19 C 4.690357 5.305570 4.398247 3.863986 2.431939 20 C 4.265078 4.456660 3.135034 2.585770 1.395008 21 C 5.599209 4.599730 2.495960 1.476483 2.444311 22 C 6.771351 5.487169 3.548311 2.561682 3.646858 23 C 8.780835 7.160528 5.584679 4.721024 5.884908 24 C 8.964720 7.583870 5.643781 4.781864 5.799889 25 C 10.322573 9.009625 6.964253 6.150782 7.076653 26 C 11.418515 9.961483 8.043904 7.275286 8.294717 27 C 12.684417 11.289061 9.287992 8.538337 9.492436 28 C 12.954706 11.741193 9.580523 8.827698 9.634819 29 C 12.006890 10.953388 8.700806 7.934315 8.615630 30 C 10.665624 9.582317 7.362523 6.560526 7.281132 31 C 14.326723 13.150470 10.954587 10.222956 10.989540 32 H 1.081702 3.134750 4.451715 5.205747 4.716183 33 H 3.150731 1.079686 2.837884 3.302429 3.993111 34 H 4.249826 3.470937 3.778840 2.778558 2.178189 35 H 5.520915 6.323377 6.120349 5.444016 3.883959 36 H 5.861225 5.205499 2.914298 2.195901 2.679258 37 H 9.621283 7.890124 6.495897 5.670544 6.852102 38 H 11.381593 9.779811 8.051959 7.311778 8.436453 39 H 13.546851 12.066541 10.148817 9.422753 10.430841 40 H 12.407026 11.507238 9.183143 8.437281 8.983134 41 H 9.971686 9.053309 6.767795 5.958315 6.532646 42 H 3.752649 3.336307 1.087643 2.183627 2.839016 43 H 4.128449 2.785945 1.092503 2.158418 3.473297 16 17 18 19 20 16 C 0.000000 17 C 1.388343 0.000000 18 C 2.435124 1.397381 0.000000 19 C 2.809595 2.401464 1.386452 0.000000 20 C 2.397691 2.725032 2.370669 1.370839 0.000000 21 C 3.573642 4.717817 5.023007 4.311154 3.017577 22 C 4.548013 5.741721 6.169096 5.558000 4.329137 23 C 6.517935 7.747563 8.352575 7.887996 6.708494 24 C 6.624313 7.748896 8.127205 7.494758 6.353652 25 C 7.935062 8.978352 9.241807 8.543574 7.473329 26 C 9.081640 10.172503 10.526027 9.881209 8.788857 27 C 10.309330 11.341495 11.608057 10.917205 9.878317 28 C 10.524246 11.449363 11.551799 10.778772 9.829847 29 C 9.560316 10.410090 10.401025 9.572471 8.679215 30 C 8.226814 9.128740 9.185552 8.380384 7.423689 31 C 11.886238 12.766557 12.809765 12.014484 11.115541 32 H 4.688850 4.775734 4.959848 4.953953 4.798256 33 H 4.021168 5.121144 6.045153 6.011099 5.068229 34 H 1.083594 2.135173 3.403769 3.891793 3.398376 35 H 3.399678 2.139009 1.090887 2.178600 3.379415 36 H 3.965416 4.890213 4.887233 3.939529 2.709805 37 H 7.383868 8.622511 9.305444 8.907962 7.740728 38 H 9.140124 10.303384 10.788384 10.222287 9.081037 39 H 11.206678 12.269461 12.593967 11.936136 10.878690 40 H 9.961663 10.707772 10.562212 9.679133 8.885617 41 H 7.531764 8.353824 8.299840 7.437785 6.535539 42 H 4.052611 4.997615 5.078910 4.172390 2.932068 43 H 4.394636 5.618721 6.096779 5.465895 4.170261 21 22 23 24 25 21 C 0.000000 22 C 1.380973 0.000000 23 C 3.789184 2.423466 0.000000 24 C 3.522744 2.222010 1.406782 0.000000 25 C 4.800156 3.603045 2.553173 1.468857 0.000000 26 C 6.009571 4.722079 3.019848 2.504852 1.401833 27 C 7.210672 5.981873 4.403802 3.774368 2.421323 28 C 7.409247 6.327974 5.212060 4.259807 2.791166 29 C 6.474351 5.551566 4.966427 3.754673 2.421935 30 C 5.108435 4.167297 3.790910 2.475800 1.402691 31 C 8.789514 7.742399 6.616571 5.689784 4.221170 32 H 6.515237 7.740107 9.810772 9.944123 11.279636 33 H 4.622390 5.263023 6.625402 7.227276 8.676219 34 H 3.890828 4.637694 6.313663 6.647310 8.020207 35 H 6.069115 7.182718 9.326636 9.071342 10.132505 36 H 1.084813 2.090370 4.457080 3.862485 4.919904 37 H 4.838290 3.488200 1.082419 2.239496 2.936470 38 H 6.184318 4.831372 2.717726 2.743343 2.167729 39 H 8.143570 6.870319 5.061302 4.652594 3.406431 40 H 6.963489 6.198745 5.912487 4.624941 3.407692 41 H 4.487184 3.783531 4.064033 2.666967 2.150966 42 H 2.683839 3.849594 6.024059 5.840302 7.034067 43 H 2.808660 3.493828 5.176727 5.380329 6.701242 26 27 28 29 30 26 C 0.000000 27 C 1.386967 0.000000 28 C 2.410284 1.401675 0.000000 29 C 2.795880 2.432973 1.402617 0.000000 30 C 2.421348 2.794519 2.409370 1.385806 0.000000 31 C 3.716801 2.450127 1.430004 2.450932 3.715935 32 H 12.410711 13.657773 13.874450 12.879273 11.553751 33 H 9.515286 10.872945 11.441718 10.762871 9.390964 34 H 9.054983 10.336331 10.688094 9.835615 8.482760 35 H 11.422749 12.463939 12.350662 11.173707 10.007164 36 H 6.236016 7.311088 7.307097 6.227485 4.929105 37 H 2.885784 4.215416 5.255314 5.293686 4.305367 38 H 1.084955 2.132221 3.387189 3.880689 3.411643 39 H 2.150148 1.084839 2.159143 3.414628 3.879327 40 H 3.880848 3.414434 2.159810 1.084997 2.150173 41 H 3.400449 3.879113 3.396928 2.147558 1.084668 42 H 8.190021 9.348373 9.499177 8.528392 7.245797 43 H 7.652479 8.917285 9.327004 8.571123 7.249125 31 32 33 34 35 31 C 0.000000 32 H 15.230939 0.000000 33 H 12.862942 4.167143 0.000000 34 H 12.076506 4.978508 3.553658 0.000000 35 H 13.569313 5.526774 7.000540 4.268480 0.000000 36 H 8.624771 6.676895 5.403170 4.520146 5.881378 37 H 6.586717 10.668598 7.249258 7.072205 10.267074 38 H 4.580240 12.408201 9.228891 8.988969 11.716631 39 H 2.672143 14.541444 11.585199 11.167789 13.457026 40 H 2.672621 13.225482 11.403211 10.335896 11.272686 41 H 4.595453 10.810603 8.971678 7.900822 9.098529 42 H 10.823872 4.596527 3.830107 4.518783 6.113109 43 H 10.704918 5.157755 2.775097 4.434119 7.174334 36 37 38 39 40 36 H 0.000000 37 H 5.536954 0.000000 38 H 6.580724 2.228535 0.000000 39 H 8.308044 4.663892 2.457050 0.000000 40 H 6.562249 6.317517 4.965617 4.308303 0.000000 41 H 4.134843 4.787546 4.305300 4.963937 2.482861 42 H 2.682489 6.996407 8.322549 10.256893 8.904367 43 H 3.382171 5.998853 7.559112 9.709403 9.142996 41 42 43 41 H 0.000000 42 H 6.559278 0.000000 43 H 6.790769 1.784441 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3384100 0.0578781 0.0549966 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2814.8550609349 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2814.8103337209 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-19779.chk" B after Tr= 0.009202 -0.003504 0.000336 Rot= 1.000000 -0.000024 -0.000035 -0.000347 Ang= -0.04 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36268587. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1974. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 3044 2893. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1974. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2307 24. Error on total polarization charges = 0.01016 SCF Done: E(RAPFD) = -1753.59180276 A.U. after 10 cycles NFock= 10 Conv=0.93D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000514526 -0.000274374 -0.000233379 2 9 0.000058799 0.000079681 0.000206987 3 9 -0.000104567 0.000098958 0.000036562 4 8 -0.000149159 -0.000700146 0.000576069 5 1 0.000192021 0.000008298 0.000061249 6 7 0.000079935 -0.000721648 0.000147432 7 7 0.000141863 0.000887713 0.000306265 8 7 0.000010203 0.000147146 -0.000582438 9 7 0.000068831 0.000034703 -0.000077228 10 7 -0.000119590 0.001077173 -0.000311764 11 6 -0.000309021 -0.000485653 0.001229985 12 6 -0.000001880 -0.000014789 -0.000875955 13 6 0.000250651 0.000048749 -0.000084222 14 6 0.000159557 0.000730798 -0.000482029 15 6 -0.000164106 -0.000434286 -0.000091870 16 6 -0.000019688 0.000218534 0.000006738 17 6 -0.000051683 -0.000370983 -0.000224511 18 6 0.000054031 0.000547972 -0.000003604 19 6 0.000146708 -0.000656415 0.000127042 20 6 -0.000337981 0.000646491 -0.000041586 21 6 -0.000042176 0.000005947 0.000164015 22 6 -0.000333891 0.000264926 0.000008949 23 6 -0.000511558 0.000124434 -0.000053053 24 6 0.000426895 -0.000129113 -0.000117940 25 6 0.000051429 -0.000011092 0.000017061 26 6 -0.000072360 0.000041356 0.000155563 27 6 0.000032164 -0.000227553 0.000176765 28 6 -0.000161187 0.001388295 -0.000430556 29 6 0.000098196 -0.000185757 -0.000278530 30 6 -0.000078795 0.000262828 0.000063324 31 6 0.000254093 -0.002330553 0.000699712 32 1 -0.000034065 -0.000036884 0.000157905 33 1 0.000031757 0.000020313 -0.000097706 34 1 -0.000014536 0.000065945 -0.000162429 35 1 0.000030205 -0.000028319 0.000045538 36 1 -0.000012767 0.000028907 0.000005685 37 1 -0.000042204 0.000026583 -0.000010803 38 1 -0.000025701 0.000038716 0.000053392 39 1 0.000002105 -0.000000545 -0.000010088 40 1 0.000007724 0.000003316 -0.000028794 41 1 0.000002619 -0.000032840 0.000016399 42 1 -0.000009558 -0.000147485 0.000050500 43 1 -0.000017841 -0.000009348 -0.000114649 ------------------------------------------------------------------- Cartesian Forces: Max 0.002330553 RMS 0.000383408 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002473404 RMS 0.000268619 Search for a local minimum. Step number 6 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 DE= -2.14D-05 DEPred=-8.25D-05 R= 2.60D-01 Trust test= 2.60D-01 RLast= 6.10D-02 DXMaxT set to 3.93D-01 ITU= 0 1 0 -1 1 0 Eigenvalues --- 0.00251 0.00870 0.01135 0.01161 0.01212 Eigenvalues --- 0.01311 0.01428 0.01575 0.01684 0.01710 Eigenvalues --- 0.01777 0.01793 0.01826 0.02010 0.02020 Eigenvalues --- 0.02062 0.02065 0.02105 0.02124 0.02130 Eigenvalues --- 0.02133 0.02166 0.02166 0.02181 0.02186 Eigenvalues --- 0.02197 0.02200 0.02242 0.02263 0.02266 Eigenvalues --- 0.02341 0.02441 0.02495 0.02517 0.02675 Eigenvalues --- 0.02980 0.04505 0.05490 0.06668 0.06895 Eigenvalues --- 0.07124 0.07826 0.09172 0.11993 0.12699 Eigenvalues --- 0.15386 0.15989 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16002 0.16003 0.16016 0.16035 Eigenvalues --- 0.16180 0.17218 0.18777 0.21185 0.22045 Eigenvalues --- 0.22104 0.22993 0.23402 0.23464 0.23622 Eigenvalues --- 0.23735 0.23994 0.24317 0.24877 0.24944 Eigenvalues --- 0.24966 0.24996 0.24998 0.25487 0.25804 Eigenvalues --- 0.26924 0.27346 0.27920 0.31501 0.33653 Eigenvalues --- 0.34347 0.34391 0.34891 0.34998 0.35226 Eigenvalues --- 0.35279 0.35308 0.35357 0.35378 0.35533 Eigenvalues --- 0.35730 0.35778 0.35881 0.35956 0.37129 Eigenvalues --- 0.40224 0.40984 0.41542 0.42307 0.42570 Eigenvalues --- 0.43334 0.43568 0.44290 0.45319 0.45433 Eigenvalues --- 0.45871 0.46517 0.46609 0.46685 0.47925 Eigenvalues --- 0.48376 0.49279 0.50991 0.51631 0.52157 Eigenvalues --- 0.53324 0.53877 0.54186 0.55696 0.56490 Eigenvalues --- 0.59635 0.64305 1.26128 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 RFO step: Lambda=-1.08304599D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.66192 0.25815 0.07992 Iteration 1 RMS(Cart)= 0.00824005 RMS(Int)= 0.00007069 Iteration 2 RMS(Cart)= 0.00007652 RMS(Int)= 0.00000096 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000096 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35695 0.00015 -0.00077 0.00164 0.00087 3.35782 R2 3.18040 0.00008 -0.00090 0.00159 0.00069 3.18109 R3 2.55339 -0.00021 0.00064 -0.00130 -0.00065 2.55273 R4 2.60134 0.00000 -0.00018 0.00070 0.00052 2.60186 R5 1.82777 -0.00019 -0.00049 0.00080 0.00031 1.82807 R6 2.66318 0.00063 -0.00049 0.00151 0.00102 2.66420 R7 2.56851 0.00018 0.00017 -0.00021 -0.00005 2.56846 R8 2.49694 -0.00097 -0.00000 -0.00049 -0.00050 2.49645 R9 2.55441 -0.00054 -0.00044 0.00055 0.00011 2.55452 R10 2.49532 -0.00016 -0.00002 -0.00005 -0.00007 2.49525 R11 2.54309 0.00044 -0.00016 0.00057 0.00041 2.54350 R12 2.71988 -0.00025 0.00028 -0.00078 -0.00049 2.71939 R13 2.53834 -0.00018 0.00018 -0.00042 -0.00024 2.53810 R14 2.52571 -0.00003 0.00026 -0.00071 -0.00046 2.52525 R15 2.19760 0.00008 0.00011 -0.00018 -0.00007 2.19753 R16 2.04412 -0.00016 -0.00016 0.00016 -0.00000 2.04412 R17 2.04031 -0.00007 -0.00017 0.00025 0.00008 2.04039 R18 2.92867 0.00007 0.00001 0.00010 0.00011 2.92878 R19 2.05535 -0.00013 -0.00020 0.00026 0.00006 2.05541 R20 2.06453 -0.00007 -0.00016 0.00020 0.00004 2.06457 R21 2.94874 0.00037 0.00148 -0.00225 -0.00077 2.94797 R22 2.79015 -0.00014 -0.00060 0.00115 0.00054 2.79069 R23 2.64029 0.00009 -0.00004 0.00014 0.00010 2.64039 R24 2.63618 0.00039 0.00023 0.00011 0.00033 2.63652 R25 2.62359 -0.00000 -0.00014 0.00027 0.00012 2.62371 R26 2.04770 -0.00006 -0.00015 0.00024 0.00009 2.04779 R27 2.64067 0.00019 0.00002 0.00007 0.00008 2.64075 R28 2.62001 -0.00028 0.00067 -0.00135 -0.00068 2.61933 R29 2.06148 -0.00006 0.00001 -0.00006 -0.00005 2.06142 R30 2.59051 -0.00045 0.00044 -0.00112 -0.00067 2.58984 R31 2.60966 -0.00037 0.00018 -0.00088 -0.00070 2.60896 R32 2.05000 0.00003 -0.00001 -0.00006 -0.00007 2.04993 R33 2.65843 -0.00005 0.00029 -0.00040 -0.00011 2.65832 R34 2.04548 -0.00002 0.00000 -0.00004 -0.00003 2.04544 R35 2.77574 0.00012 0.00006 -0.00001 0.00006 2.77579 R36 2.64908 0.00013 0.00014 -0.00017 -0.00003 2.64905 R37 2.65070 0.00011 -0.00006 0.00026 0.00020 2.65091 R38 2.62099 -0.00015 0.00010 -0.00035 -0.00025 2.62074 R39 2.05027 -0.00005 -0.00021 0.00034 0.00013 2.05040 R40 2.64878 0.00004 -0.00001 0.00009 0.00008 2.64886 R41 2.05005 -0.00001 -0.00013 0.00024 0.00011 2.05015 R42 2.65056 0.00013 0.00009 -0.00006 0.00003 2.65059 R43 2.70232 -0.00011 -0.00011 0.00009 -0.00002 2.70230 R44 2.61879 -0.00014 0.00005 -0.00024 -0.00020 2.61860 R45 2.05035 -0.00000 -0.00014 0.00027 0.00013 2.05047 R46 2.04973 -0.00003 -0.00008 0.00010 0.00002 2.04975 A1 1.55157 -0.00023 0.00018 -0.00077 -0.00059 1.55098 A2 1.90441 0.00004 0.00122 -0.00215 -0.00093 1.90348 A3 1.78877 -0.00062 -0.00128 0.00162 0.00034 1.78911 A4 1.78692 -0.00096 -0.00145 0.00152 0.00007 1.78699 A5 1.91600 0.00049 0.00088 -0.00099 -0.00011 1.91589 A6 2.11232 -0.00047 0.00005 -0.00080 -0.00075 2.11157 A7 2.24739 -0.00003 -0.00087 0.00176 0.00089 2.24827 A8 1.95526 -0.00018 -0.00013 -0.00018 -0.00032 1.95495 A9 2.00851 0.00099 0.00162 -0.00178 -0.00016 2.00835 A10 2.15205 -0.00045 -0.00077 0.00092 0.00015 2.15220 A11 2.12259 -0.00054 -0.00085 0.00084 -0.00001 2.12258 A12 1.92447 0.00011 0.00022 -0.00037 -0.00015 1.92432 A13 2.22019 -0.00013 -0.00005 -0.00010 -0.00014 2.22004 A14 2.13853 0.00002 -0.00018 0.00047 0.00029 2.13882 A15 1.92936 -0.00008 0.00003 -0.00031 -0.00028 1.92909 A16 1.88051 0.00007 0.00006 0.00018 0.00024 1.88075 A17 1.91689 -0.00004 -0.00032 0.00037 0.00006 1.91695 A18 1.92947 0.00005 0.00071 -0.00127 -0.00057 1.92891 A19 1.89022 0.00002 -0.00008 0.00023 0.00015 1.89037 A20 1.91757 -0.00002 -0.00042 0.00082 0.00040 1.91797 A21 1.82906 -0.00023 -0.00043 0.00028 -0.00015 1.82891 A22 1.95571 0.00034 0.00066 -0.00032 0.00035 1.95606 A23 1.96353 -0.00025 0.00041 -0.00312 -0.00271 1.96082 A24 1.90649 0.00022 0.00026 0.00051 0.00077 1.90726 A25 1.93917 0.00013 -0.00073 0.00135 0.00062 1.93979 A26 1.87036 -0.00017 -0.00019 0.00137 0.00118 1.87154 A27 2.08441 0.00039 -0.00077 0.00140 0.00063 2.08504 A28 2.12883 -0.00017 0.00112 -0.00150 -0.00039 2.12845 A29 2.06551 -0.00022 -0.00022 -0.00014 -0.00036 2.06515 A30 2.07058 0.00011 0.00020 -0.00016 0.00004 2.07062 A31 2.13463 0.00009 -0.00032 0.00072 0.00040 2.13503 A32 2.07641 -0.00020 0.00024 -0.00084 -0.00059 2.07582 A33 2.06516 -0.00003 -0.00018 0.00019 0.00001 2.06518 A34 2.08994 0.00006 0.00045 -0.00083 -0.00038 2.08956 A35 2.12733 -0.00004 -0.00032 0.00073 0.00041 2.12774 A36 2.08095 -0.00016 0.00085 -0.00173 -0.00088 2.08007 A37 2.05999 0.00008 -0.00060 0.00120 0.00061 2.06059 A38 2.14145 0.00008 -0.00025 0.00053 0.00028 2.14173 A39 2.06967 0.00034 -0.00127 0.00239 0.00112 2.07079 A40 2.04567 0.00014 0.00021 -0.00004 0.00017 2.04585 A41 2.08793 -0.00011 -0.00099 0.00104 0.00005 2.08798 A42 2.14863 -0.00003 0.00072 -0.00094 -0.00022 2.14841 A43 2.22302 -0.00073 0.00015 -0.00220 -0.00205 2.22097 A44 2.04584 0.00037 -0.00002 0.00113 0.00111 2.04694 A45 2.01432 0.00036 -0.00013 0.00107 0.00094 2.01526 A46 1.96826 0.00025 0.00009 0.00037 0.00047 1.96873 A47 2.19563 -0.00050 0.00004 -0.00112 -0.00108 2.19454 A48 2.11782 0.00025 -0.00015 0.00069 0.00054 2.11836 A49 1.95159 0.00009 0.00020 -0.00015 0.00005 1.95164 A50 2.10167 -0.00003 -0.00050 0.00094 0.00043 2.10211 A51 2.22974 -0.00006 0.00031 -0.00072 -0.00041 2.22933 A52 1.99797 0.00007 -0.00037 0.00081 0.00044 1.99841 A53 2.10003 -0.00002 0.00031 -0.00059 -0.00028 2.09975 A54 2.18512 -0.00005 0.00004 -0.00023 -0.00018 2.18494 A55 2.12054 -0.00000 -0.00025 0.00043 0.00018 2.12072 A56 2.07881 0.00001 0.00005 -0.00009 -0.00004 2.07878 A57 2.08383 -0.00001 0.00020 -0.00034 -0.00014 2.08369 A58 2.10324 0.00008 -0.00008 0.00023 0.00015 2.10338 A59 2.10806 0.00001 0.00022 -0.00030 -0.00009 2.10798 A60 2.07181 -0.00009 -0.00014 0.00007 -0.00006 2.07175 A61 2.08759 -0.00008 -0.00026 0.00035 0.00009 2.08768 A62 2.10130 0.00003 -0.00012 0.00024 0.00012 2.10142 A63 2.09430 0.00005 0.00038 -0.00059 -0.00021 2.09408 A64 2.10067 0.00004 0.00042 -0.00070 -0.00028 2.10039 A65 2.09126 -0.00055 -0.00035 -0.00005 -0.00040 2.09086 A66 2.09125 0.00052 -0.00007 0.00075 0.00068 2.09193 A67 2.08655 0.00004 -0.00028 0.00055 0.00027 2.08682 A68 2.09379 0.00001 0.00039 -0.00067 -0.00027 2.09351 A69 2.10285 -0.00005 -0.00011 0.00012 0.00000 2.10285 A70 2.10450 -0.00007 -0.00001 -0.00008 -0.00009 2.10440 A71 2.07971 0.00002 0.00035 -0.00061 -0.00026 2.07946 A72 2.09897 0.00005 -0.00034 0.00069 0.00035 2.09933 A73 3.11386 0.00247 0.01469 0.01776 0.03245 3.14630 A74 3.14051 0.00006 0.00089 -0.00104 -0.00015 3.14036 D1 -0.01299 0.00024 0.00059 0.00595 0.00654 -0.00645 D2 3.07052 0.00016 0.00027 0.00473 0.00501 3.07552 D3 0.00739 -0.00027 -0.00081 -0.00612 -0.00693 0.00046 D4 3.13013 -0.00007 0.00022 -0.00260 -0.00237 3.12776 D5 -2.88517 -0.00017 -0.00283 0.00421 0.00137 -2.88380 D6 -0.81981 0.00012 -0.00244 0.00482 0.00238 -0.81744 D7 1.28904 -0.00004 -0.00191 0.00412 0.00221 1.29125 D8 0.00221 0.00008 -0.00031 0.00245 0.00214 0.00435 D9 3.13514 0.00002 0.00037 -0.00064 -0.00027 3.13487 D10 -0.00979 -0.00005 0.00022 -0.00158 -0.00136 -0.01115 D11 3.13047 -0.00001 0.00087 -0.00192 -0.00105 3.12942 D12 -0.01187 0.00003 -0.00012 0.00110 0.00098 -0.01089 D13 -3.03338 0.00002 -0.00053 0.00122 0.00069 -3.03269 D14 0.00598 -0.00007 0.00027 -0.00223 -0.00196 0.00401 D15 -3.12711 -0.00001 -0.00040 0.00080 0.00040 -3.12671 D16 0.01433 0.00003 -0.00005 0.00033 0.00028 0.01460 D17 -3.12600 -0.00001 -0.00068 0.00065 -0.00002 -3.12602 D18 3.02388 0.00001 0.00049 -0.00005 0.00044 3.02432 D19 -0.11645 -0.00003 -0.00013 0.00027 0.00015 -0.11631 D20 1.75666 0.00008 0.00137 -0.00168 -0.00031 1.75635 D21 -0.35344 0.00002 0.00044 -0.00005 0.00040 -0.35304 D22 -2.44177 0.00002 0.00109 -0.00135 -0.00026 -2.44203 D23 -1.23985 0.00003 0.00072 -0.00128 -0.00056 -1.24041 D24 2.93324 -0.00002 -0.00020 0.00035 0.00015 2.93339 D25 0.84491 -0.00002 0.00045 -0.00095 -0.00051 0.84440 D26 0.01507 -0.00013 -0.00018 -0.00403 -0.00421 0.01086 D27 -3.07137 -0.00004 0.00012 -0.00280 -0.00269 -3.07406 D28 -0.00952 -0.00007 -0.00046 -0.00071 -0.00117 -0.01069 D29 -3.13945 0.00001 0.00031 0.00033 0.00064 -3.13882 D30 1.20284 0.00021 0.00019 0.00544 0.00563 1.20847 D31 -0.89559 -0.00016 -0.00048 0.00540 0.00492 -0.89067 D32 -2.95534 -0.00016 0.00002 0.00260 0.00262 -2.95272 D33 -2.99964 0.00028 0.00074 0.00465 0.00539 -2.99424 D34 1.18512 -0.00010 0.00007 0.00461 0.00468 1.18980 D35 -0.87462 -0.00010 0.00058 0.00180 0.00238 -0.87225 D36 -0.89795 0.00030 0.00060 0.00503 0.00564 -0.89231 D37 -2.99638 -0.00008 -0.00007 0.00499 0.00492 -2.99145 D38 1.22706 -0.00008 0.00044 0.00218 0.00262 1.22968 D39 -0.06830 -0.00026 0.00134 -0.01093 -0.00959 -0.07789 D40 -3.10706 -0.00030 -0.00015 -0.00811 -0.00826 -3.11532 D41 1.95054 -0.00021 0.00135 -0.01045 -0.00910 1.94144 D42 -1.08822 -0.00026 -0.00013 -0.00763 -0.00777 -1.09599 D43 -2.23024 -0.00004 0.00052 -0.00775 -0.00723 -2.23747 D44 1.01419 -0.00008 -0.00097 -0.00493 -0.00590 1.00829 D45 0.13890 -0.00020 -0.00099 0.00022 -0.00077 0.13813 D46 -3.00867 -0.00019 -0.00104 0.00018 -0.00085 -3.00952 D47 -1.90565 0.00017 -0.00023 0.00099 0.00076 -1.90489 D48 1.22997 0.00018 -0.00028 0.00096 0.00067 1.23064 D49 2.29604 -0.00006 -0.00002 -0.00124 -0.00126 2.29478 D50 -0.85153 -0.00005 -0.00007 -0.00127 -0.00134 -0.85287 D51 -3.06793 0.00002 -0.00162 0.00321 0.00158 -3.06635 D52 0.01273 -0.00004 0.00105 -0.00226 -0.00121 0.01152 D53 -0.02544 0.00006 -0.00012 0.00040 0.00029 -0.02515 D54 3.05522 0.00000 0.00256 -0.00506 -0.00250 3.05272 D55 0.01682 -0.00005 0.00318 -0.00556 -0.00238 0.01444 D56 3.11142 -0.00000 0.00173 -0.00414 -0.00241 3.10901 D57 -3.02301 -0.00012 0.00174 -0.00285 -0.00111 -3.02412 D58 0.07159 -0.00008 0.00029 -0.00143 -0.00114 0.07045 D59 3.13439 0.00003 0.00088 -0.00130 -0.00042 3.13398 D60 -0.04884 -0.00000 -0.00033 0.00114 0.00081 -0.04803 D61 0.05167 0.00007 -0.00169 0.00392 0.00224 0.05391 D62 -3.13157 0.00004 -0.00290 0.00637 0.00347 -3.12810 D63 -3.10362 -0.00006 -0.00054 0.00063 0.00009 -3.10353 D64 0.07982 -0.00002 -0.00057 0.00045 -0.00012 0.07970 D65 0.08019 -0.00003 0.00070 -0.00187 -0.00117 0.07903 D66 -3.01956 0.00001 0.00068 -0.00205 -0.00137 -3.02093 D67 -0.03474 0.00001 -0.00055 0.00090 0.00035 -0.03439 D68 3.06296 -0.00003 -0.00053 0.00110 0.00057 3.06353 D69 3.05267 0.00009 -0.00140 0.00218 0.00078 3.05345 D70 -0.04084 0.00004 0.00005 0.00076 0.00081 -0.04003 D71 0.07010 0.00000 0.00136 -0.00276 -0.00140 0.06870 D72 -3.13421 -0.00008 0.00103 -0.00409 -0.00306 -3.13727 D73 -3.06561 -0.00000 0.00141 -0.00272 -0.00131 -3.06692 D74 0.01327 -0.00009 0.00108 -0.00406 -0.00298 0.01029 D75 -0.00058 0.00026 0.00092 0.00536 0.00628 0.00570 D76 3.12870 0.00017 0.00011 0.00426 0.00437 3.13307 D77 -3.12161 0.00005 -0.00020 0.00150 0.00130 -3.12031 D78 0.00767 -0.00005 -0.00101 0.00040 -0.00061 0.00706 D79 -2.97460 -0.00006 -0.00008 -0.00175 -0.00183 -2.97643 D80 0.16402 -0.00005 -0.00005 -0.00156 -0.00160 0.16242 D81 0.17998 0.00003 0.00077 -0.00059 0.00018 0.18017 D82 -2.96459 0.00004 0.00081 -0.00040 0.00041 -2.96418 D83 -3.13992 0.00000 -0.00013 0.00031 0.00018 -3.13974 D84 0.01461 0.00000 -0.00031 0.00064 0.00033 0.01494 D85 0.00466 -0.00001 -0.00017 0.00012 -0.00005 0.00461 D86 -3.12400 -0.00001 -0.00035 0.00045 0.00010 -3.12390 D87 3.13993 -0.00001 0.00011 -0.00031 -0.00021 3.13973 D88 0.00100 -0.00001 0.00031 -0.00070 -0.00039 0.00061 D89 -0.00457 0.00001 0.00014 -0.00013 0.00002 -0.00456 D90 3.13968 0.00001 0.00034 -0.00051 -0.00017 3.13951 D91 -0.00161 0.00001 0.00008 -0.00000 0.00008 -0.00153 D92 -3.13883 -0.00000 -0.00001 0.00001 0.00001 -3.13883 D93 3.12731 0.00001 0.00026 -0.00033 -0.00007 3.12724 D94 -0.00991 0.00000 0.00017 -0.00031 -0.00014 -0.01005 D95 -0.00158 -0.00000 0.00003 -0.00010 -0.00008 -0.00165 D96 -3.14130 -0.00001 -0.00006 -0.00008 -0.00014 -3.14144 D97 3.13566 0.00000 0.00011 -0.00012 -0.00001 3.13566 D98 -0.00406 -0.00000 0.00003 -0.00010 -0.00007 -0.00413 D99 0.00166 0.00000 -0.00005 0.00010 0.00005 0.00171 D100 3.14139 -0.00000 -0.00011 0.00017 0.00006 3.14145 D101 3.14139 0.00001 0.00003 0.00007 0.00011 3.14150 D102 -0.00207 0.00001 -0.00003 0.00015 0.00012 -0.00195 D103 0.00144 -0.00000 -0.00003 0.00002 -0.00002 0.00142 D104 3.14034 -0.00000 -0.00024 0.00041 0.00017 3.14051 D105 -3.13828 0.00000 0.00003 -0.00005 -0.00003 -3.13831 D106 0.00062 0.00000 -0.00017 0.00033 0.00016 0.00078 Item Value Threshold Converged? Maximum Force 0.002473 0.000002 NO RMS Force 0.000269 0.000001 NO Maximum Displacement 0.048769 0.000006 NO RMS Displacement 0.008240 0.000004 NO Predicted change in Energy=-5.417524D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177842 5.336230 7.759778 2 9 0 -0.091307 7.418036 1.263795 3 9 0 2.973300 10.131433 4.857718 4 8 0 2.669293 5.906465 5.074649 5 1 0 1.719729 5.731974 5.013845 6 7 0 4.857325 6.188114 1.568409 7 7 0 4.828256 8.201889 2.595872 8 7 0 4.675110 7.205860 3.496879 9 7 0 1.861764 7.718261 8.778055 10 7 0 -0.054999 9.151822 15.988664 11 6 0 4.935981 7.540518 1.458101 12 6 0 4.684126 6.016530 2.866780 13 6 0 4.386263 7.493311 4.877014 14 6 0 2.876679 7.297800 5.168480 15 6 0 2.041927 8.087427 4.113365 16 6 0 1.290096 7.386133 3.167215 17 6 0 0.626410 8.102950 2.180620 18 6 0 0.644617 9.499769 2.143724 19 6 0 1.420976 10.189964 3.061408 20 6 0 2.115029 9.476346 4.003354 21 6 0 2.517558 7.830610 6.498140 22 6 0 2.173845 7.107843 7.623099 23 6 0 1.765665 5.494074 9.384244 24 6 0 1.640444 6.842978 9.763249 25 6 0 1.281341 7.314779 11.107153 26 6 0 1.234837 6.440904 12.202267 27 6 0 0.891046 6.908174 13.461942 28 6 0 0.590005 8.265706 13.638827 29 6 0 0.637142 9.149583 12.550747 30 6 0 0.981787 8.672091 11.296398 31 6 0 0.235212 8.751748 14.936045 32 1 0 5.086174 8.052052 0.516904 33 1 0 4.562201 5.080517 3.391017 34 1 0 1.254399 6.303362 3.142360 35 1 0 0.010332 10.002122 1.412083 36 1 0 2.525509 8.908421 6.620625 37 1 0 1.616440 4.616449 9.999953 38 1 0 1.478154 5.390063 12.084775 39 1 0 0.858120 6.230741 14.308700 40 1 0 0.402751 10.199175 12.694903 41 1 0 1.020883 9.345141 10.446689 42 1 0 4.681797 8.522024 5.070522 43 1 0 4.950944 6.816611 5.522630 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.188932 0.000000 3 F 5.661155 5.447074 0.000000 4 O 2.788658 4.942506 4.241442 0.000000 5 H 2.811873 4.492830 4.577231 0.967375 0.000000 6 N 6.799882 5.108274 5.469814 4.142527 4.682264 7 N 6.473224 5.156642 3.504276 4.009293 4.648656 8 N 5.282440 5.267866 3.647878 2.863754 3.634253 9 N 2.609763 7.769731 4.735816 4.201181 4.258496 10 N 9.341247 14.826635 11.577055 11.707683 11.631496 11 C 7.223390 5.032533 4.703440 4.570276 5.124297 12 C 5.539467 5.228627 4.880900 2.991045 3.671308 13 C 4.223796 5.754098 2.992745 2.346300 3.198660 14 C 3.324297 4.906115 2.852260 1.409832 1.953011 15 C 4.569890 3.621991 2.366321 2.464600 2.542210 16 C 5.107038 2.352084 3.636983 2.780271 2.516122 17 C 6.417842 1.350849 4.097498 4.168132 3.852796 18 C 7.157228 2.376862 3.631464 5.059790 4.856927 19 C 6.797519 3.633455 2.374840 4.894875 4.875955 20 C 5.590638 4.075505 1.376846 3.768148 3.898420 21 C 2.815861 5.862999 2.862249 2.398268 2.691456 22 C 1.776882 6.757801 4.174752 2.860660 2.984534 23 C 1.683358 8.549366 6.591883 4.422581 4.377111 24 C 2.563782 8.693122 6.054310 4.890660 4.878264 25 C 3.990399 9.939140 7.060574 6.348296 6.310773 26 C 4.673892 11.061808 8.401468 7.290146 7.239552 27 C 6.053224 12.248256 9.421139 8.632049 8.569744 28 C 6.757682 12.422727 9.288106 9.123300 9.060154 29 C 6.314174 11.442210 8.099652 8.398780 8.346074 30 C 5.006615 10.167463 6.895826 7.014737 6.975624 31 C 8.181587 13.741026 10.534388 10.548342 10.477255 32 H 8.263976 5.269358 5.256493 5.587297 6.077679 33 H 4.983637 5.625319 5.494322 2.664565 3.337306 34 H 4.807145 2.565624 4.533343 2.427590 2.011335 35 H 8.170794 2.590332 4.546240 6.104004 5.841993 36 H 3.765513 6.145291 2.191830 3.379712 3.649772 37 H 2.419016 9.331974 7.661507 5.199159 5.110415 38 H 4.381559 11.120678 8.771910 7.129331 7.083313 39 H 6.740192 13.133187 10.440807 9.415583 9.348020 40 H 7.152247 11.774933 8.248259 9.035090 8.982704 41 H 4.962802 9.448610 5.972168 6.587910 6.561947 42 H 4.863248 6.204231 2.356787 3.300203 4.069574 43 H 3.858297 6.627494 3.916788 2.496995 3.446164 6 7 8 9 10 6 N 0.000000 7 N 2.260932 0.000000 8 N 2.188151 1.351792 0.000000 9 N 7.955736 6.874108 6.005688 0.000000 10 N 15.519609 14.286898 13.498348 7.597498 0.000000 11 C 1.359173 1.320431 2.082466 7.941293 15.448089 12 C 1.321063 2.206799 1.345961 6.767923 14.299413 13 C 3.587799 2.429208 1.439039 4.652077 12.080738 14 C 4.256157 3.353259 2.457043 3.773045 11.362593 15 C 4.243897 3.174826 2.844446 4.682742 12.105898 16 C 4.088588 3.675658 3.405803 5.649658 13.012168 17 C 4.684234 4.223474 4.350779 6.723112 13.864579 18 C 5.389338 4.403608 4.830934 6.976358 13.866972 19 C 5.482002 3.972244 4.436654 6.243690 13.052593 20 C 4.925608 3.311623 3.459139 5.094387 12.184499 21 C 5.698645 4.550261 3.748722 2.375015 9.921376 22 C 6.686272 5.789287 4.826140 1.343104 8.895408 23 C 8.433702 7.924249 6.786468 2.307316 7.766100 24 C 8.827942 7.961161 6.971963 1.336305 6.852816 25 C 10.249130 9.263340 8.333415 2.434006 5.384208 26 C 11.236781 10.406563 9.391721 3.708087 4.832138 27 C 12.558104 11.629566 10.663501 4.851529 3.509029 28 C 12.970019 11.828512 10.985011 5.054124 2.592869 29 C 12.132271 10.842652 10.102266 4.216822 3.506899 30 C 10.762143 9.524473 8.753455 2.833056 4.829330 31 C 14.374624 13.178705 12.367578 6.452488 1.162880 32 H 2.152278 2.100257 3.124942 8.874393 16.340640 33 H 2.153084 3.232028 2.130971 6.578011 14.021226 34 H 3.933406 4.083565 3.555482 5.842250 13.223304 35 H 6.169638 5.277744 5.824569 7.931038 14.601507 36 H 6.193732 4.690466 4.156595 2.551772 9.720002 37 H 9.168664 8.831283 7.638748 3.342821 7.695972 38 H 11.074730 10.448389 9.341820 4.062273 5.633981 39 H 13.353294 12.523488 11.507204 5.814469 3.491243 40 H 12.638461 11.205564 10.574338 4.860592 3.486452 41 H 10.173935 8.799912 8.138167 2.477531 5.648751 42 H 4.212213 2.499566 2.051508 4.726989 11.918042 43 H 4.004951 3.240365 2.081170 4.577532 11.834296 11 12 13 14 15 11 C 0.000000 12 C 2.090538 0.000000 13 C 3.463147 2.512100 0.000000 14 C 4.250477 3.194737 1.549845 0.000000 15 C 3.965487 3.581035 2.536148 1.559997 0.000000 16 C 4.029563 3.672263 3.538523 2.555408 1.397234 17 C 4.405765 4.614004 4.666765 3.826132 2.395711 18 C 4.767028 5.382695 5.049422 4.356595 2.797619 19 C 4.684594 5.301282 4.400146 3.863087 2.431636 20 C 4.264213 4.456724 3.139142 2.585285 1.395186 21 C 5.597761 4.601270 2.496774 1.476771 2.445268 22 C 6.769328 5.487718 3.547444 2.560315 3.646261 23 C 8.778530 7.160147 5.583870 4.718097 5.880813 24 C 8.962288 7.583422 5.642494 4.779857 5.799227 25 C 10.320443 9.009336 6.963264 6.149245 7.077326 26 C 11.416861 9.961376 8.043530 7.273518 8.294141 27 C 12.682806 11.288930 9.287622 8.536747 9.492685 28 C 12.953127 11.741278 9.580059 8.826805 9.637131 29 C 12.004829 10.953233 8.699731 7.933630 8.619224 30 C 10.663405 9.582160 7.361282 6.559777 7.284346 31 C 14.325477 13.150719 10.954405 10.222359 10.992540 32 H 1.081700 3.134790 4.451137 5.204606 4.712029 33 H 3.150791 1.079727 2.839140 3.304044 3.989371 34 H 4.233359 3.452716 3.772741 2.779543 2.178517 35 H 5.506689 6.312324 6.119530 5.444247 3.884631 36 H 5.859453 5.207112 2.916353 2.196849 2.682207 37 H 9.619395 7.890062 6.495595 5.667536 6.846944 38 H 11.380125 9.779681 8.051867 7.309615 8.434275 39 H 13.545566 12.066554 10.148821 9.421083 10.430414 40 H 12.405013 11.507245 9.182018 8.437140 8.988280 41 H 9.968920 9.052846 6.765821 5.957774 6.537229 42 H 3.752006 3.336763 1.087675 2.183294 2.841468 43 H 4.128518 2.786550 1.092524 2.158597 3.473238 16 17 18 19 20 16 C 0.000000 17 C 1.388408 0.000000 18 C 2.435495 1.397425 0.000000 19 C 2.808877 2.400573 1.386090 0.000000 20 C 2.397631 2.724805 2.370841 1.370482 0.000000 21 C 3.577609 4.721397 5.025430 4.310472 3.015698 22 C 4.551193 5.745030 6.171175 5.556555 4.326179 23 C 6.515942 7.745730 8.350298 7.883428 6.703322 24 C 6.627626 7.753196 8.130644 7.494341 6.351083 25 C 7.940263 8.985162 9.247846 8.545185 7.472039 26 C 9.084530 10.176738 10.529924 9.881568 8.786969 27 C 10.313540 11.347500 11.613749 10.918886 9.877173 28 C 10.531782 11.459421 11.561284 10.783092 9.830244 29 C 9.570099 10.422816 10.412916 9.578327 8.680372 30 C 8.236041 9.140439 9.196205 8.385218 7.424255 31 C 11.894664 12.777904 12.820711 12.020045 11.116766 32 H 4.677371 4.760256 4.946701 4.947610 4.797045 33 H 4.009068 5.107898 6.035976 6.006862 5.068227 34 H 1.083644 2.134908 3.403840 3.891012 3.398503 35 H 3.400247 2.139405 1.090859 2.178410 3.379478 36 H 3.971102 4.895815 4.891840 3.940859 2.709454 37 H 7.379970 8.618458 9.301161 8.902004 7.734752 38 H 9.140161 10.304248 10.789299 10.220737 9.078144 39 H 11.209560 12.273923 12.598364 11.937078 10.877221 40 H 9.973837 10.723541 10.577100 9.687161 8.888048 41 H 7.543270 8.368186 8.312924 7.444204 6.536891 42 H 4.051723 4.997331 5.081432 4.177501 2.939026 43 H 4.390232 5.614739 6.095966 5.467888 4.174303 21 22 23 24 25 21 C 0.000000 22 C 1.380602 0.000000 23 C 3.788712 2.423323 0.000000 24 C 3.522170 2.221466 1.406722 0.000000 25 C 4.799720 3.602501 2.553027 1.468887 0.000000 26 C 6.009469 4.721792 3.019854 2.504993 1.401818 27 C 7.210476 5.981432 4.403664 3.774411 2.421300 28 C 7.409060 6.327573 5.212062 4.260010 2.791341 29 C 6.473770 5.550844 4.966191 3.754622 2.421872 30 C 5.107833 4.166654 3.790856 2.475890 1.402799 31 C 8.789529 7.742086 6.616435 5.689982 4.221336 32 H 6.513218 7.737648 9.808096 9.941318 11.277131 33 H 4.625775 5.265436 6.626494 7.228297 8.677253 34 H 3.897347 4.644307 6.314860 6.654050 8.028799 35 H 6.072036 7.185705 9.325183 9.076311 10.140594 36 H 1.084777 2.090622 4.457882 3.863351 4.921034 37 H 4.837927 3.488148 1.082401 2.239204 2.935842 38 H 6.184426 4.831284 2.717784 2.743499 2.167720 39 H 8.143596 6.870058 5.061283 4.652740 3.406488 40 H 6.962928 6.198088 5.912357 4.624991 3.407729 41 H 4.486075 3.782523 4.063767 2.666789 2.150912 42 H 2.683297 3.847776 6.023330 5.838725 7.032884 43 H 2.810905 3.494147 5.177564 5.379865 6.700824 26 27 28 29 30 26 C 0.000000 27 C 1.386836 0.000000 28 C 2.410273 1.401716 0.000000 29 C 2.795643 2.432829 1.402633 0.000000 30 C 2.421327 2.794498 2.409484 1.385702 0.000000 31 C 3.716556 2.449869 1.429996 2.451421 3.716281 32 H 12.408718 13.655825 13.872492 12.876794 11.551101 33 H 9.516309 10.873879 11.442962 10.764016 9.392222 34 H 9.060972 10.343674 10.698973 9.848844 8.495501 35 H 11.428462 12.471859 12.363026 11.188813 10.020598 36 H 6.237724 7.312734 7.308517 6.228197 4.929684 37 H 2.885212 4.214685 5.254717 5.292909 4.304856 38 H 1.085023 2.132122 3.387212 3.880518 3.411689 39 H 2.150150 1.084895 2.159096 3.414508 3.879361 40 H 3.880677 3.414304 2.159713 1.085064 2.150135 41 H 3.400356 3.879100 3.397143 2.147687 1.084680 42 H 8.189895 9.348275 9.498648 8.526830 7.243903 43 H 7.652983 8.917614 9.326860 8.570068 7.247994 31 32 33 34 35 31 C 0.000000 32 H 15.229347 0.000000 33 H 12.864231 4.167144 0.000000 34 H 12.088190 4.963208 3.535355 0.000000 35 H 13.583502 5.510743 6.989842 4.268769 0.000000 36 H 8.626483 6.674262 5.406601 4.527734 5.886528 37 H 6.585855 10.666331 7.250579 7.071303 10.263360 38 H 4.579909 12.406435 9.229767 8.991717 11.718871 39 H 2.671526 14.539850 11.586157 11.173605 13.463461 40 H 2.673169 13.223019 11.404560 10.351509 11.291361 41 H 4.596054 10.807372 8.972762 7.915817 9.114655 42 H 10.823744 4.595631 3.831320 4.515233 6.115345 43 H 10.704917 5.157702 2.776494 4.426460 7.173125 36 37 38 39 40 36 H 0.000000 37 H 5.537805 0.000000 38 H 6.582760 2.228023 0.000000 39 H 8.310033 4.663292 2.457035 0.000000 40 H 6.562698 6.316853 4.965511 4.308151 0.000000 41 H 4.134415 4.786939 4.305237 4.963981 2.483129 42 H 2.683598 6.996372 8.322996 10.257408 8.902486 43 H 3.385852 6.000503 7.560229 9.710277 9.141624 41 42 43 41 H 0.000000 42 H 6.556141 0.000000 43 H 6.788608 1.784734 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3392332 0.0578693 0.0550026 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.3626737663 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2815.3179285224 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-19779.chk" B after Tr= 0.011267 -0.006656 0.004796 Rot= 1.000000 0.000167 -0.000009 -0.000409 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= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1779. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 3360 2666. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1779. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3225 372. Error on total polarization charges = 0.01016 SCF Done: E(RAPFD) = -1753.59185063 A.U. after 10 cycles NFock= 10 Conv=0.83D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000124496 -0.000181782 0.000149912 2 9 -0.000093862 -0.000111003 0.000042425 3 9 -0.000010995 -0.000005703 -0.000174030 4 8 -0.000220149 -0.000439904 0.000068772 5 1 0.000274581 -0.000000250 -0.000060471 6 7 -0.000160485 -0.000747466 -0.000162675 7 7 -0.000083746 0.000843290 0.000315553 8 7 0.000182579 0.000157311 -0.000812590 9 7 -0.000100938 0.000102715 -0.000216426 10 7 0.000022280 -0.000104185 0.000204453 11 6 0.000028000 -0.000497256 0.001289598 12 6 0.000038407 0.000107985 -0.000558076 13 6 0.000016737 0.000106148 -0.000008743 14 6 -0.000083889 0.000458690 -0.000035630 15 6 -0.000089073 -0.000152042 -0.000148926 16 6 0.000091271 0.000165740 -0.000076302 17 6 0.000060987 -0.000204554 -0.000206555 18 6 0.000032410 0.000306135 0.000009138 19 6 0.000137161 -0.000197967 0.000183257 20 6 -0.000204597 0.000366617 0.000142908 21 6 0.000160984 -0.000032586 -0.000058361 22 6 0.000151650 0.000069105 0.000081701 23 6 0.000085956 0.000084262 -0.000076823 24 6 0.000043951 -0.000181114 0.000116868 25 6 -0.000016946 0.000020845 0.000060779 26 6 0.000018053 -0.000151722 0.000025882 27 6 0.000012700 -0.000105855 0.000096662 28 6 0.000040870 -0.000177841 0.000132070 29 6 -0.000019935 0.000193245 -0.000032723 30 6 -0.000020964 0.000076491 0.000063975 31 6 -0.000042644 0.000225867 -0.000415746 32 1 -0.000053111 -0.000048682 0.000151446 33 1 0.000047242 0.000053686 -0.000071120 34 1 -0.000027009 0.000057555 0.000012126 35 1 0.000008075 -0.000051495 0.000037253 36 1 -0.000040444 -0.000011055 -0.000000607 37 1 -0.000008619 0.000002257 -0.000017907 38 1 -0.000035476 0.000078287 0.000036842 39 1 0.000010849 -0.000001609 -0.000059923 40 1 0.000015378 -0.000030396 -0.000036387 41 1 -0.000023792 -0.000000771 0.000057990 42 1 0.000023893 -0.000093036 0.000020593 43 1 -0.000042843 0.000052041 -0.000070179 ------------------------------------------------------------------- Cartesian Forces: Max 0.001289598 RMS 0.000221784 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000999704 RMS 0.000162279 Search for a local minimum. Step number 7 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 DE= -4.79D-05 DEPred=-5.42D-05 R= 8.83D-01 TightC=F SS= 1.41D+00 RLast= 4.45D-02 DXNew= 6.6109D-01 1.3337D-01 Trust test= 8.83D-01 RLast= 4.45D-02 DXMaxT set to 3.93D-01 ITU= 1 0 1 0 -1 1 0 Eigenvalues --- 0.00255 0.00783 0.01126 0.01161 0.01207 Eigenvalues --- 0.01340 0.01444 0.01575 0.01684 0.01709 Eigenvalues --- 0.01784 0.01794 0.01833 0.02017 0.02021 Eigenvalues --- 0.02062 0.02065 0.02104 0.02124 0.02132 Eigenvalues --- 0.02165 0.02166 0.02167 0.02174 0.02190 Eigenvalues --- 0.02197 0.02200 0.02242 0.02255 0.02287 Eigenvalues --- 0.02330 0.02444 0.02496 0.02519 0.02720 Eigenvalues --- 0.03226 0.04626 0.05497 0.06623 0.07040 Eigenvalues --- 0.07781 0.08419 0.09167 0.11617 0.12634 Eigenvalues --- 0.15659 0.15988 0.15998 0.15999 0.16000 Eigenvalues --- 0.16001 0.16003 0.16006 0.16014 0.16073 Eigenvalues --- 0.16152 0.17342 0.18916 0.21971 0.22062 Eigenvalues --- 0.22595 0.23002 0.23441 0.23526 0.23611 Eigenvalues --- 0.23746 0.24037 0.24399 0.24938 0.24960 Eigenvalues --- 0.24995 0.24996 0.25359 0.25482 0.25895 Eigenvalues --- 0.26883 0.27918 0.29609 0.31390 0.33982 Eigenvalues --- 0.34314 0.34386 0.34899 0.34995 0.35245 Eigenvalues --- 0.35281 0.35308 0.35373 0.35412 0.35542 Eigenvalues --- 0.35730 0.35789 0.35919 0.36106 0.37023 Eigenvalues --- 0.40103 0.41025 0.41544 0.42165 0.42322 Eigenvalues --- 0.43199 0.43382 0.44261 0.45333 0.45389 Eigenvalues --- 0.46284 0.46520 0.46675 0.46947 0.47864 Eigenvalues --- 0.48488 0.49180 0.50910 0.51564 0.52174 Eigenvalues --- 0.53660 0.53876 0.54144 0.55642 0.56496 Eigenvalues --- 0.59763 0.64947 1.26214 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 RFO step: Lambda=-2.10407413D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.08527 0.03843 -0.01484 -0.10886 Iteration 1 RMS(Cart)= 0.00635534 RMS(Int)= 0.00000932 Iteration 2 RMS(Cart)= 0.00001656 RMS(Int)= 0.00000146 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000146 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35782 0.00016 0.00064 0.00005 0.00069 3.35851 R2 3.18109 -0.00007 0.00077 -0.00051 0.00026 3.18134 R3 2.55273 0.00008 -0.00051 0.00031 -0.00020 2.55253 R4 2.60186 -0.00012 0.00003 -0.00043 -0.00040 2.60146 R5 1.82807 -0.00027 0.00039 -0.00063 -0.00024 1.82783 R6 2.66420 0.00043 0.00037 0.00064 0.00101 2.66520 R7 2.56846 0.00019 -0.00013 0.00035 0.00023 2.56869 R8 2.49645 -0.00075 -0.00003 -0.00083 -0.00085 2.49559 R9 2.55452 -0.00059 0.00031 -0.00089 -0.00057 2.55394 R10 2.49525 -0.00012 0.00001 -0.00018 -0.00016 2.49509 R11 2.54350 0.00027 0.00013 0.00027 0.00041 2.54391 R12 2.71939 -0.00012 -0.00022 -0.00009 -0.00031 2.71908 R13 2.53810 0.00003 -0.00014 -0.00003 -0.00018 2.53792 R14 2.52525 0.00021 -0.00012 0.00044 0.00032 2.52557 R15 2.19753 0.00014 -0.00008 0.00014 0.00006 2.19759 R16 2.04412 -0.00016 0.00012 -0.00039 -0.00028 2.04384 R17 2.04039 -0.00009 0.00013 -0.00026 -0.00013 2.04026 R18 2.92878 -0.00003 -0.00002 -0.00008 -0.00010 2.92868 R19 2.05541 -0.00008 0.00016 -0.00027 -0.00011 2.05530 R20 2.06457 -0.00010 0.00012 -0.00031 -0.00018 2.06439 R21 2.94797 0.00026 -0.00112 0.00190 0.00077 2.94874 R22 2.79069 0.00003 0.00049 -0.00041 0.00009 2.79078 R23 2.64039 -0.00001 0.00002 -0.00007 -0.00005 2.64034 R24 2.63652 0.00020 -0.00020 0.00067 0.00047 2.63699 R25 2.62371 -0.00003 0.00011 -0.00011 0.00001 2.62372 R26 2.04779 -0.00006 0.00012 -0.00018 -0.00007 2.04772 R27 2.64075 0.00020 0.00001 0.00048 0.00049 2.64124 R28 2.61933 0.00002 -0.00056 0.00014 -0.00042 2.61891 R29 2.06142 -0.00005 -0.00001 -0.00012 -0.00014 2.06129 R30 2.58984 -0.00023 -0.00036 -0.00023 -0.00059 2.58924 R31 2.60896 0.00018 -0.00001 0.00022 0.00020 2.60916 R32 2.04993 -0.00001 0.00000 -0.00007 -0.00007 2.04986 R33 2.65832 -0.00005 -0.00029 -0.00004 -0.00033 2.65799 R34 2.04544 -0.00001 0.00000 -0.00004 -0.00004 2.04540 R35 2.77579 0.00014 -0.00004 0.00032 0.00029 2.77608 R36 2.64905 0.00009 -0.00010 0.00025 0.00015 2.64920 R37 2.65091 0.00011 0.00002 0.00020 0.00023 2.65113 R38 2.62074 -0.00003 -0.00007 -0.00005 -0.00012 2.62062 R39 2.05040 -0.00009 0.00016 -0.00029 -0.00013 2.05026 R40 2.64886 0.00008 -0.00001 0.00018 0.00017 2.64902 R41 2.05015 -0.00005 0.00010 -0.00016 -0.00006 2.05009 R42 2.65059 0.00007 -0.00006 0.00017 0.00011 2.65070 R43 2.70230 -0.00014 0.00009 -0.00035 -0.00026 2.70204 R44 2.61860 -0.00008 -0.00002 -0.00017 -0.00019 2.61841 R45 2.05047 -0.00004 0.00010 -0.00014 -0.00003 2.05044 R46 2.04975 -0.00005 0.00006 -0.00015 -0.00009 2.04966 A1 1.55098 0.00003 -0.00007 -0.00013 -0.00021 1.55078 A2 1.90348 0.00010 -0.00098 0.00115 0.00016 1.90365 A3 1.78911 -0.00073 0.00090 -0.00265 -0.00175 1.78736 A4 1.78699 -0.00095 0.00103 -0.00334 -0.00231 1.78468 A5 1.91589 0.00052 -0.00065 0.00182 0.00117 1.91706 A6 2.11157 -0.00032 -0.00001 -0.00094 -0.00095 2.11063 A7 2.24827 -0.00021 0.00060 -0.00091 -0.00032 2.24796 A8 1.95495 0.00003 0.00020 -0.00021 -0.00001 1.95493 A9 2.00835 0.00100 -0.00114 0.00369 0.00255 2.01090 A10 2.15220 -0.00047 0.00054 -0.00168 -0.00114 2.15106 A11 2.12258 -0.00053 0.00061 -0.00199 -0.00139 2.12119 A12 1.92432 0.00015 -0.00014 0.00048 0.00034 1.92466 A13 2.22004 -0.00012 0.00001 -0.00035 -0.00033 2.21971 A14 2.13882 -0.00004 0.00013 -0.00013 -0.00001 2.13881 A15 1.92909 -0.00006 0.00003 -0.00021 -0.00018 1.92890 A16 1.88075 0.00005 0.00003 0.00070 0.00073 1.88148 A17 1.91695 -0.00002 0.00014 -0.00069 -0.00055 1.91640 A18 1.92891 0.00007 -0.00044 0.00100 0.00056 1.92947 A19 1.89037 -0.00001 -0.00007 -0.00040 -0.00046 1.88991 A20 1.91797 -0.00003 0.00031 -0.00041 -0.00010 1.91787 A21 1.82891 -0.00013 0.00025 -0.00128 -0.00104 1.82787 A22 1.95606 0.00006 -0.00070 0.00102 0.00033 1.95639 A23 1.96082 0.00006 0.00001 -0.00048 -0.00046 1.96036 A24 1.90726 0.00009 -0.00023 0.00064 0.00040 1.90766 A25 1.93979 -0.00008 0.00060 -0.00078 -0.00018 1.93961 A26 1.87154 0.00002 0.00007 0.00085 0.00093 1.87247 A27 2.08504 0.00004 0.00055 -0.00060 -0.00006 2.08498 A28 2.12845 0.00003 -0.00089 0.00100 0.00011 2.12855 A29 2.06515 -0.00007 0.00025 -0.00034 -0.00009 2.06505 A30 2.07062 0.00014 -0.00012 0.00069 0.00057 2.07119 A31 2.13503 -0.00006 0.00020 -0.00043 -0.00024 2.13479 A32 2.07582 -0.00008 -0.00018 -0.00014 -0.00032 2.07550 A33 2.06518 -0.00005 0.00016 -0.00026 -0.00011 2.06507 A34 2.08956 0.00018 -0.00032 0.00075 0.00042 2.08999 A35 2.12774 -0.00013 0.00019 -0.00057 -0.00038 2.12737 A36 2.08007 -0.00002 -0.00072 0.00007 -0.00065 2.07942 A37 2.06059 -0.00002 0.00048 -0.00023 0.00025 2.06084 A38 2.14173 0.00004 0.00023 0.00015 0.00038 2.14210 A39 2.07079 0.00012 0.00117 0.00024 0.00141 2.07220 A40 2.04585 0.00011 -0.00011 0.00083 0.00072 2.04657 A41 2.08798 -0.00008 0.00088 -0.00087 0.00000 2.08798 A42 2.14841 -0.00003 -0.00074 -0.00013 -0.00087 2.14754 A43 2.22097 0.00025 0.00027 0.00012 0.00039 2.22135 A44 2.04694 -0.00011 -0.00018 0.00018 0.00001 2.04695 A45 2.01526 -0.00014 -0.00009 -0.00031 -0.00040 2.01486 A46 1.96873 -0.00007 -0.00019 0.00018 -0.00001 1.96872 A47 2.19454 0.00020 0.00019 0.00010 0.00029 2.19484 A48 2.11836 -0.00012 0.00003 -0.00030 -0.00027 2.11808 A49 1.95164 0.00008 -0.00019 0.00037 0.00017 1.95182 A50 2.10211 -0.00005 0.00040 -0.00049 -0.00010 2.10201 A51 2.22933 -0.00003 -0.00022 0.00014 -0.00008 2.22925 A52 1.99841 -0.00006 0.00027 -0.00023 0.00004 1.99845 A53 2.09975 0.00009 -0.00024 0.00027 0.00003 2.09978 A54 2.18494 -0.00003 -0.00001 -0.00006 -0.00008 2.18486 A55 2.12072 -0.00004 0.00020 -0.00031 -0.00011 2.12061 A56 2.07878 0.00003 -0.00003 0.00015 0.00012 2.07890 A57 2.08369 0.00001 -0.00017 0.00016 -0.00002 2.08367 A58 2.10338 -0.00002 0.00010 -0.00009 0.00002 2.10340 A59 2.10798 0.00004 -0.00018 0.00029 0.00010 2.10808 A60 2.07175 -0.00002 0.00008 -0.00020 -0.00012 2.07163 A61 2.08768 -0.00005 0.00018 -0.00028 -0.00010 2.08757 A62 2.10142 -0.00002 0.00012 -0.00020 -0.00008 2.10134 A63 2.09408 0.00006 -0.00030 0.00049 0.00019 2.09427 A64 2.10039 0.00009 -0.00034 0.00052 0.00017 2.10056 A65 2.09086 0.00003 0.00011 -0.00017 -0.00006 2.09080 A66 2.09193 -0.00012 0.00023 -0.00034 -0.00011 2.09182 A67 2.08682 -0.00007 0.00025 -0.00038 -0.00013 2.08668 A68 2.09351 0.00007 -0.00032 0.00050 0.00019 2.09370 A69 2.10285 -0.00000 0.00007 -0.00012 -0.00005 2.10280 A70 2.10440 0.00003 -0.00001 0.00008 0.00007 2.10447 A71 2.07946 0.00003 -0.00028 0.00034 0.00006 2.07952 A72 2.09933 -0.00006 0.00029 -0.00042 -0.00013 2.09920 A73 3.14630 -0.00038 0.00003 -0.00494 -0.00490 3.14140 A74 3.14036 0.00007 0.00008 0.00278 0.00286 3.14322 D1 -0.00645 -0.00006 -0.00185 0.00053 -0.00133 -0.00778 D2 3.07552 -0.00004 -0.00121 0.00012 -0.00109 3.07443 D3 0.00046 0.00004 0.00206 -0.00137 0.00069 0.00115 D4 3.12776 0.00001 0.00021 -0.00016 0.00005 3.12781 D5 -2.88380 -0.00003 0.00257 -0.00071 0.00186 -2.88194 D6 -0.81744 0.00003 0.00208 -0.00019 0.00189 -0.81555 D7 1.29125 0.00013 0.00168 0.00132 0.00299 1.29424 D8 0.00435 -0.00008 -0.00044 -0.00140 -0.00184 0.00251 D9 3.13487 0.00003 -0.00024 0.00074 0.00050 3.13536 D10 -0.01115 0.00005 0.00029 0.00088 0.00117 -0.00998 D11 3.12942 0.00004 -0.00051 0.00141 0.00090 3.13032 D12 -0.01089 -0.00004 -0.00018 -0.00067 -0.00085 -0.01174 D13 -3.03269 -0.00001 0.00031 -0.00040 -0.00009 -3.03278 D14 0.00401 0.00008 0.00040 0.00130 0.00170 0.00571 D15 -3.12671 -0.00003 0.00020 -0.00080 -0.00060 -3.12730 D16 0.01460 -0.00000 -0.00009 -0.00012 -0.00021 0.01440 D17 -3.12602 0.00001 0.00067 -0.00062 0.00005 -3.12597 D18 3.02432 -0.00004 -0.00069 -0.00039 -0.00109 3.02323 D19 -0.11631 -0.00003 0.00006 -0.00089 -0.00083 -0.11714 D20 1.75635 0.00008 -0.00086 0.00209 0.00122 1.75757 D21 -0.35304 -0.00000 -0.00036 0.00055 0.00019 -0.35285 D22 -2.44203 0.00001 -0.00084 0.00103 0.00019 -2.44184 D23 -1.24041 0.00006 -0.00016 0.00221 0.00205 -1.23836 D24 2.93339 -0.00002 0.00034 0.00068 0.00101 2.93440 D25 0.84440 -0.00000 -0.00014 0.00115 0.00101 0.84541 D26 0.01086 0.00006 0.00109 0.00052 0.00161 0.01247 D27 -3.07406 0.00004 0.00047 0.00089 0.00136 -3.07269 D28 -0.01069 -0.00004 0.00051 -0.00160 -0.00109 -0.01179 D29 -3.13882 -0.00003 -0.00047 -0.00039 -0.00086 -3.13968 D30 1.20847 -0.00003 -0.00262 -0.00121 -0.00383 1.20464 D31 -0.89067 -0.00006 -0.00182 -0.00202 -0.00384 -0.89451 D32 -2.95272 -0.00009 -0.00213 -0.00300 -0.00513 -2.95785 D33 -2.99424 0.00004 -0.00284 0.00016 -0.00268 -2.99693 D34 1.18980 0.00000 -0.00204 -0.00065 -0.00269 1.18711 D35 -0.87225 -0.00002 -0.00235 -0.00163 -0.00398 -0.87622 D36 -0.89231 0.00004 -0.00277 0.00001 -0.00276 -0.89507 D37 -2.99145 0.00001 -0.00197 -0.00080 -0.00277 -2.99422 D38 1.22968 -0.00002 -0.00227 -0.00178 -0.00405 1.22563 D39 -0.07789 0.00003 -0.00134 -0.00408 -0.00542 -0.08332 D40 -3.11532 0.00002 -0.00026 -0.00471 -0.00496 -3.12028 D41 1.94144 -0.00005 -0.00159 -0.00467 -0.00626 1.93518 D42 -1.09599 -0.00006 -0.00051 -0.00529 -0.00580 -1.10179 D43 -2.23747 -0.00009 -0.00096 -0.00474 -0.00569 -2.24316 D44 1.00829 -0.00010 0.00013 -0.00536 -0.00523 1.00306 D45 0.13813 -0.00006 0.00115 0.00049 0.00164 0.13977 D46 -3.00952 -0.00007 0.00119 -0.00032 0.00087 -3.00866 D47 -1.90489 0.00013 0.00043 0.00293 0.00336 -1.90153 D48 1.23064 0.00011 0.00048 0.00211 0.00259 1.23323 D49 2.29478 0.00006 0.00033 0.00207 0.00240 2.29718 D50 -0.85287 0.00004 0.00037 0.00125 0.00163 -0.85124 D51 -3.06635 -0.00000 0.00124 -0.00092 0.00032 -3.06602 D52 0.01152 0.00003 -0.00077 0.00137 0.00061 0.01213 D53 -0.02515 0.00001 0.00013 -0.00024 -0.00011 -0.02526 D54 3.05272 0.00004 -0.00188 0.00206 0.00018 3.05290 D55 0.01444 0.00009 -0.00214 0.00483 0.00269 0.01714 D56 3.10901 -0.00000 -0.00125 0.00050 -0.00075 3.10826 D57 -3.02412 0.00008 -0.00109 0.00423 0.00315 -3.02098 D58 0.07045 -0.00002 -0.00020 -0.00010 -0.00030 0.07015 D59 3.13398 0.00007 -0.00053 0.00225 0.00172 3.13570 D60 -0.04803 -0.00000 0.00014 -0.00008 0.00006 -0.04797 D61 0.05391 0.00004 0.00141 0.00004 0.00145 0.05535 D62 -3.12810 -0.00003 0.00207 -0.00229 -0.00022 -3.12831 D63 -3.10353 -0.00007 0.00024 -0.00162 -0.00138 -3.10491 D64 0.07970 -0.00004 0.00043 -0.00132 -0.00089 0.07882 D65 0.07903 0.00001 -0.00045 0.00076 0.00031 0.07934 D66 -3.02093 0.00003 -0.00025 0.00106 0.00081 -3.02012 D67 -0.03439 -0.00002 0.00040 -0.00109 -0.00068 -0.03508 D68 3.06353 -0.00004 0.00021 -0.00142 -0.00121 3.06232 D69 3.05345 -0.00007 0.00080 -0.00362 -0.00282 3.05064 D70 -0.04003 0.00002 -0.00008 0.00076 0.00069 -0.03934 D71 0.06870 -0.00002 -0.00107 0.00010 -0.00097 0.06773 D72 -3.13727 0.00000 -0.00039 -0.00032 -0.00071 -3.13798 D73 -3.06692 -0.00001 -0.00112 0.00091 -0.00021 -3.06714 D74 0.01029 0.00002 -0.00043 0.00048 0.00005 0.01034 D75 0.00570 -0.00001 -0.00196 0.00203 0.00006 0.00577 D76 3.13307 -0.00002 -0.00093 0.00075 -0.00018 3.13288 D77 -3.12031 0.00002 0.00006 0.00071 0.00076 -3.11954 D78 0.00706 0.00001 0.00109 -0.00057 0.00052 0.00757 D79 -2.97643 -0.00001 0.00032 -0.00112 -0.00080 -2.97722 D80 0.16242 -0.00001 0.00026 -0.00102 -0.00076 0.16166 D81 0.18017 -0.00001 -0.00077 0.00023 -0.00054 0.17963 D82 -2.96418 -0.00001 -0.00083 0.00033 -0.00050 -2.96468 D83 -3.13974 -0.00000 0.00010 -0.00017 -0.00007 -3.13981 D84 0.01494 -0.00001 0.00023 -0.00034 -0.00011 0.01483 D85 0.00461 -0.00000 0.00015 -0.00027 -0.00011 0.00450 D86 -3.12390 -0.00001 0.00029 -0.00044 -0.00015 -3.12405 D87 3.13973 0.00001 -0.00007 0.00018 0.00011 3.13984 D88 0.00061 0.00001 -0.00022 0.00032 0.00011 0.00071 D89 -0.00456 0.00001 -0.00012 0.00027 0.00015 -0.00440 D90 3.13951 0.00001 -0.00027 0.00042 0.00015 3.13966 D91 -0.00153 0.00000 -0.00008 0.00014 0.00006 -0.00147 D92 -3.13883 -0.00000 -0.00001 -0.00005 -0.00006 -3.13888 D93 3.12724 0.00000 -0.00021 0.00031 0.00010 3.12734 D94 -0.01005 0.00000 -0.00014 0.00013 -0.00002 -0.01007 D95 -0.00165 -0.00000 -0.00003 -0.00001 -0.00004 -0.00170 D96 -3.14144 -0.00000 0.00002 -0.00019 -0.00017 3.14157 D97 3.13566 0.00000 -0.00010 0.00017 0.00007 3.13573 D98 -0.00413 -0.00000 -0.00005 -0.00001 -0.00005 -0.00418 D99 0.00171 0.00000 0.00006 0.00002 0.00008 0.00179 D100 3.14145 -0.00000 0.00010 -0.00013 -0.00003 3.14142 D101 3.14150 0.00000 0.00001 0.00020 0.00021 -3.14148 D102 -0.00195 0.00000 0.00004 0.00005 0.00009 -0.00186 D103 0.00142 -0.00000 0.00001 -0.00015 -0.00014 0.00128 D104 3.14051 -0.00001 0.00017 -0.00030 -0.00013 3.14038 D105 -3.13831 -0.00000 -0.00002 -0.00001 -0.00002 -3.13833 D106 0.00078 -0.00000 0.00014 -0.00015 -0.00002 0.00077 Item Value Threshold Converged? Maximum Force 0.001000 0.000002 NO RMS Force 0.000162 0.000001 NO Maximum Displacement 0.026335 0.000006 NO RMS Displacement 0.006355 0.000004 NO Predicted change in Energy=-1.048884D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177284 5.337092 7.759170 2 9 0 -0.080117 7.420307 1.251111 3 9 0 2.961241 10.137168 4.862374 4 8 0 2.666716 5.909165 5.072972 5 1 0 1.717642 5.733877 5.008927 6 7 0 4.857780 6.177960 1.575673 7 7 0 4.829799 8.197116 2.596679 8 7 0 4.674353 7.203790 3.499817 9 7 0 1.857865 7.719021 8.777265 10 7 0 -0.047435 9.144756 15.993513 11 6 0 4.939304 7.530077 1.462492 12 6 0 4.682891 6.011913 2.874077 13 6 0 4.382902 7.496363 4.878157 14 6 0 2.872895 7.301181 5.167356 15 6 0 2.039137 8.090917 4.110933 16 6 0 1.294467 7.389487 3.159277 17 6 0 0.632020 8.105943 2.171582 18 6 0 0.644559 9.503184 2.138781 19 6 0 1.414383 10.193048 3.061867 20 6 0 2.107088 9.480687 4.005300 21 6 0 2.512463 7.832660 6.497246 22 6 0 2.170510 7.109052 7.622333 23 6 0 1.767497 5.494829 9.384391 24 6 0 1.640106 6.843404 9.763187 25 6 0 1.282036 7.314767 11.107686 26 6 0 1.238421 6.440723 12.202883 27 6 0 0.895710 6.907363 13.463014 28 6 0 0.592763 8.264514 13.640265 29 6 0 0.636956 9.148635 12.552185 30 6 0 0.980500 8.671694 11.297434 31 6 0 0.238885 8.749901 14.937824 32 1 0 5.091162 8.038116 0.519839 33 1 0 4.559115 5.078071 3.401600 34 1 0 1.263272 6.306689 3.131315 35 1 0 0.010986 10.005236 1.406427 36 1 0 2.518422 8.910382 6.620299 37 1 0 1.620563 4.617124 10.000497 38 1 0 1.483118 5.390306 12.085107 39 1 0 0.865001 6.229772 14.309688 40 1 0 0.401094 10.197843 12.696597 41 1 0 1.017203 9.344852 10.447762 42 1 0 4.678325 8.525496 5.069274 43 1 0 4.946116 6.821518 5.526825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.196560 0.000000 3 F 5.660984 5.447239 0.000000 4 O 2.789708 4.943205 4.243478 0.000000 5 H 2.816477 4.494126 4.577881 0.967249 0.000000 6 N 6.791741 5.102117 5.484031 4.135712 4.673854 7 N 6.470462 5.149880 3.519756 4.005705 4.644568 8 N 5.278447 5.263891 3.660058 2.860328 3.630454 9 N 2.610006 7.777403 4.731939 4.201381 4.261552 10 N 9.340883 14.842952 11.573213 11.708709 11.636611 11 C 7.217069 5.025069 4.718989 4.563724 5.116898 12 C 5.531507 5.225308 4.892354 2.985072 3.664367 13 C 4.222254 5.751503 2.999203 2.345729 3.197979 14 C 3.325510 4.906267 2.853707 1.410364 1.953498 15 C 4.572994 3.622090 2.366872 2.465648 2.542714 16 C 5.113777 2.351920 3.637090 2.781484 2.518200 17 C 6.424602 1.350742 4.097744 4.169399 3.854322 18 C 7.162007 2.377286 3.631378 5.061183 4.857666 19 C 6.799042 3.633244 2.374388 4.895358 4.875163 20 C 5.591587 4.076100 1.376634 3.769467 3.898400 21 C 2.816497 5.866297 2.860938 2.398371 2.692903 22 C 1.777249 6.764220 4.172783 2.860977 2.987656 23 C 1.683494 8.559872 6.589763 4.423642 4.382273 24 C 2.563908 8.703300 6.050805 4.891303 4.882627 25 C 3.990643 9.950813 7.056174 6.349081 6.315364 26 C 4.673976 11.074270 8.397314 7.290968 7.244466 27 C 6.053266 12.261563 9.416425 8.632825 8.574627 28 C 6.757795 12.436100 9.282666 9.124004 9.064738 29 C 6.314545 11.454938 8.093991 8.399567 8.350401 30 C 5.007112 10.179366 6.890641 7.015612 6.979933 31 C 8.181549 13.754843 10.528553 10.548908 10.481705 32 H 8.257973 5.259142 5.272589 5.580447 6.069766 33 H 4.972788 5.624336 5.502866 2.658077 3.329798 34 H 4.815867 2.565153 4.533457 2.428521 2.014943 35 H 8.175681 2.591193 4.545875 6.105265 5.842533 36 H 3.765874 6.148245 2.188925 3.379870 3.650748 37 H 2.419057 9.343549 7.659543 5.200414 5.115890 38 H 4.381602 11.132838 8.768433 7.130228 7.088397 39 H 6.740048 13.146751 10.436173 9.416256 9.352917 40 H 7.152618 11.787512 8.242153 9.035788 8.986689 41 H 4.963512 9.459724 5.966875 6.588869 6.565872 42 H 4.863811 6.200208 2.364038 3.300268 4.069695 43 H 3.854000 6.625956 3.921066 2.496805 3.445900 6 7 8 9 10 6 N 0.000000 7 N 2.262792 0.000000 8 N 2.188219 1.351488 0.000000 9 N 7.952188 6.874635 6.004126 0.000000 10 N 15.515706 14.288477 13.496483 7.598495 0.000000 11 C 1.359293 1.320346 2.080230 7.939576 15.447502 12 C 1.320611 2.207633 1.346177 6.763328 14.293714 13 C 3.587492 2.428150 1.438876 4.650637 12.078750 14 C 4.254596 3.352693 2.456710 3.773104 11.363660 15 C 4.246375 3.176796 2.846897 4.684637 12.110329 16 C 4.083234 3.669789 3.402070 5.655776 13.023029 17 C 4.682870 4.220233 4.349545 6.729595 13.877556 18 C 5.396799 4.408142 4.835171 6.980316 13.876632 19 C 5.494241 3.983115 4.444645 6.243657 13.056159 20 C 4.937348 3.323390 3.468519 5.092861 12.184911 21 C 5.697405 4.551626 3.748843 2.374847 9.922387 22 C 6.682099 5.789033 4.824245 1.343010 8.896068 23 C 8.425711 7.921685 6.782225 2.307336 7.765078 24 C 8.822224 7.960246 6.968955 1.336475 6.852808 25 C 10.243903 9.262958 8.330654 2.434309 5.384019 26 C 11.229711 10.404906 9.387825 3.708452 4.830538 27 C 12.551451 11.628317 10.659799 4.851884 3.506975 28 C 12.965279 11.828685 10.982404 5.054385 2.592770 29 C 12.129472 10.844235 10.100910 4.217160 3.508723 30 C 10.759398 9.526041 8.752263 2.833479 4.830486 31 C 14.369975 13.178996 12.364944 6.452620 1.162913 32 H 2.151611 2.099251 3.122514 8.873619 16.342105 33 H 2.152433 3.232586 2.131105 6.570323 14.011228 34 H 3.918811 4.071813 3.546274 5.850211 13.236643 35 H 6.178033 5.282703 5.829011 7.935174 14.612560 36 H 6.195723 4.694755 4.159075 2.551113 9.720889 37 H 9.159336 8.827913 7.633826 3.342809 7.694018 38 H 11.066027 10.445512 9.337018 4.062655 5.631529 39 H 13.345415 12.521367 11.502747 5.814752 3.487827 40 H 12.637107 11.208242 10.573829 4.860855 3.489960 41 H 10.173160 8.802993 8.138355 2.478023 5.650562 42 H 4.212882 2.498900 2.051857 4.728065 11.918695 43 H 4.004194 3.239067 2.080564 4.572545 11.827280 11 12 13 14 15 11 C 0.000000 12 C 2.088814 0.000000 13 C 3.460851 2.511955 0.000000 14 C 4.248348 3.193340 1.549791 0.000000 15 C 3.967335 3.583504 2.536801 1.560406 0.000000 16 C 4.022894 3.668850 3.536156 2.555703 1.397207 17 C 4.403081 4.613893 4.665431 3.826725 2.396098 18 C 4.774448 5.388669 5.050418 4.357358 2.797986 19 C 4.698348 5.310395 4.402627 3.863060 2.431010 20 C 4.276938 4.466186 3.143048 2.585939 1.395434 21 C 5.597308 4.599263 2.496615 1.476817 2.446472 22 C 6.766618 5.482855 3.546151 2.560697 3.648459 23 C 8.772633 7.151998 5.581454 4.718919 5.884117 24 C 8.958670 7.576922 5.640283 4.780271 5.802025 25 C 10.317545 9.003085 6.960989 6.149677 7.080266 26 C 11.412240 9.953635 8.040755 7.273962 8.297225 27 C 12.678760 11.281407 9.284783 8.537113 9.495770 28 C 12.951060 11.735167 9.577564 8.827071 9.640036 29 C 12.004634 10.948716 8.697863 7.933991 8.622043 30 C 10.663090 9.577842 7.359677 6.560283 7.287236 31 C 14.323634 13.144571 10.951764 10.222468 10.995306 32 H 1.081553 3.132829 4.448602 5.202230 4.713130 33 H 3.149130 1.079658 2.838910 3.302038 3.991327 34 H 4.218395 3.441926 3.768139 2.779454 2.178322 35 H 5.515239 6.318806 6.120539 5.444908 3.884889 36 H 5.862498 5.207708 2.917326 2.196867 2.682938 37 H 9.612328 7.880935 6.492988 5.668487 6.850504 38 H 11.373820 9.770773 8.048872 7.310144 8.437412 39 H 13.540354 12.058065 10.145622 9.421347 10.433459 40 H 12.406347 11.503812 9.180457 8.437412 8.990882 41 H 9.970524 9.050217 6.765008 5.958428 6.540038 42 H 3.750712 3.337215 1.087619 2.183607 2.841230 43 H 4.125640 2.786003 1.092426 2.158133 3.473708 16 17 18 19 20 16 C 0.000000 17 C 1.388411 0.000000 18 C 2.435468 1.397682 0.000000 19 C 2.807814 2.400147 1.385868 0.000000 20 C 2.397754 2.725485 2.371369 1.370169 0.000000 21 C 3.580776 4.724629 5.027517 4.310340 3.014982 22 C 4.556859 5.750776 6.174928 5.557032 4.325691 23 C 6.524228 7.754473 8.356241 7.884939 6.703508 24 C 6.635458 7.761618 8.136160 7.495248 6.350322 25 C 7.948770 8.994578 9.254015 8.546181 7.470998 26 C 9.093410 10.186642 10.536484 9.882767 8.786144 27 C 10.322716 11.357930 11.620655 10.920101 9.876122 28 C 10.540833 11.469846 11.568107 10.784099 9.828774 29 C 9.578813 10.432840 10.419441 9.579214 8.678756 30 C 8.244527 9.150010 9.202453 8.386139 7.422862 31 C 11.903746 12.788518 12.827607 12.020933 11.115049 32 H 4.669287 4.755712 4.953754 4.962292 4.809797 33 H 4.007405 5.109113 6.041531 6.013963 5.075423 34 H 1.083608 2.134685 3.403749 3.889915 3.398549 35 H 3.400286 2.139733 1.090786 2.178366 3.379783 36 H 3.973646 4.898645 4.893545 3.940377 2.707889 37 H 7.388818 8.627919 9.307671 8.903820 7.735201 38 H 9.148922 10.313924 10.795756 10.222031 9.077656 39 H 11.218781 12.284458 12.605347 11.938293 10.876196 40 H 9.982258 10.733374 10.583445 9.687869 8.886134 41 H 7.551314 8.377256 8.318839 7.445040 6.535412 42 H 4.048345 4.994519 5.080839 4.178962 2.942055 43 H 4.388896 5.614163 6.097013 5.469585 4.176876 21 22 23 24 25 21 C 0.000000 22 C 1.380711 0.000000 23 C 3.788937 2.423424 0.000000 24 C 3.522216 2.221520 1.406546 0.000000 25 C 4.799825 3.602692 2.552957 1.469038 0.000000 26 C 6.009573 4.721959 3.019691 2.505119 1.401896 27 C 7.210547 5.981584 4.403457 3.774512 2.421321 28 C 7.409080 6.327707 5.211872 4.260072 2.791249 29 C 6.473918 5.551138 4.966220 3.754852 2.421937 30 C 5.108100 4.167054 3.790985 2.476214 1.402918 31 C 8.789417 7.742091 6.616099 5.689905 4.221106 32 H 6.513163 7.735553 9.802823 9.938642 11.275423 33 H 4.621642 5.257842 6.615180 7.218504 8.667515 34 H 3.901097 4.651463 6.325688 6.664217 8.039842 35 H 6.074035 7.189500 9.331507 9.082216 10.147345 36 H 1.084741 2.090432 4.457589 3.862846 4.920496 37 H 4.838173 3.488238 1.082377 2.238978 2.935599 38 H 6.184564 4.831454 2.717657 2.743620 2.167795 39 H 8.143564 6.870095 5.060947 4.652741 3.406457 40 H 6.963040 6.198357 5.912369 4.625182 3.407760 41 H 4.486547 3.783116 4.064034 2.667188 2.151019 42 H 2.685160 3.848839 6.023130 5.838923 7.032998 43 H 2.808343 3.489673 5.171513 5.373727 6.694385 26 27 28 29 30 26 C 0.000000 27 C 1.386771 0.000000 28 C 2.410219 1.401804 0.000000 29 C 2.795811 2.433076 1.402690 0.000000 30 C 2.421486 2.794600 2.409355 1.385604 0.000000 31 C 3.716353 2.449782 1.429857 2.451270 3.715986 32 H 12.405192 13.653065 13.872001 12.878298 11.552294 33 H 9.505073 10.862730 11.433093 10.755744 9.384285 34 H 9.072592 10.355671 10.710774 9.860108 8.506392 35 H 11.435725 12.479617 12.370746 11.196139 10.027478 36 H 6.237216 7.312183 7.307888 6.227676 4.929276 37 H 2.884796 4.214218 5.254307 5.292749 4.304795 38 H 1.084953 2.131933 3.387081 3.880617 3.411826 39 H 2.150016 1.084863 2.159262 3.414759 3.879432 40 H 3.880828 3.414571 2.159863 1.085046 2.150001 41 H 3.400493 3.879157 3.396963 2.147484 1.084634 42 H 8.189481 9.347802 9.498516 8.527305 7.244671 43 H 7.646029 8.910458 9.319969 8.563879 7.242181 31 32 33 34 35 31 C 0.000000 32 H 15.229233 0.000000 33 H 12.854229 4.165271 0.000000 34 H 12.100096 4.946755 3.527767 0.000000 35 H 13.591414 5.519401 6.995938 4.268806 0.000000 36 H 8.625733 6.677982 5.404726 4.530743 5.888158 37 H 6.585293 10.659789 7.238300 7.082934 10.270371 38 H 4.579628 12.400979 9.217513 9.003249 11.725995 39 H 2.671633 14.535834 11.574078 11.185730 13.471362 40 H 2.673190 13.226284 11.397288 10.362387 11.298550 41 H 4.595695 10.810566 8.966546 7.925994 9.121092 42 H 10.823459 4.594053 3.831460 4.510141 6.114747 43 H 10.697832 5.154711 2.775961 4.423444 7.174207 36 37 38 39 40 36 H 0.000000 37 H 5.537504 0.000000 38 H 6.582318 2.227623 0.000000 39 H 8.309402 4.662686 2.456732 0.000000 40 H 6.562167 6.316683 4.965592 4.308463 0.000000 41 H 4.134234 4.787013 4.305393 4.964006 2.482830 42 H 2.686819 6.995872 8.322300 10.256561 8.903230 43 H 3.384189 5.994364 7.553264 9.702801 9.135778 41 42 43 41 H 0.000000 42 H 6.557689 0.000000 43 H 6.783744 1.784546 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3392823 0.0578637 0.0549731 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.0879286473 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2815.0431882157 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-19779.chk" B after Tr= -0.002303 0.002136 -0.001758 Rot= 1.000000 -0.000056 0.000003 0.000073 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= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2679. Iteration 1 A*A^-1 deviation from orthogonality is 1.83D-15 for 2651 2444. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2679. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3185 1054. Error on total polarization charges = 0.01016 SCF Done: E(RAPFD) = -1753.59185914 A.U. after 10 cycles NFock= 10 Conv=0.70D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000071182 -0.000029958 0.000130165 2 9 -0.000045846 -0.000090124 -0.000050259 3 9 0.000037669 -0.000023938 -0.000026125 4 8 -0.000188580 -0.000144364 0.000071779 5 1 0.000133262 0.000010695 -0.000016332 6 7 0.000106569 -0.000033442 -0.000088388 7 7 0.000038264 -0.000030265 -0.000019195 8 7 0.000002655 0.000019106 -0.000012085 9 7 -0.000002337 0.000056725 -0.000027083 10 7 -0.000084527 0.000032472 0.000050594 11 6 -0.000093429 0.000090725 -0.000041701 12 6 -0.000089466 0.000017395 0.000074782 13 6 -0.000025659 -0.000057606 0.000085513 14 6 -0.000231363 0.000228970 0.000001361 15 6 0.000118432 -0.000085837 -0.000018209 16 6 0.000088306 0.000082481 -0.000032486 17 6 -0.000025841 0.000016819 -0.000052919 18 6 -0.000027245 -0.000005893 0.000020821 19 6 0.000047357 0.000074502 0.000108997 20 6 0.000039308 -0.000022798 -0.000075840 21 6 0.000096203 -0.000076030 -0.000037813 22 6 0.000097654 -0.000023674 -0.000074159 23 6 0.000063896 -0.000002947 -0.000151984 24 6 -0.000028751 -0.000009546 0.000127469 25 6 -0.000025960 0.000037989 0.000020279 26 6 0.000032505 -0.000067164 -0.000049492 27 6 -0.000026438 -0.000006141 0.000115840 28 6 -0.000055302 -0.000014594 -0.000023438 29 6 -0.000029796 0.000086899 0.000021655 30 6 0.000036974 -0.000041667 -0.000027864 31 6 0.000162373 -0.000062783 -0.000067866 32 1 -0.000001167 -0.000006949 -0.000002264 33 1 0.000024792 0.000052578 0.000011365 34 1 -0.000015618 0.000012975 0.000058636 35 1 0.000009362 -0.000026918 -0.000006827 36 1 -0.000047970 -0.000001450 0.000000171 37 1 -0.000001888 -0.000011316 -0.000006531 38 1 -0.000018291 0.000035177 0.000018157 39 1 0.000001763 0.000004828 -0.000029386 40 1 0.000007344 -0.000023787 -0.000017115 41 1 -0.000010068 0.000004026 0.000017180 42 1 0.000003136 -0.000010713 -0.000009031 43 1 -0.000001097 0.000045543 0.000029630 ------------------------------------------------------------------- Cartesian Forces: Max 0.000231363 RMS 0.000065096 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000231181 RMS 0.000048357 Search for a local minimum. Step number 8 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 DE= -8.51D-06 DEPred=-1.05D-05 R= 8.12D-01 TightC=F SS= 1.41D+00 RLast= 2.21D-02 DXNew= 6.6109D-01 6.6339D-02 Trust test= 8.12D-01 RLast= 2.21D-02 DXMaxT set to 3.93D-01 ITU= 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00268 0.00784 0.01097 0.01162 0.01221 Eigenvalues --- 0.01320 0.01451 0.01573 0.01702 0.01750 Eigenvalues --- 0.01793 0.01798 0.01836 0.02008 0.02022 Eigenvalues --- 0.02064 0.02066 0.02107 0.02125 0.02132 Eigenvalues --- 0.02163 0.02166 0.02166 0.02184 0.02197 Eigenvalues --- 0.02200 0.02215 0.02234 0.02275 0.02297 Eigenvalues --- 0.02348 0.02447 0.02492 0.02520 0.02817 Eigenvalues --- 0.03210 0.04929 0.05501 0.06619 0.06910 Eigenvalues --- 0.07827 0.08440 0.09164 0.11656 0.12689 Eigenvalues --- 0.15629 0.15987 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16002 0.16006 0.16028 0.16069 Eigenvalues --- 0.16130 0.17376 0.18553 0.21998 0.22055 Eigenvalues --- 0.22879 0.22975 0.23445 0.23551 0.23581 Eigenvalues --- 0.23724 0.24042 0.24320 0.24933 0.24977 Eigenvalues --- 0.24991 0.24998 0.25358 0.25516 0.25893 Eigenvalues --- 0.27015 0.27914 0.29815 0.32647 0.34215 Eigenvalues --- 0.34387 0.34497 0.34892 0.35027 0.35246 Eigenvalues --- 0.35295 0.35311 0.35375 0.35485 0.35548 Eigenvalues --- 0.35730 0.35771 0.35940 0.36019 0.36689 Eigenvalues --- 0.40091 0.40997 0.41545 0.41789 0.42313 Eigenvalues --- 0.43241 0.43287 0.44296 0.45344 0.45387 Eigenvalues --- 0.46248 0.46518 0.46677 0.46808 0.47937 Eigenvalues --- 0.48416 0.49291 0.50939 0.51455 0.52149 Eigenvalues --- 0.53414 0.53859 0.54242 0.55783 0.56586 Eigenvalues --- 0.59885 0.65607 1.26187 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 RFO step: Lambda=-5.11804053D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.81351 0.36913 -0.10163 -0.14606 0.06505 Iteration 1 RMS(Cart)= 0.00629804 RMS(Int)= 0.00000862 Iteration 2 RMS(Cart)= 0.00001829 RMS(Int)= 0.00000070 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000070 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35851 0.00002 -0.00008 0.00038 0.00030 3.35881 R2 3.18134 -0.00011 -0.00011 -0.00013 -0.00024 3.18111 R3 2.55253 0.00010 0.00000 0.00008 0.00008 2.55262 R4 2.60146 -0.00000 0.00030 -0.00016 0.00013 2.60159 R5 1.82783 -0.00013 0.00003 -0.00022 -0.00020 1.82764 R6 2.66520 0.00014 0.00000 0.00051 0.00051 2.66572 R7 2.56869 0.00004 -0.00003 0.00011 0.00009 2.56878 R8 2.49559 0.00011 0.00005 -0.00014 -0.00008 2.49551 R9 2.55394 0.00004 0.00008 -0.00016 -0.00008 2.55386 R10 2.49509 -0.00000 0.00001 -0.00004 -0.00003 2.49506 R11 2.54391 -0.00006 -0.00001 0.00004 0.00003 2.54394 R12 2.71908 0.00005 -0.00003 0.00001 -0.00002 2.71907 R13 2.53792 0.00008 0.00001 0.00012 0.00012 2.53805 R14 2.52557 0.00011 -0.00022 0.00029 0.00007 2.52565 R15 2.19759 0.00008 -0.00001 0.00006 0.00005 2.19763 R16 2.04384 -0.00000 0.00003 -0.00009 -0.00006 2.04378 R17 2.04026 -0.00004 0.00001 -0.00011 -0.00010 2.04016 R18 2.92868 -0.00003 0.00007 -0.00011 -0.00005 2.92863 R19 2.05530 -0.00001 -0.00001 -0.00004 -0.00005 2.05525 R20 2.06439 -0.00001 0.00001 -0.00007 -0.00006 2.06432 R21 2.94874 -0.00011 -0.00009 -0.00045 -0.00054 2.94820 R22 2.79078 -0.00007 -0.00001 0.00002 0.00001 2.79079 R23 2.64034 -0.00006 0.00004 -0.00013 -0.00009 2.64025 R24 2.63699 -0.00004 0.00008 -0.00016 -0.00008 2.63691 R25 2.62372 0.00001 0.00000 0.00003 0.00003 2.62375 R26 2.04772 -0.00001 0.00001 -0.00004 -0.00004 2.04769 R27 2.64124 0.00004 -0.00008 0.00022 0.00014 2.64137 R28 2.61891 0.00012 0.00007 0.00009 0.00016 2.61907 R29 2.06129 -0.00001 0.00002 -0.00007 -0.00005 2.06124 R30 2.58924 -0.00002 0.00003 -0.00020 -0.00017 2.58907 R31 2.60916 0.00002 -0.00033 0.00032 -0.00001 2.60915 R32 2.04986 -0.00000 -0.00000 0.00004 0.00003 2.04990 R33 2.65799 0.00003 0.00016 -0.00008 0.00007 2.65806 R34 2.04540 0.00001 -0.00000 0.00001 0.00001 2.04540 R35 2.77608 0.00003 -0.00004 0.00015 0.00011 2.77619 R36 2.64920 0.00003 -0.00002 0.00008 0.00006 2.64926 R37 2.65113 -0.00002 0.00003 0.00001 0.00004 2.65117 R38 2.62062 0.00004 -0.00003 0.00006 0.00002 2.62064 R39 2.05026 -0.00004 0.00002 -0.00012 -0.00010 2.05017 R40 2.64902 -0.00001 0.00001 0.00001 0.00003 2.64905 R41 2.05009 -0.00003 0.00002 -0.00007 -0.00006 2.05004 R42 2.65070 0.00003 -0.00000 0.00007 0.00007 2.65077 R43 2.70204 -0.00004 0.00002 -0.00015 -0.00013 2.70191 R44 2.61841 0.00002 -0.00003 -0.00000 -0.00003 2.61838 R45 2.05044 -0.00003 0.00002 -0.00007 -0.00005 2.05039 R46 2.04966 -0.00001 0.00000 -0.00004 -0.00004 2.04962 A1 1.55078 0.00004 -0.00015 0.00014 -0.00002 1.55076 A2 1.90365 0.00003 -0.00001 0.00009 0.00009 1.90373 A3 1.78736 -0.00002 0.00027 -0.00062 -0.00035 1.78701 A4 1.78468 0.00005 0.00026 -0.00059 -0.00033 1.78436 A5 1.91706 -0.00002 -0.00011 0.00024 0.00013 1.91720 A6 2.11063 -0.00002 -0.00004 -0.00024 -0.00029 2.11034 A7 2.24796 0.00005 0.00021 -0.00010 0.00011 2.24807 A8 1.95493 -0.00000 -0.00021 0.00027 0.00006 1.95500 A9 2.01090 -0.00003 -0.00032 0.00074 0.00041 2.01131 A10 2.15106 0.00001 0.00016 -0.00037 -0.00021 2.15085 A11 2.12119 0.00002 0.00015 -0.00036 -0.00021 2.12098 A12 1.92466 0.00002 -0.00010 0.00023 0.00013 1.92479 A13 2.21971 0.00002 0.00004 -0.00001 0.00003 2.21974 A14 2.13881 -0.00005 0.00006 -0.00023 -0.00016 2.13865 A15 1.92890 -0.00003 -0.00009 -0.00008 -0.00017 1.92873 A16 1.88148 -0.00004 -0.00015 -0.00029 -0.00044 1.88104 A17 1.91640 0.00007 0.00017 0.00052 0.00069 1.91709 A18 1.92947 -0.00001 -0.00024 -0.00008 -0.00032 1.92915 A19 1.88991 0.00003 0.00025 0.00009 0.00033 1.89024 A20 1.91787 -0.00002 0.00006 -0.00015 -0.00009 1.91778 A21 1.82787 0.00016 0.00016 0.00004 0.00020 1.82807 A22 1.95639 -0.00001 0.00036 0.00015 0.00050 1.95689 A23 1.96036 -0.00010 -0.00092 0.00072 -0.00020 1.96016 A24 1.90766 -0.00020 0.00022 -0.00090 -0.00068 1.90698 A25 1.93961 -0.00009 0.00002 -0.00078 -0.00076 1.93885 A26 1.87247 0.00023 0.00019 0.00069 0.00087 1.87334 A27 2.08498 -0.00001 0.00008 0.00040 0.00048 2.08546 A28 2.12855 -0.00000 0.00011 -0.00057 -0.00045 2.12810 A29 2.06505 0.00001 -0.00020 0.00012 -0.00009 2.06497 A30 2.07119 0.00006 -0.00010 0.00026 0.00017 2.07136 A31 2.13479 -0.00007 0.00014 -0.00025 -0.00010 2.13469 A32 2.07550 0.00001 -0.00007 0.00005 -0.00002 2.07548 A33 2.06507 -0.00002 -0.00003 -0.00006 -0.00010 2.06498 A34 2.08999 0.00010 -0.00013 0.00042 0.00029 2.09028 A35 2.12737 -0.00008 0.00018 -0.00040 -0.00022 2.12715 A36 2.07942 0.00003 0.00011 -0.00003 0.00007 2.07950 A37 2.06084 -0.00004 -0.00002 -0.00013 -0.00015 2.06069 A38 2.14210 0.00001 -0.00008 0.00017 0.00009 2.14219 A39 2.07220 -0.00003 -0.00039 0.00029 -0.00010 2.07209 A40 2.04657 -0.00003 -0.00011 -0.00021 -0.00031 2.04625 A41 2.08798 0.00002 -0.00030 0.00048 0.00018 2.08816 A42 2.14754 0.00001 0.00043 -0.00029 0.00014 2.14768 A43 2.22135 -0.00003 -0.00101 0.00107 0.00007 2.22142 A44 2.04695 0.00003 0.00050 -0.00054 -0.00004 2.04692 A45 2.01486 0.00000 0.00051 -0.00054 -0.00004 2.01483 A46 1.96872 -0.00003 0.00027 -0.00038 -0.00011 1.96861 A47 2.19484 0.00002 -0.00058 0.00075 0.00017 2.19501 A48 2.11808 0.00001 0.00026 -0.00030 -0.00004 2.11804 A49 1.95182 0.00005 0.00005 0.00012 0.00018 1.95200 A50 2.10201 -0.00004 0.00004 -0.00010 -0.00006 2.10195 A51 2.22925 -0.00002 -0.00005 -0.00008 -0.00013 2.22912 A52 1.99845 -0.00005 0.00006 -0.00018 -0.00012 1.99833 A53 2.09978 0.00006 -0.00003 0.00022 0.00020 2.09998 A54 2.18486 -0.00000 -0.00005 -0.00003 -0.00007 2.18479 A55 2.12061 -0.00002 0.00001 -0.00006 -0.00005 2.12057 A56 2.07890 0.00001 -0.00003 0.00006 0.00003 2.07893 A57 2.08367 0.00001 0.00002 -0.00000 0.00002 2.08369 A58 2.10340 -0.00000 -0.00002 0.00002 0.00000 2.10340 A59 2.10808 0.00002 0.00002 0.00008 0.00010 2.10818 A60 2.07163 -0.00001 0.00000 -0.00010 -0.00010 2.07153 A61 2.08757 -0.00003 0.00002 -0.00010 -0.00008 2.08749 A62 2.10134 -0.00000 -0.00001 -0.00003 -0.00004 2.10130 A63 2.09427 0.00003 -0.00001 0.00013 0.00012 2.09438 A64 2.10056 0.00003 -0.00001 0.00013 0.00012 2.10068 A65 2.09080 -0.00003 0.00000 -0.00011 -0.00010 2.09070 A66 2.09182 -0.00000 0.00001 -0.00003 -0.00002 2.09180 A67 2.08668 -0.00002 0.00001 -0.00010 -0.00009 2.08660 A68 2.09370 0.00003 -0.00002 0.00013 0.00012 2.09381 A69 2.10280 -0.00000 0.00001 -0.00004 -0.00003 2.10277 A70 2.10447 0.00001 -0.00002 0.00005 0.00003 2.10450 A71 2.07952 0.00001 -0.00001 0.00006 0.00005 2.07957 A72 2.09920 -0.00002 0.00002 -0.00011 -0.00008 2.09912 A73 3.14140 0.00005 0.00053 0.00037 0.00090 3.14230 A74 3.14322 -0.00012 -0.00122 -0.00287 -0.00409 3.13913 D1 -0.00778 -0.00001 0.00362 -0.00464 -0.00101 -0.00879 D2 3.07443 -0.00001 0.00268 -0.00339 -0.00071 3.07372 D3 0.00115 0.00001 -0.00369 0.00445 0.00076 0.00191 D4 3.12781 0.00000 -0.00101 0.00120 0.00019 3.12800 D5 -2.88194 0.00004 -0.00091 0.00250 0.00158 -2.88035 D6 -0.81555 -0.00011 -0.00037 0.00151 0.00114 -0.81441 D7 1.29424 0.00011 -0.00053 0.00303 0.00250 1.29674 D8 0.00251 0.00006 0.00159 -0.00054 0.00104 0.00355 D9 3.13536 0.00001 -0.00014 0.00041 0.00027 3.13563 D10 -0.00998 -0.00004 -0.00103 0.00020 -0.00083 -0.01081 D11 3.13032 -0.00000 -0.00046 0.00046 0.00000 3.13032 D12 -0.01174 0.00002 0.00069 -0.00047 0.00023 -0.01152 D13 -3.03278 0.00002 0.00021 0.00033 0.00054 -3.03224 D14 0.00571 -0.00004 -0.00144 0.00064 -0.00080 0.00491 D15 -3.12730 0.00000 0.00026 -0.00030 -0.00004 -3.12735 D16 0.01440 0.00002 0.00024 0.00018 0.00041 0.01481 D17 -3.12597 -0.00002 -0.00030 -0.00007 -0.00037 -3.12634 D18 3.02323 0.00001 0.00075 -0.00072 0.00003 3.02326 D19 -0.11714 -0.00003 0.00021 -0.00096 -0.00075 -0.11789 D20 1.75757 -0.00006 -0.00025 -0.00098 -0.00123 1.75634 D21 -0.35285 -0.00000 0.00018 -0.00064 -0.00046 -0.35332 D22 -2.44184 -0.00000 0.00010 -0.00059 -0.00049 -2.44233 D23 -1.23836 -0.00005 -0.00081 -0.00003 -0.00084 -1.23920 D24 2.93440 0.00001 -0.00038 0.00030 -0.00007 2.93433 D25 0.84541 0.00001 -0.00046 0.00035 -0.00010 0.84531 D26 0.01247 0.00001 -0.00249 0.00347 0.00098 0.01345 D27 -3.07269 0.00001 -0.00156 0.00225 0.00068 -3.07201 D28 -0.01179 -0.00001 -0.00037 -0.00003 -0.00040 -0.01219 D29 -3.13968 -0.00001 0.00064 -0.00127 -0.00063 -3.14031 D30 1.20464 0.00010 0.00491 0.00225 0.00716 1.21180 D31 -0.89451 0.00013 0.00429 0.00252 0.00681 -0.88770 D32 -2.95785 0.00002 0.00391 0.00271 0.00662 -2.95122 D33 -2.99693 0.00002 0.00451 0.00179 0.00630 -2.99063 D34 1.18711 0.00005 0.00389 0.00205 0.00595 1.19306 D35 -0.87622 -0.00006 0.00351 0.00225 0.00576 -0.87046 D36 -0.89507 0.00001 0.00460 0.00161 0.00621 -0.88886 D37 -2.99422 0.00004 0.00398 0.00188 0.00585 -2.98837 D38 1.22563 -0.00007 0.00360 0.00207 0.00567 1.23130 D39 -0.08332 0.00003 -0.00102 0.00121 0.00018 -0.08313 D40 -3.12028 0.00005 -0.00096 0.00182 0.00086 -3.11942 D41 1.93518 0.00009 -0.00048 0.00078 0.00030 1.93547 D42 -1.10179 0.00011 -0.00042 0.00139 0.00097 -1.10081 D43 -2.24316 0.00000 -0.00022 -0.00027 -0.00050 -2.24366 D44 1.00306 0.00003 -0.00016 0.00034 0.00018 1.00324 D45 0.13977 0.00002 -0.00111 0.00295 0.00184 0.14161 D46 -3.00866 0.00001 -0.00100 0.00195 0.00095 -3.00771 D47 -1.90153 -0.00005 -0.00073 0.00296 0.00223 -1.89930 D48 1.23323 -0.00006 -0.00063 0.00196 0.00133 1.23456 D49 2.29718 0.00010 -0.00112 0.00408 0.00296 2.30014 D50 -0.85124 0.00009 -0.00102 0.00308 0.00206 -0.84918 D51 -3.06602 -0.00001 0.00008 0.00002 0.00009 -3.06593 D52 0.01213 0.00003 -0.00029 0.00115 0.00086 0.01299 D53 -0.02526 -0.00003 0.00003 -0.00062 -0.00059 -0.02584 D54 3.05290 0.00001 -0.00033 0.00052 0.00018 3.05308 D55 0.01714 0.00003 -0.00088 0.00077 -0.00011 0.01703 D56 3.10826 0.00001 -0.00028 0.00025 -0.00002 3.10824 D57 -3.02098 0.00005 -0.00083 0.00135 0.00052 -3.02045 D58 0.07015 0.00004 -0.00023 0.00084 0.00061 0.07076 D59 3.13570 0.00001 -0.00043 0.00122 0.00079 3.13648 D60 -0.04797 0.00001 0.00027 -0.00002 0.00025 -0.04772 D61 0.05535 -0.00002 -0.00009 0.00013 0.00005 0.05540 D62 -3.12831 -0.00003 0.00061 -0.00111 -0.00049 -3.12881 D63 -3.10491 0.00000 0.00037 -0.00080 -0.00043 -3.10534 D64 0.07882 -0.00001 0.00003 -0.00078 -0.00075 0.07807 D65 0.07934 0.00001 -0.00035 0.00047 0.00013 0.07947 D66 -3.02012 -0.00000 -0.00068 0.00049 -0.00019 -3.02031 D67 -0.03508 -0.00001 0.00014 -0.00028 -0.00014 -0.03522 D68 3.06232 0.00000 0.00049 -0.00031 0.00019 3.06251 D69 3.05064 -0.00003 0.00077 -0.00093 -0.00016 3.05047 D70 -0.03934 -0.00001 0.00014 -0.00038 -0.00024 -0.03959 D71 0.06773 -0.00004 0.00008 -0.00193 -0.00184 0.06589 D72 -3.13798 -0.00003 -0.00094 -0.00058 -0.00151 -3.13949 D73 -3.06714 -0.00002 -0.00002 -0.00094 -0.00096 -3.06810 D74 0.01034 -0.00002 -0.00104 0.00041 -0.00063 0.00971 D75 0.00577 -0.00000 0.00320 -0.00359 -0.00039 0.00538 D76 3.13288 0.00000 0.00214 -0.00228 -0.00014 3.13274 D77 -3.11954 0.00000 0.00028 -0.00005 0.00023 -3.11932 D78 0.00757 0.00001 -0.00079 0.00126 0.00048 0.00805 D79 -2.97722 -0.00000 -0.00064 0.00005 -0.00059 -2.97781 D80 0.16166 -0.00001 -0.00055 -0.00023 -0.00078 0.16088 D81 0.17963 -0.00001 0.00048 -0.00133 -0.00085 0.17878 D82 -2.96468 -0.00001 0.00058 -0.00162 -0.00104 -2.96571 D83 -3.13981 -0.00001 0.00004 -0.00027 -0.00023 -3.14004 D84 0.01483 -0.00001 0.00006 -0.00034 -0.00029 0.01454 D85 0.00450 -0.00000 -0.00005 0.00002 -0.00003 0.00446 D86 -3.12405 -0.00000 -0.00004 -0.00006 -0.00009 -3.12414 D87 3.13984 0.00001 -0.00007 0.00030 0.00023 3.14007 D88 0.00071 0.00001 -0.00009 0.00034 0.00025 0.00097 D89 -0.00440 0.00000 0.00002 0.00002 0.00004 -0.00436 D90 3.13966 0.00000 0.00000 0.00006 0.00006 3.13972 D91 -0.00147 -0.00000 0.00004 -0.00009 -0.00005 -0.00152 D92 -3.13888 0.00000 0.00002 -0.00002 0.00001 -3.13888 D93 3.12734 0.00000 0.00002 -0.00002 0.00001 3.12735 D94 -0.01007 0.00000 0.00001 0.00006 0.00006 -0.01000 D95 -0.00170 0.00000 0.00001 0.00012 0.00013 -0.00157 D96 3.14157 0.00001 0.00000 0.00026 0.00026 -3.14135 D97 3.13573 0.00000 0.00002 0.00005 0.00007 3.13580 D98 -0.00418 0.00001 0.00002 0.00018 0.00020 -0.00398 D99 0.00179 -0.00000 -0.00004 -0.00008 -0.00012 0.00167 D100 3.14142 -0.00000 -0.00001 -0.00002 -0.00003 3.14139 D101 -3.14148 -0.00001 -0.00004 -0.00022 -0.00026 3.14145 D102 -0.00186 -0.00001 -0.00001 -0.00016 -0.00016 -0.00202 D103 0.00128 0.00000 0.00003 0.00001 0.00004 0.00132 D104 3.14038 0.00000 0.00004 -0.00003 0.00001 3.14039 D105 -3.13833 -0.00000 -0.00000 -0.00005 -0.00006 -3.13839 D106 0.00077 -0.00000 0.00001 -0.00009 -0.00008 0.00069 Item Value Threshold Converged? Maximum Force 0.000231 0.000002 NO RMS Force 0.000048 0.000001 NO Maximum Displacement 0.037721 0.000006 NO RMS Displacement 0.006301 0.000004 NO Predicted change in Energy=-2.524464D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.173018 5.334579 7.761249 2 9 0 -0.075279 7.417081 1.245446 3 9 0 2.963506 10.131267 4.861107 4 8 0 2.662851 5.904536 5.074411 5 1 0 1.714007 5.729712 5.007349 6 7 0 4.856058 6.191718 1.571348 7 7 0 4.828667 8.205092 2.604430 8 7 0 4.672271 7.206427 3.501434 9 7 0 1.854626 7.717542 8.777488 10 7 0 -0.044201 9.148953 15.994439 11 6 0 4.937734 7.544539 1.466431 12 6 0 4.680167 6.018276 2.868605 13 6 0 4.380221 7.491202 4.881270 14 6 0 2.869637 7.296803 5.167837 15 6 0 2.039176 8.086437 4.109168 16 6 0 1.295725 7.385648 3.156159 17 6 0 0.636406 8.102403 2.166566 18 6 0 0.651208 9.499679 2.133099 19 6 0 1.420283 10.188919 3.057399 20 6 0 2.109782 9.475960 4.002595 21 6 0 2.508124 7.829294 6.497036 22 6 0 2.166719 7.106579 7.622856 23 6 0 1.765530 5.493911 9.386764 24 6 0 1.638138 6.842815 9.764532 25 6 0 1.281623 7.315164 11.109163 26 6 0 1.238809 6.441741 12.204930 27 6 0 0.897845 6.909286 13.465213 28 6 0 0.595944 8.266749 13.641961 29 6 0 0.639244 9.150280 12.553319 30 6 0 0.981034 8.672383 11.298472 31 6 0 0.244206 8.753074 14.939676 32 1 0 5.090111 8.058077 0.526884 33 1 0 4.555908 5.081509 3.390693 34 1 0 1.262621 6.302902 3.129103 35 1 0 0.020085 10.002197 1.398992 36 1 0 2.513534 8.907149 6.619109 37 1 0 1.619291 4.616774 10.003846 38 1 0 1.482695 5.391144 12.087559 39 1 0 0.867772 6.232179 14.312258 40 1 0 0.404182 10.199695 12.697339 41 1 0 1.017043 9.345048 10.448404 42 1 0 4.676658 8.518929 5.078142 43 1 0 4.942020 6.812351 5.526921 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.200509 0.000000 3 F 5.660734 5.447387 0.000000 4 O 2.789962 4.944302 4.242775 0.000000 5 H 2.819714 4.494516 4.577808 0.967144 0.000000 6 N 6.800607 5.091740 5.470311 4.142955 4.678893 7 N 6.471869 5.149417 3.504506 4.010501 4.647864 8 N 5.281676 5.260522 3.650106 2.864776 3.633153 9 N 2.610101 7.781161 4.732201 4.201547 4.264409 10 N 9.340821 14.850358 11.574210 11.709031 11.640389 11 C 7.221655 5.019501 4.702399 4.569706 5.120949 12 C 5.539964 5.215896 4.881976 2.991334 3.668188 13 C 4.221024 5.751191 2.996236 2.346097 3.198038 14 C 3.325866 4.906338 2.852557 1.410636 1.953718 15 C 4.574749 3.622135 2.366670 2.466041 2.542955 16 C 5.116970 2.351906 3.636862 2.782520 2.518728 17 C 6.428258 1.350786 4.097833 4.170451 3.854988 18 C 7.165196 2.377588 3.631480 5.061924 4.858344 19 C 6.801281 3.633589 2.374494 4.895738 4.875768 20 C 5.593077 4.076192 1.376704 3.769581 3.898788 21 C 2.816759 5.867119 2.860544 2.398436 2.694074 22 C 1.777407 6.767150 4.172633 2.861053 2.990249 23 C 1.683369 8.565524 6.589521 4.423820 4.386061 24 C 2.563985 8.708640 6.050958 4.891589 4.886261 25 C 3.990718 9.957132 7.056726 6.349480 6.319237 26 C 4.673849 11.080993 8.397555 7.291145 7.248308 27 C 6.053179 12.268965 9.416940 8.633095 8.578635 28 C 6.757777 12.443715 9.283597 9.124422 9.068800 29 C 6.314742 11.462221 8.095348 8.400232 8.354464 30 C 5.007366 10.186015 6.891894 7.016297 6.983895 31 C 8.181457 13.762953 10.529556 10.549287 10.485807 32 H 8.262137 5.254376 5.254146 5.586531 6.074038 33 H 4.984372 5.612920 5.495263 2.663821 3.333189 34 H 4.819050 2.565060 4.533125 2.429725 2.014970 35 H 8.179248 2.591427 4.546056 6.106042 5.843265 36 H 3.766124 6.148049 2.188952 3.379951 3.651455 37 H 2.418905 9.350018 7.659263 5.200642 5.119822 38 H 4.381404 11.139260 8.768305 7.130259 7.092073 39 H 6.739813 13.154273 10.436438 9.416341 9.356811 40 H 7.152840 11.794858 8.243868 9.036538 8.990681 41 H 4.963964 9.465974 5.968647 6.589811 6.569741 42 H 4.858740 6.203590 2.362547 3.300072 4.069649 43 H 3.852714 6.623445 3.920846 2.494695 3.444145 6 7 8 9 10 6 N 0.000000 7 N 2.263114 0.000000 8 N 2.188296 1.351446 0.000000 9 N 7.953941 6.869444 6.003092 0.000000 10 N 15.517195 14.280338 13.494210 7.598610 0.000000 11 C 1.359339 1.320329 2.079910 7.936437 15.442048 12 C 1.320566 2.207715 1.346194 6.766542 14.297144 13 C 3.587571 2.427909 1.438867 4.648696 12.075851 14 C 4.254622 3.351692 2.456533 3.773175 11.363812 15 C 4.238551 3.171684 2.841998 4.686507 12.113177 16 C 4.075913 3.668457 3.398882 5.658786 13.027897 17 C 4.670168 4.216317 4.344290 6.733236 13.884112 18 C 5.379492 4.398781 4.827037 6.983704 13.883204 19 C 5.476360 3.969614 4.434845 6.246261 13.061135 20 C 4.923336 3.310937 3.459522 5.094776 12.188146 21 C 5.697091 4.547364 3.747683 2.374870 9.922527 22 C 6.685077 5.785957 4.824301 1.343076 8.896228 23 C 8.433209 7.920439 6.783728 2.307312 7.765039 24 C 8.826506 7.956277 6.968829 1.336514 6.852757 25 C 10.247372 9.257644 8.329818 2.434533 5.383912 26 C 11.234771 10.400293 9.387452 3.708674 4.830682 27 C 12.555730 11.622696 10.658869 4.852162 3.507213 28 C 12.967421 11.821456 10.980483 5.054602 2.592725 29 C 12.130057 10.836283 10.098539 4.217439 3.508334 30 C 10.760411 9.518876 8.750318 2.833769 4.830149 31 C 14.371566 13.171023 12.362575 6.452778 1.162938 32 H 2.151507 2.099087 3.122154 8.868866 16.333905 33 H 2.152364 3.232550 2.130981 6.577473 14.019968 34 H 3.918131 4.075573 3.546928 5.852856 13.241022 35 H 6.159229 5.273058 5.820604 7.938980 14.620508 36 H 6.192000 4.687256 4.156019 2.551064 9.720972 37 H 9.168649 8.827654 7.635991 3.342768 7.693833 38 H 11.072993 10.442392 9.337569 4.062884 5.631718 39 H 13.350612 12.516162 11.502056 5.814969 3.488410 40 H 12.636089 11.199166 10.570757 4.861081 3.489409 41 H 10.172691 8.795220 8.136018 2.478363 5.650062 42 H 4.212564 2.498169 2.051509 4.721360 11.910037 43 H 4.004888 3.239372 2.081024 4.573572 11.827555 11 12 13 14 15 11 C 0.000000 12 C 2.088519 0.000000 13 C 3.460461 2.512032 0.000000 14 C 4.247211 3.193606 1.549766 0.000000 15 C 3.959717 3.576468 2.535930 1.560118 0.000000 16 C 4.018042 3.661536 3.535713 2.555767 1.397159 17 C 4.393498 4.603091 4.664690 3.826740 2.396189 18 C 4.758290 5.375281 5.048956 4.357032 2.797955 19 C 4.679358 5.296863 4.400616 3.862501 2.430983 20 C 4.261435 4.455154 3.141055 2.585323 1.395391 21 C 5.593843 4.600334 2.495947 1.476824 2.447028 22 C 6.765493 5.486778 3.544548 2.560741 3.649985 23 C 8.774943 7.159362 5.579001 4.718984 5.886348 24 C 8.957580 7.582059 5.637879 4.780408 5.804358 25 C 10.315137 9.007709 6.958373 6.149917 7.082985 26 C 11.411116 9.959380 8.037776 7.274023 8.299818 27 C 12.676554 11.286627 9.281683 8.537246 9.498626 28 C 12.946669 11.738897 9.574545 8.827301 9.643109 29 C 11.998937 10.951356 8.695273 7.934442 8.625268 30 C 10.658167 9.580737 7.357319 6.560772 7.290342 31 C 14.318452 13.147913 10.948537 10.222644 10.998464 32 H 1.081522 3.132491 4.448142 5.200816 4.705504 33 H 3.148824 1.079605 2.838892 3.302919 3.984939 34 H 4.220497 3.439258 3.768498 2.779708 2.178202 35 H 5.497991 6.304583 6.118999 5.444566 3.884832 36 H 5.855215 5.206358 2.917106 2.196864 2.682981 37 H 9.616201 7.889539 6.490443 5.668589 6.852889 38 H 11.374654 9.777844 8.045899 7.310109 8.439727 39 H 13.538912 12.063884 10.142286 9.421323 10.436163 40 H 12.399042 11.505318 9.178004 8.437929 8.994206 41 H 9.964411 9.052030 6.763186 5.959178 6.543299 42 H 3.749940 3.336965 1.087591 2.183337 2.842933 43 H 4.125978 2.786713 1.092393 2.158334 3.472726 16 17 18 19 20 16 C 0.000000 17 C 1.388428 0.000000 18 C 2.435401 1.397755 0.000000 19 C 2.807775 2.400333 1.385951 0.000000 20 C 2.397613 2.725527 2.371289 1.370078 0.000000 21 C 3.581647 4.725556 5.028147 4.310722 3.015364 22 C 4.559374 5.753661 6.177470 5.558901 4.327066 23 C 6.528386 7.759536 8.360833 7.888165 6.705557 24 C 6.639467 7.766538 8.140745 7.498634 6.352624 25 C 7.953329 9.000339 9.259550 8.550357 7.473835 26 C 9.098047 10.192617 10.542203 9.886941 8.788822 27 C 10.327721 11.364475 11.627027 10.924812 9.879157 28 C 10.545998 11.476642 11.574846 10.789217 9.832155 29 C 9.583919 10.439477 10.426083 9.584429 8.682363 30 C 8.249362 9.156164 9.208543 8.390953 7.426280 31 C 11.909106 12.795683 12.834776 12.026358 11.118574 32 H 4.665042 4.746158 4.935788 4.940813 4.793049 33 H 3.999107 5.097723 6.028967 6.002405 5.066473 34 H 1.083589 2.134672 3.403708 3.889875 3.398377 35 H 3.400180 2.139682 1.090759 2.178471 3.379720 36 H 3.973669 4.898608 4.893223 3.940039 2.707897 37 H 7.393387 8.633575 9.312819 8.907386 7.737395 38 H 9.153300 10.319555 10.801050 10.225767 9.079956 39 H 11.223733 12.291016 12.611715 11.942902 10.879056 40 H 9.987383 10.740099 10.590288 9.693349 8.889963 41 H 7.556041 8.383191 8.324785 7.449945 6.539088 42 H 4.050809 4.997440 5.083246 4.180460 2.943053 43 H 4.386873 5.611999 6.095148 5.468307 4.176118 21 22 23 24 25 21 C 0.000000 22 C 1.380705 0.000000 23 C 3.788930 2.423431 0.000000 24 C 3.522293 2.221654 1.406585 0.000000 25 C 4.800037 3.602949 2.552996 1.469098 0.000000 26 C 6.009703 4.722122 3.019583 2.505168 1.401929 27 C 7.210749 5.981814 4.403397 3.774584 2.421361 28 C 7.409301 6.327950 5.211839 4.260071 2.791188 29 C 6.474278 5.551519 4.966349 3.754932 2.421959 30 C 5.108482 4.167463 3.791141 2.476303 1.402939 31 C 8.789588 7.742277 6.615996 5.689837 4.220977 32 H 6.508588 7.733330 9.804349 9.936153 11.271253 33 H 4.625268 5.265010 6.626398 7.227822 8.676689 34 H 3.901810 4.653719 6.329747 6.667941 8.044029 35 H 6.074693 7.192297 9.336794 9.087467 10.153771 36 H 1.084759 2.090417 4.457535 3.862833 4.920631 37 H 4.838184 3.488254 1.082380 2.238948 2.935482 38 H 6.184661 4.831581 2.717508 2.743713 2.167842 39 H 8.143662 6.870221 5.060781 4.652757 3.406456 40 H 6.963414 6.198733 5.912493 4.625218 3.407745 41 H 4.487108 3.783678 4.064304 2.667322 2.151054 42 H 2.681677 3.843188 6.015781 5.831313 7.024850 43 H 2.810542 3.490245 5.169793 5.373446 6.694233 26 27 28 29 30 26 C 0.000000 27 C 1.386783 0.000000 28 C 2.410184 1.401817 0.000000 29 C 2.795896 2.433203 1.402726 0.000000 30 C 2.421545 2.794674 2.409310 1.385585 0.000000 31 C 3.716225 2.449661 1.429789 2.451229 3.715884 32 H 12.402493 13.648999 13.865292 12.870053 11.545085 33 H 9.515469 10.872816 11.441833 10.763311 9.391861 34 H 9.076920 10.360305 10.715471 9.864685 8.510718 35 H 11.442484 12.487203 12.378759 11.203934 10.034517 36 H 6.237352 7.312390 7.308058 6.227915 4.929514 37 H 2.884449 4.213924 5.254088 5.292729 4.304811 38 H 1.084901 2.131838 3.386974 3.880649 3.411869 39 H 2.149980 1.084834 2.159321 3.414880 3.879476 40 H 3.880887 3.414692 2.159945 1.085020 2.149946 41 H 3.400552 3.879211 3.396889 2.147401 1.084614 42 H 8.180747 9.338808 9.489721 8.519247 7.236966 43 H 7.645060 8.909614 9.319738 8.564465 7.242923 31 32 33 34 35 31 C 0.000000 32 H 15.221510 0.000000 33 H 12.862743 4.164941 0.000000 34 H 12.104963 4.949936 3.522211 0.000000 35 H 13.600024 5.499577 6.982388 4.268719 0.000000 36 H 8.625858 6.668949 5.406429 4.530676 5.887788 37 H 6.585002 10.663112 7.250758 7.087477 10.276369 38 H 4.579410 12.400612 9.229084 9.007423 11.732285 39 H 2.671591 14.532673 11.584773 11.190347 13.479023 40 H 2.673271 13.216067 11.403785 10.366921 11.306599 41 H 4.595566 10.801978 8.972882 7.930140 9.127850 42 H 10.814402 4.593178 3.831177 4.512779 6.117181 43 H 10.697468 5.155011 2.776394 4.421204 7.172194 36 37 38 39 40 36 H 0.000000 37 H 5.537457 0.000000 38 H 6.582466 2.227144 0.000000 39 H 8.309545 4.662266 2.456574 0.000000 40 H 6.562387 6.316677 4.965600 4.308603 0.000000 41 H 4.134579 4.787161 4.305463 4.964031 2.482686 42 H 2.684100 6.988337 8.313625 10.247230 8.895571 43 H 3.388008 5.991990 7.551737 9.701456 9.136792 41 42 43 41 H 0.000000 42 H 6.550951 0.000000 43 H 6.785352 1.784441 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3399268 0.0578269 0.0549681 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.3699545087 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2815.3251685778 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-19779.chk" B after Tr= 0.000920 -0.001430 0.001010 Rot= 1.000000 0.000038 0.000008 -0.000026 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= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36206028. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2822. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 2330 1819. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2822. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 1915 1792. Error on total polarization charges = 0.01016 SCF Done: E(RAPFD) = -1753.59185990 A.U. after 9 cycles NFock= 9 Conv=0.60D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000017601 0.000032909 0.000053552 2 9 -0.000007199 -0.000040507 -0.000052004 3 9 -0.000035232 0.000018771 -0.000052118 4 8 -0.000040884 -0.000001302 -0.000037449 5 1 0.000026970 0.000017412 0.000017712 6 7 -0.000039397 0.000105088 -0.000060170 7 7 0.000026634 -0.000203418 -0.000114398 8 7 0.000095760 -0.000084898 0.000107069 9 7 0.000040620 0.000036222 0.000013081 10 7 0.000079718 0.000009531 0.000044329 11 6 0.000060546 0.000147223 -0.000214772 12 6 -0.000028966 0.000024260 0.000202320 13 6 -0.000012552 0.000011921 0.000017649 14 6 -0.000193244 0.000061217 0.000087680 15 6 0.000036950 -0.000066947 -0.000025009 16 6 0.000062860 0.000034792 0.000008738 17 6 -0.000033735 0.000071856 0.000017497 18 6 0.000000335 -0.000065158 0.000012468 19 6 -0.000013822 0.000069198 0.000032617 20 6 0.000039059 0.000007162 0.000028363 21 6 0.000014780 -0.000082531 0.000000030 22 6 0.000008864 -0.000046652 -0.000048351 23 6 -0.000011848 -0.000009892 -0.000102654 24 6 -0.000011326 0.000003915 0.000088212 25 6 -0.000005518 0.000030360 -0.000006438 26 6 0.000006686 -0.000023157 -0.000054361 27 6 -0.000006403 0.000033375 0.000052322 28 6 0.000082488 -0.000030079 -0.000001097 29 6 -0.000009296 0.000036775 0.000043518 30 6 0.000023059 -0.000067017 -0.000038607 31 6 -0.000161211 -0.000007081 -0.000058354 32 1 0.000006577 0.000003981 -0.000030718 33 1 0.000003289 0.000005705 0.000036752 34 1 -0.000012708 -0.000008995 0.000051155 35 1 -0.000000515 -0.000003840 -0.000013170 36 1 -0.000030450 -0.000016151 0.000009028 37 1 -0.000001113 -0.000012128 -0.000007191 38 1 -0.000008463 0.000004228 0.000002857 39 1 0.000003069 0.000002315 -0.000008166 40 1 0.000006287 -0.000010615 -0.000002837 41 1 -0.000004482 0.000006512 -0.000000361 42 1 0.000035030 -0.000003039 -0.000012684 43 1 -0.000008820 0.000008676 0.000013960 ------------------------------------------------------------------- Cartesian Forces: Max 0.000214772 RMS 0.000056878 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000210437 RMS 0.000048091 Search for a local minimum. Step number 9 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 DE= -7.57D-07 DEPred=-2.52D-06 R= 3.00D-01 Trust test= 3.00D-01 RLast= 2.10D-02 DXMaxT set to 3.93D-01 ITU= 0 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00365 0.00651 0.01041 0.01162 0.01227 Eigenvalues --- 0.01338 0.01453 0.01568 0.01695 0.01783 Eigenvalues --- 0.01791 0.01833 0.01980 0.02020 0.02052 Eigenvalues --- 0.02064 0.02087 0.02122 0.02132 0.02141 Eigenvalues --- 0.02147 0.02166 0.02167 0.02184 0.02197 Eigenvalues --- 0.02199 0.02201 0.02240 0.02283 0.02332 Eigenvalues --- 0.02360 0.02459 0.02494 0.02522 0.02929 Eigenvalues --- 0.03217 0.05486 0.05514 0.06371 0.07156 Eigenvalues --- 0.07847 0.08459 0.09207 0.11719 0.12730 Eigenvalues --- 0.15756 0.15949 0.15994 0.15998 0.16000 Eigenvalues --- 0.16000 0.16002 0.16007 0.16019 0.16066 Eigenvalues --- 0.16211 0.17312 0.19199 0.22039 0.22320 Eigenvalues --- 0.22747 0.22953 0.23271 0.23457 0.23576 Eigenvalues --- 0.23711 0.24025 0.24832 0.24881 0.24955 Eigenvalues --- 0.24992 0.25050 0.25497 0.25607 0.25894 Eigenvalues --- 0.27000 0.28417 0.29486 0.32834 0.34358 Eigenvalues --- 0.34414 0.34842 0.34891 0.35111 0.35240 Eigenvalues --- 0.35300 0.35312 0.35375 0.35514 0.35623 Eigenvalues --- 0.35730 0.35803 0.35950 0.37038 0.37387 Eigenvalues --- 0.40653 0.40956 0.41455 0.41564 0.42315 Eigenvalues --- 0.43160 0.43561 0.44311 0.45326 0.45479 Eigenvalues --- 0.46203 0.46522 0.46703 0.46742 0.48158 Eigenvalues --- 0.48435 0.49487 0.51217 0.51312 0.52282 Eigenvalues --- 0.53191 0.53848 0.54225 0.55776 0.56585 Eigenvalues --- 0.60179 0.68656 1.26126 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 RFO step: Lambda=-2.68506611D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.62321 0.55013 -0.17729 -0.01438 0.01387 RFO-DIIS coefs: 0.00446 Iteration 1 RMS(Cart)= 0.00355535 RMS(Int)= 0.00000329 Iteration 2 RMS(Cart)= 0.00000710 RMS(Int)= 0.00000010 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35881 -0.00004 -0.00004 0.00001 -0.00003 3.35878 R2 3.18111 -0.00007 0.00008 -0.00026 -0.00017 3.18093 R3 2.55262 0.00006 -0.00003 0.00012 0.00009 2.55271 R4 2.60159 -0.00005 -0.00013 0.00017 0.00004 2.60164 R5 1.82764 -0.00003 0.00000 -0.00007 -0.00007 1.82757 R6 2.66572 -0.00001 -0.00005 0.00010 0.00005 2.66577 R7 2.56878 -0.00000 0.00002 -0.00000 0.00001 2.56879 R8 2.49551 0.00021 -0.00011 0.00026 0.00015 2.49565 R9 2.55386 0.00012 -0.00009 0.00017 0.00008 2.55394 R10 2.49506 0.00001 -0.00002 0.00002 0.00001 2.49507 R11 2.54394 -0.00012 0.00005 -0.00015 -0.00010 2.54384 R12 2.71907 0.00010 -0.00003 0.00014 0.00011 2.71918 R13 2.53805 0.00003 -0.00007 0.00015 0.00009 2.53813 R14 2.52565 0.00004 0.00004 -0.00001 0.00003 2.52568 R15 2.19763 0.00002 -0.00000 0.00002 0.00002 2.19765 R16 2.04378 0.00003 -0.00003 0.00006 0.00003 2.04381 R17 2.04016 0.00001 0.00001 -0.00001 -0.00001 2.04015 R18 2.92863 0.00015 -0.00000 0.00023 0.00023 2.92886 R19 2.05525 0.00000 -0.00001 0.00001 -0.00000 2.05525 R20 2.06432 -0.00000 -0.00002 0.00001 -0.00000 2.06432 R21 2.94820 -0.00002 0.00042 -0.00064 -0.00022 2.94798 R22 2.79079 -0.00006 -0.00003 -0.00005 -0.00008 2.79072 R23 2.64025 -0.00006 0.00002 -0.00009 -0.00007 2.64018 R24 2.63691 0.00006 0.00012 -0.00012 0.00000 2.63691 R25 2.62375 0.00001 -0.00002 0.00003 0.00001 2.62376 R26 2.04769 0.00001 -0.00001 0.00001 0.00000 2.04769 R27 2.64137 -0.00004 0.00003 -0.00009 -0.00005 2.64132 R28 2.61907 0.00005 -0.00009 0.00022 0.00013 2.61919 R29 2.06124 0.00001 -0.00000 0.00001 0.00000 2.06124 R30 2.58907 0.00003 -0.00001 0.00004 0.00003 2.58911 R31 2.60915 -0.00004 0.00005 -0.00010 -0.00005 2.60911 R32 2.04990 -0.00002 -0.00002 0.00002 -0.00001 2.04989 R33 2.65806 0.00003 -0.00007 0.00015 0.00008 2.65814 R34 2.04540 0.00001 -0.00001 0.00002 0.00001 2.04542 R35 2.77619 -0.00003 0.00001 -0.00003 -0.00002 2.77617 R36 2.64926 -0.00001 0.00001 -0.00001 -0.00000 2.64926 R37 2.65117 -0.00004 0.00002 -0.00007 -0.00005 2.65112 R38 2.62064 0.00004 -0.00002 0.00008 0.00006 2.62070 R39 2.05017 -0.00001 0.00000 -0.00003 -0.00003 2.05014 R40 2.64905 -0.00002 0.00002 -0.00005 -0.00003 2.64902 R41 2.05004 -0.00001 0.00000 -0.00002 -0.00002 2.05002 R42 2.65077 -0.00001 -0.00000 0.00001 0.00001 2.65077 R43 2.70191 0.00001 -0.00000 -0.00000 -0.00001 2.70190 R44 2.61838 0.00003 -0.00002 0.00006 0.00004 2.61842 R45 2.05039 -0.00001 0.00000 -0.00003 -0.00003 2.05037 R46 2.04962 0.00000 -0.00001 0.00001 0.00000 2.04963 A1 1.55076 0.00001 -0.00002 0.00005 0.00003 1.55079 A2 1.90373 -0.00002 0.00007 -0.00013 -0.00006 1.90367 A3 1.78701 0.00010 -0.00024 0.00038 0.00014 1.78715 A4 1.78436 0.00019 -0.00036 0.00065 0.00029 1.78465 A5 1.91720 -0.00010 0.00020 -0.00037 -0.00017 1.91703 A6 2.11034 0.00019 -0.00005 0.00033 0.00027 2.11061 A7 2.24807 -0.00009 -0.00015 0.00003 -0.00012 2.24795 A8 1.95500 -0.00002 -0.00003 0.00004 0.00001 1.95501 A9 2.01131 -0.00019 0.00038 -0.00066 -0.00029 2.01103 A10 2.15085 0.00008 -0.00016 0.00027 0.00011 2.15096 A11 2.12098 0.00011 -0.00021 0.00039 0.00018 2.12116 A12 1.92479 -0.00001 0.00002 0.00000 0.00003 1.92482 A13 2.21974 0.00004 -0.00007 0.00018 0.00010 2.21985 A14 2.13865 -0.00003 0.00005 -0.00018 -0.00013 2.13852 A15 1.92873 0.00011 0.00004 0.00018 0.00021 1.92894 A16 1.88104 -0.00002 0.00030 -0.00028 0.00001 1.88105 A17 1.91709 -0.00005 -0.00037 0.00027 -0.00010 1.91699 A18 1.92915 0.00003 0.00026 -0.00007 0.00019 1.92934 A19 1.89024 -0.00007 -0.00021 0.00000 -0.00021 1.89003 A20 1.91778 0.00001 -0.00001 -0.00009 -0.00010 1.91768 A21 1.82807 -0.00000 -0.00028 0.00021 -0.00007 1.82800 A22 1.95689 -0.00005 -0.00010 0.00001 -0.00009 1.95680 A23 1.96016 -0.00004 0.00003 -0.00040 -0.00037 1.95978 A24 1.90698 0.00004 0.00034 -0.00025 0.00009 1.90706 A25 1.93885 -0.00002 0.00021 -0.00037 -0.00016 1.93869 A26 1.87334 0.00007 -0.00018 0.00076 0.00058 1.87392 A27 2.08546 -0.00015 -0.00024 0.00013 -0.00011 2.08535 A28 2.12810 0.00016 0.00025 -0.00006 0.00019 2.12829 A29 2.06497 -0.00001 0.00001 -0.00006 -0.00005 2.06491 A30 2.07136 0.00004 0.00005 0.00004 0.00009 2.07144 A31 2.13469 -0.00006 -0.00002 -0.00011 -0.00013 2.13456 A32 2.07548 0.00001 -0.00003 0.00010 0.00007 2.07555 A33 2.06498 -0.00000 0.00001 -0.00002 -0.00001 2.06496 A34 2.09028 0.00003 -0.00001 0.00011 0.00010 2.09038 A35 2.12715 -0.00002 -0.00000 -0.00009 -0.00009 2.12706 A36 2.07950 0.00002 -0.00009 0.00021 0.00012 2.07962 A37 2.06069 -0.00002 0.00007 -0.00018 -0.00012 2.06058 A38 2.14219 0.00000 0.00002 -0.00001 0.00000 2.14220 A39 2.07209 -0.00001 0.00021 -0.00037 -0.00016 2.07193 A40 2.04625 0.00007 0.00025 -0.00026 -0.00001 2.04624 A41 2.08816 -0.00005 -0.00012 0.00005 -0.00007 2.08809 A42 2.14768 -0.00002 -0.00016 0.00026 0.00009 2.14778 A43 2.22142 -0.00012 0.00006 -0.00033 -0.00027 2.22115 A44 2.04692 0.00008 0.00001 0.00015 0.00016 2.04708 A45 2.01483 0.00004 -0.00006 0.00017 0.00011 2.01493 A46 1.96861 0.00001 0.00004 -0.00007 -0.00002 1.96858 A47 2.19501 -0.00006 -0.00001 -0.00007 -0.00008 2.19493 A48 2.11804 0.00005 -0.00004 0.00015 0.00011 2.11815 A49 1.95200 0.00002 -0.00003 0.00010 0.00007 1.95207 A50 2.10195 -0.00002 -0.00002 -0.00002 -0.00005 2.10190 A51 2.22912 0.00000 0.00005 -0.00007 -0.00001 2.22911 A52 1.99833 -0.00002 0.00003 -0.00011 -0.00008 1.99825 A53 2.09998 -0.00000 -0.00005 0.00010 0.00005 2.10003 A54 2.18479 0.00003 0.00002 0.00001 0.00003 2.18482 A55 2.12057 0.00001 -0.00002 0.00003 0.00002 2.12058 A56 2.07893 -0.00001 0.00001 -0.00004 -0.00003 2.07890 A57 2.08369 0.00001 0.00000 0.00001 0.00001 2.08370 A58 2.10340 -0.00001 -0.00000 -0.00001 -0.00001 2.10339 A59 2.10818 0.00001 -0.00001 0.00004 0.00003 2.10821 A60 2.07153 -0.00000 0.00001 -0.00003 -0.00002 2.07151 A61 2.08749 -0.00000 -0.00000 -0.00001 -0.00001 2.08748 A62 2.10130 -0.00000 -0.00001 0.00000 -0.00001 2.10129 A63 2.09438 0.00000 0.00001 0.00001 0.00002 2.09441 A64 2.10068 0.00000 0.00001 0.00001 0.00002 2.10071 A65 2.09070 0.00001 0.00001 -0.00002 -0.00001 2.09069 A66 2.09180 -0.00001 -0.00002 0.00001 -0.00001 2.09179 A67 2.08660 -0.00001 -0.00001 -0.00002 -0.00003 2.08657 A68 2.09381 0.00001 0.00001 0.00002 0.00003 2.09384 A69 2.10277 0.00000 -0.00000 0.00000 -0.00000 2.10277 A70 2.10450 0.00001 0.00000 0.00001 0.00001 2.10451 A71 2.07957 0.00000 0.00001 0.00001 0.00002 2.07959 A72 2.09912 -0.00001 -0.00001 -0.00002 -0.00003 2.09908 A73 3.14230 -0.00003 -0.00053 0.00018 -0.00035 3.14196 A74 3.13913 0.00015 0.00209 0.00068 0.00277 3.14189 D1 -0.00879 0.00003 0.00016 0.00055 0.00071 -0.00808 D2 3.07372 0.00003 0.00008 0.00076 0.00084 3.07456 D3 0.00191 -0.00002 -0.00019 -0.00052 -0.00071 0.00120 D4 3.12800 -0.00001 -0.00004 -0.00020 -0.00025 3.12776 D5 -2.88035 -0.00003 -0.00044 0.00032 -0.00011 -2.88047 D6 -0.81441 -0.00001 -0.00025 0.00015 -0.00009 -0.81450 D7 1.29674 0.00002 -0.00054 0.00086 0.00033 1.29707 D8 0.00355 -0.00002 -0.00074 0.00077 0.00003 0.00359 D9 3.13563 -0.00001 0.00001 -0.00006 -0.00005 3.13558 D10 -0.01081 0.00002 0.00053 -0.00045 0.00008 -0.01074 D11 3.13032 0.00001 0.00021 -0.00018 0.00003 3.13034 D12 -0.01152 0.00000 -0.00024 0.00041 0.00017 -0.01135 D13 -3.03224 0.00002 -0.00025 0.00058 0.00033 -3.03191 D14 0.00491 0.00001 0.00062 -0.00074 -0.00013 0.00478 D15 -3.12735 -0.00000 -0.00011 0.00007 -0.00004 -3.12739 D16 0.01481 -0.00002 -0.00020 0.00003 -0.00017 0.01465 D17 -3.12634 -0.00001 0.00011 -0.00023 -0.00012 -3.12646 D18 3.02326 -0.00001 -0.00017 -0.00013 -0.00030 3.02296 D19 -0.11789 0.00000 0.00013 -0.00039 -0.00026 -0.11815 D20 1.75634 0.00006 0.00075 -0.00022 0.00053 1.75686 D21 -0.35332 -0.00003 0.00023 -0.00007 0.00016 -0.35315 D22 -2.44233 0.00001 0.00028 0.00006 0.00034 -2.44200 D23 -1.23920 0.00007 0.00071 -0.00000 0.00071 -1.23849 D24 2.93433 -0.00002 0.00019 0.00016 0.00035 2.93468 D25 0.84531 0.00002 0.00024 0.00028 0.00052 0.84584 D26 0.01345 -0.00002 -0.00009 -0.00042 -0.00051 0.01295 D27 -3.07201 -0.00002 -0.00001 -0.00061 -0.00062 -3.07263 D28 -0.01219 0.00001 -0.00006 0.00001 -0.00005 -0.01223 D29 -3.14031 0.00001 0.00010 0.00003 0.00013 -3.14018 D30 1.21180 -0.00005 -0.00337 -0.00004 -0.00341 1.20839 D31 -0.88770 -0.00001 -0.00327 -0.00004 -0.00331 -0.89102 D32 -2.95122 -0.00012 -0.00339 -0.00059 -0.00398 -2.95521 D33 -2.99063 0.00001 -0.00281 -0.00032 -0.00314 -2.99376 D34 1.19306 0.00004 -0.00272 -0.00033 -0.00304 1.19001 D35 -0.87046 -0.00006 -0.00283 -0.00088 -0.00371 -0.87418 D36 -0.88886 -0.00001 -0.00280 -0.00048 -0.00328 -0.89215 D37 -2.98837 0.00003 -0.00270 -0.00048 -0.00319 -2.99155 D38 1.23130 -0.00008 -0.00282 -0.00104 -0.00386 1.22744 D39 -0.08313 -0.00000 -0.00090 0.00105 0.00015 -0.08298 D40 -3.11942 -0.00001 -0.00116 0.00101 -0.00015 -3.11957 D41 1.93547 -0.00001 -0.00109 0.00116 0.00007 1.93555 D42 -1.10081 -0.00002 -0.00135 0.00112 -0.00023 -1.10104 D43 -2.24366 0.00003 -0.00074 0.00102 0.00027 -2.24339 D44 1.00324 0.00002 -0.00101 0.00098 -0.00003 1.00321 D45 0.14161 0.00000 -0.00046 0.00098 0.00051 0.14213 D46 -3.00771 0.00000 -0.00026 0.00056 0.00030 -3.00741 D47 -1.89930 0.00005 -0.00027 0.00121 0.00094 -1.89836 D48 1.23456 0.00005 -0.00007 0.00080 0.00073 1.23529 D49 2.30014 -0.00003 -0.00070 0.00126 0.00057 2.30071 D50 -0.84918 -0.00004 -0.00049 0.00085 0.00035 -0.84883 D51 -3.06593 -0.00002 -0.00007 -0.00024 -0.00032 -3.06625 D52 0.01299 -0.00000 -0.00016 0.00035 0.00020 0.01319 D53 -0.02584 0.00000 0.00019 -0.00021 -0.00001 -0.02586 D54 3.05308 0.00002 0.00011 0.00039 0.00050 3.05358 D55 0.01703 0.00001 0.00069 -0.00049 0.00020 0.01722 D56 3.10824 0.00001 -0.00002 0.00051 0.00049 3.10873 D57 -3.02045 0.00000 0.00045 -0.00054 -0.00009 -3.02055 D58 0.07076 0.00001 -0.00026 0.00046 0.00020 0.07096 D59 3.13648 -0.00002 0.00005 -0.00014 -0.00009 3.13639 D60 -0.04772 -0.00001 -0.00010 0.00004 -0.00006 -0.04778 D61 0.05540 -0.00003 0.00013 -0.00071 -0.00058 0.05482 D62 -3.12881 -0.00002 -0.00002 -0.00052 -0.00055 -3.12935 D63 -3.10534 0.00001 -0.00011 0.00010 -0.00000 -3.10535 D64 0.07807 0.00000 0.00010 -0.00022 -0.00013 0.07794 D65 0.07947 -0.00000 0.00005 -0.00008 -0.00003 0.07943 D66 -3.02031 -0.00000 0.00025 -0.00041 -0.00015 -3.02046 D67 -0.03522 0.00001 -0.00010 0.00030 0.00020 -0.03502 D68 3.06251 0.00001 -0.00031 0.00064 0.00033 3.06283 D69 3.05047 -0.00001 -0.00051 0.00051 0.00001 3.05048 D70 -0.03959 -0.00001 0.00021 -0.00050 -0.00029 -0.03988 D71 0.06589 -0.00002 0.00061 -0.00145 -0.00084 0.06505 D72 -3.13949 -0.00002 0.00051 -0.00123 -0.00071 -3.14020 D73 -3.06810 -0.00002 0.00041 -0.00104 -0.00063 -3.06873 D74 0.00971 -0.00002 0.00032 -0.00082 -0.00050 0.00921 D75 0.00538 0.00002 0.00019 0.00042 0.00060 0.00598 D76 3.13274 0.00001 0.00001 0.00040 0.00042 3.13316 D77 -3.11932 0.00000 0.00003 0.00006 0.00009 -3.11922 D78 0.00805 -0.00000 -0.00014 0.00005 -0.00009 0.00796 D79 -2.97781 -0.00001 0.00008 -0.00061 -0.00053 -2.97834 D80 0.16088 -0.00001 0.00017 -0.00076 -0.00059 0.16029 D81 0.17878 -0.00000 0.00027 -0.00059 -0.00033 0.17845 D82 -2.96571 -0.00001 0.00035 -0.00074 -0.00039 -2.96611 D83 -3.14004 -0.00000 0.00007 -0.00016 -0.00009 -3.14013 D84 0.01454 -0.00000 0.00007 -0.00021 -0.00014 0.01440 D85 0.00446 -0.00000 -0.00002 -0.00001 -0.00003 0.00443 D86 -3.12414 -0.00000 -0.00001 -0.00006 -0.00007 -3.12422 D87 3.14007 0.00000 -0.00006 0.00014 0.00008 3.14015 D88 0.00097 0.00000 -0.00006 0.00016 0.00010 0.00107 D89 -0.00436 0.00000 0.00002 -0.00000 0.00002 -0.00435 D90 3.13972 0.00000 0.00002 0.00002 0.00004 3.13976 D91 -0.00152 0.00000 0.00003 0.00001 0.00004 -0.00148 D92 -3.13888 -0.00000 -0.00001 -0.00000 -0.00001 -3.13889 D93 3.12735 0.00000 0.00003 0.00006 0.00009 3.12744 D94 -0.01000 0.00000 -0.00002 0.00005 0.00003 -0.00997 D95 -0.00157 -0.00000 -0.00006 0.00001 -0.00004 -0.00161 D96 -3.14135 -0.00001 -0.00013 0.00004 -0.00009 -3.14144 D97 3.13580 -0.00000 -0.00001 0.00002 0.00001 3.13581 D98 -0.00398 -0.00000 -0.00008 0.00005 -0.00003 -0.00401 D99 0.00167 0.00000 0.00006 -0.00003 0.00003 0.00170 D100 3.14139 0.00000 -0.00000 0.00002 0.00001 3.14140 D101 3.14145 0.00001 0.00013 -0.00006 0.00008 3.14152 D102 -0.00202 0.00001 0.00007 -0.00001 0.00006 -0.00196 D103 0.00132 -0.00000 -0.00004 0.00002 -0.00002 0.00130 D104 3.14039 -0.00000 -0.00004 0.00000 -0.00004 3.14035 D105 -3.13839 0.00000 0.00002 -0.00002 0.00000 -3.13839 D106 0.00069 -0.00000 0.00002 -0.00004 -0.00002 0.00066 Item Value Threshold Converged? Maximum Force 0.000210 0.000002 NO RMS Force 0.000048 0.000001 NO Maximum Displacement 0.020977 0.000006 NO RMS Displacement 0.003556 0.000004 NO Predicted change in Energy=-1.320055D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.173537 5.336783 7.759637 2 9 0 -0.075377 7.416909 1.244329 3 9 0 2.960778 10.134756 4.859568 4 8 0 2.662449 5.907756 5.074228 5 1 0 1.713731 5.732523 5.006940 6 7 0 4.859106 6.184288 1.576383 7 7 0 4.829971 8.201142 2.602170 8 7 0 4.673069 7.205723 3.502746 9 7 0 1.854403 7.718993 8.777408 10 7 0 -0.040834 9.145226 15.996359 11 6 0 4.940306 7.536752 1.466526 12 6 0 4.682141 6.015383 2.874170 13 6 0 4.379276 7.495121 4.881311 14 6 0 2.868541 7.300173 5.167358 15 6 0 2.038122 8.088951 4.108189 16 6 0 1.295325 7.387332 3.155334 17 6 0 0.635594 8.103190 2.165357 18 6 0 0.649349 9.500438 2.131470 19 6 0 1.417706 10.190713 3.055697 20 6 0 2.107725 9.478485 4.001089 21 6 0 2.506669 7.832243 6.496583 22 6 0 2.166276 7.108840 7.622236 23 6 0 1.765587 5.494918 9.385057 24 6 0 1.638214 6.843563 9.763917 25 6 0 1.281823 7.314879 11.108931 26 6 0 1.238726 6.440563 12.203973 27 6 0 0.897977 6.907211 13.464681 28 6 0 0.596547 8.264620 13.642523 29 6 0 0.640134 9.149041 12.554613 30 6 0 0.981721 8.672023 11.299353 31 6 0 0.244932 8.749993 14.940625 32 1 0 5.093333 8.046976 0.525264 33 1 0 4.557848 5.080486 3.399584 34 1 0 1.262706 6.304552 3.129030 35 1 0 0.018042 10.002144 1.396962 36 1 0 2.511082 8.910071 6.618894 37 1 0 1.619485 4.617296 10.001495 38 1 0 1.482166 5.389973 12.085748 39 1 0 0.867672 6.229417 14.311154 40 1 0 0.405450 10.198410 12.699478 41 1 0 1.017910 9.345379 10.449839 42 1 0 4.674734 8.523745 5.074922 43 1 0 4.941043 6.819019 5.529866 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.199567 0.000000 3 F 5.661333 5.447465 0.000000 4 O 2.788632 4.943820 4.242948 0.000000 5 H 2.818753 4.493918 4.577827 0.967110 0.000000 6 N 6.794349 5.096933 5.476235 4.139648 4.676130 7 N 6.469981 5.149873 3.511209 4.008595 4.646283 8 N 5.278420 5.262393 3.654058 2.863016 3.631886 9 N 2.610101 7.782197 4.733862 4.200841 4.264069 10 N 9.340839 14.852968 11.576570 11.708198 11.640119 11 C 7.217902 5.022032 4.709659 4.567031 5.118648 12 C 5.533658 5.220597 4.886116 2.988476 3.666084 13 C 4.220008 5.751321 2.996713 2.346154 3.198072 14 C 3.325332 4.906163 2.852736 1.410663 1.953675 15 C 4.574476 3.622183 2.366682 2.465892 2.542781 16 C 5.116210 2.351943 3.636823 2.782144 2.518313 17 C 6.427615 1.350834 4.097867 4.170084 3.854482 18 C 7.164874 2.377676 3.631470 5.061596 4.857820 19 C 6.801394 3.633777 2.374480 4.895668 4.875493 20 C 5.593273 4.076243 1.376726 3.769542 3.898615 21 C 2.816665 5.867336 2.861399 2.398127 2.693810 22 C 1.777390 6.767393 4.173697 2.860269 2.989786 23 C 1.683277 8.564733 6.590647 4.422448 4.384867 24 C 2.563999 8.709104 6.052584 4.890601 4.885585 25 C 3.990712 9.958050 7.058693 6.348525 6.318599 26 C 4.673791 11.081241 8.399572 7.290002 7.247360 27 C 6.053166 12.269646 9.419139 8.632032 8.577805 28 C 6.757772 12.445293 9.285866 9.123511 9.068237 29 C 6.314778 11.464500 8.097576 8.399514 8.354195 30 C 5.007378 10.188045 6.893989 7.015568 6.983621 31 C 8.181449 13.764746 10.531909 10.548388 10.485256 32 H 8.258723 5.256387 5.262395 5.583774 6.071558 33 H 4.976011 5.618786 5.497984 2.661079 3.331328 34 H 4.817541 2.565132 4.533064 2.429099 2.014245 35 H 8.178959 2.591421 4.546088 6.105668 5.842684 36 H 3.766114 6.148597 2.190276 3.379763 3.651161 37 H 2.418794 9.348708 7.660343 5.199137 5.118417 38 H 4.381332 11.138706 8.770231 7.128997 7.090874 39 H 6.739767 13.154520 10.438642 9.415174 9.355807 40 H 7.152872 11.797812 8.246087 9.035939 8.990600 41 H 4.964021 9.468669 5.970678 6.589307 6.569783 42 H 4.860083 6.201781 2.362071 3.300407 4.069777 43 H 3.850713 6.624785 3.919804 2.495996 3.445210 6 7 8 9 10 6 N 0.000000 7 N 2.262917 0.000000 8 N 2.188336 1.351486 0.000000 9 N 7.952253 6.871684 6.002532 0.000000 10 N 15.514905 14.283568 13.493440 7.598639 0.000000 11 C 1.359346 1.320332 2.080189 7.937570 15.443931 12 C 1.320643 2.207574 1.346142 6.763624 14.293154 13 C 3.587628 2.428184 1.438926 4.648083 12.074954 14 C 4.254721 3.352483 2.456863 3.773108 11.363799 15 C 4.242138 3.174130 2.844222 4.687454 12.114717 16 C 4.079331 3.669060 3.400417 5.659531 13.029483 17 C 4.676230 4.218199 4.346868 6.734414 13.886685 18 C 5.387673 4.403104 4.830780 6.985284 13.886600 19 C 5.484801 3.975881 4.439303 6.248047 13.064499 20 C 4.929608 3.316505 3.463349 5.096392 12.190729 21 C 5.697200 4.549755 3.748183 2.374961 9.922673 22 C 6.682700 5.787008 4.823235 1.343121 8.896299 23 C 8.427365 7.919700 6.780995 2.307300 7.765128 24 C 8.822953 7.957446 6.967336 1.336531 6.852751 25 C 10.244250 9.259579 8.328656 2.434575 5.383915 26 C 11.230249 10.401504 9.385709 3.708745 4.830597 27 C 12.551685 11.624499 10.657419 4.852244 3.507060 28 C 12.964912 11.824352 10.979726 5.054627 2.592733 29 C 12.128933 10.839942 10.098383 4.217435 3.508468 30 C 10.759140 9.522171 8.750038 2.833733 4.830260 31 C 14.369287 13.174266 12.361968 6.452798 1.162947 32 H 2.151586 2.099206 3.122455 8.871083 16.337705 33 H 2.152486 3.232401 2.130856 6.572010 14.012448 34 H 3.919090 4.074311 3.547160 5.852770 13.241480 35 H 6.167991 5.277385 5.824395 7.940780 14.624643 36 H 6.194355 4.691897 4.158049 2.551289 9.721338 37 H 9.161502 8.826164 7.632697 3.342768 7.693972 38 H 11.067133 10.442640 9.335242 4.063005 5.631547 39 H 13.345710 12.517500 11.500257 5.815051 3.488157 40 H 12.636118 11.203619 10.571122 4.861029 3.489670 41 H 10.172783 8.799261 8.136364 2.478281 5.650211 42 H 4.212699 2.498534 2.051566 4.723378 11.912204 43 H 4.004951 3.239445 2.081001 4.569883 11.822767 11 12 13 14 15 11 C 0.000000 12 C 2.088701 0.000000 13 C 3.460816 2.511964 0.000000 14 C 4.247863 3.193515 1.549886 0.000000 15 C 3.963077 3.579570 2.536011 1.560002 0.000000 16 C 4.019986 3.664945 3.535728 2.555553 1.397122 17 C 4.397700 4.608243 4.664903 3.826605 2.396224 18 C 4.765556 5.381507 5.049285 4.356902 2.797929 19 C 4.688037 5.303100 4.401135 3.862546 2.431062 20 C 4.268238 4.459893 3.141412 2.585357 1.395393 21 C 5.595657 4.599515 2.495879 1.476783 2.447419 22 C 6.765436 5.483553 3.543904 2.560510 3.650420 23 C 8.772175 7.153238 5.578163 4.718521 5.886308 24 C 8.957177 7.577597 5.637179 4.780225 5.805013 25 C 10.315508 9.003451 6.957726 6.149811 7.083894 26 C 11.410350 9.954049 8.037196 7.273869 8.300478 27 C 12.676453 11.281585 9.281127 8.537160 9.499494 28 C 12.948087 11.734930 9.573923 8.827261 9.644300 29 C 12.001526 10.948452 8.694607 7.934459 8.626716 30 C 10.660381 9.577815 7.356612 6.560748 7.291693 31 C 14.320260 13.144057 10.947936 10.222624 10.999735 32 H 1.081536 3.132700 4.448547 5.201582 4.708867 33 H 3.149004 1.079602 2.838637 3.302391 3.987730 34 H 4.219832 3.441091 3.768415 2.779343 2.178095 35 H 5.505605 6.311119 6.119332 5.444436 3.884815 36 H 5.859525 5.207271 2.917436 2.196931 2.683574 37 H 9.612324 7.882466 6.489576 5.668055 6.852642 38 H 11.372567 9.771599 8.045422 7.309926 8.440084 39 H 13.538092 12.058216 10.141760 9.421199 10.436873 40 H 12.402764 11.503237 9.177298 8.437975 8.995870 41 H 9.967760 9.050206 6.762451 5.959221 6.544920 42 H 3.750361 3.336951 1.087589 2.183577 2.841715 43 H 4.126242 2.786679 1.092391 2.158283 3.472872 16 17 18 19 20 16 C 0.000000 17 C 1.388435 0.000000 18 C 2.435323 1.397727 0.000000 19 C 2.807819 2.400449 1.386018 0.000000 20 C 2.397544 2.725532 2.371248 1.370096 0.000000 21 C 3.581794 4.725871 5.028590 4.311371 3.016083 22 C 4.559532 5.754065 6.178133 5.559819 4.327973 23 C 6.527774 7.759127 8.360903 7.888746 6.706189 24 C 6.639776 7.767240 8.141933 7.500150 6.354009 25 C 7.953938 9.001476 9.261290 8.552395 7.475608 26 C 9.098211 10.193229 10.543505 9.888711 8.790417 27 C 10.328167 11.365471 11.628771 10.926960 9.881018 28 C 10.546993 11.478369 11.577322 10.791897 9.834347 29 C 9.585371 10.441766 10.429068 9.587445 8.684763 30 C 8.250686 9.158235 9.211233 8.393710 7.428520 31 C 11.910216 12.797596 12.837491 12.029239 11.120888 32 H 4.666612 4.750211 4.943829 4.950650 4.800462 33 H 4.003155 5.103345 6.034935 6.007759 5.070237 34 H 1.083590 2.134721 3.403677 3.889941 3.398293 35 H 3.400083 2.139586 1.090761 2.178536 3.379715 36 H 3.974047 4.899236 4.894032 3.941052 2.709002 37 H 7.392435 8.632761 9.312547 8.907738 7.737855 38 H 9.152959 10.319516 10.801720 10.227076 9.081243 39 H 11.223902 12.291675 12.613165 11.944862 10.880791 40 H 9.989230 10.742934 10.593839 9.696764 8.892581 41 H 7.557825 8.385813 8.327974 7.453038 6.541543 42 H 4.049279 4.995708 5.081492 4.179029 2.941799 43 H 4.387784 5.613013 6.095715 5.468431 4.175837 21 22 23 24 25 21 C 0.000000 22 C 1.380679 0.000000 23 C 3.788875 2.423392 0.000000 24 C 3.522382 2.221715 1.406627 0.000000 25 C 4.800173 3.603019 2.553042 1.469087 0.000000 26 C 6.009888 4.722208 3.019621 2.505169 1.401928 27 C 7.210961 5.981922 4.403481 3.774607 2.421382 28 C 7.409452 6.328012 5.211902 4.260055 2.791183 29 C 6.474383 5.551564 4.966421 3.754914 2.421964 30 C 5.108551 4.167481 3.791169 2.476250 1.402912 31 C 8.789742 7.742335 6.616059 5.689817 4.220969 32 H 6.511036 7.734001 9.802185 9.936737 11.272869 33 H 4.622867 5.259717 6.617731 7.220625 8.669422 34 H 3.901499 4.653194 6.328212 6.667327 8.043627 35 H 6.075185 7.193064 9.336952 9.088868 10.155830 36 H 1.084755 2.090460 4.457655 3.863098 4.920990 37 H 4.838118 3.488214 1.082387 2.238985 2.935538 38 H 6.184906 4.831713 2.717549 2.743752 2.167849 39 H 8.143886 6.870326 5.060847 4.652771 3.406462 40 H 6.963460 6.198736 5.912545 4.625173 3.407730 41 H 4.487117 3.783674 4.064336 2.667275 2.151043 42 H 2.683245 3.844884 6.017823 5.833536 7.027266 43 H 2.808441 3.487312 5.167133 5.369960 6.690421 26 27 28 29 30 26 C 0.000000 27 C 1.386815 0.000000 28 C 2.410188 1.401802 0.000000 29 C 2.795910 2.433210 1.402729 0.000000 30 C 2.421529 2.794677 2.409312 1.385607 0.000000 31 C 3.716229 2.449638 1.429786 2.451220 3.715885 32 H 12.402854 13.650223 13.868343 12.874422 11.548897 33 H 9.507031 10.864518 11.434527 10.757144 9.385849 34 H 9.075993 10.359628 10.715371 9.865106 8.511053 35 H 11.444056 12.489305 12.381738 11.207496 10.037691 36 H 6.237825 7.312890 7.308448 6.228186 4.929737 37 H 2.884473 4.214017 5.254185 5.292849 4.304879 38 H 1.084887 2.131840 3.386955 3.880649 3.411849 39 H 2.149995 1.084822 2.159312 3.414881 3.879469 40 H 3.880888 3.414691 2.159953 1.085006 2.149953 41 H 3.400544 3.879216 3.396884 2.147402 1.084616 42 H 8.183469 9.341581 9.492236 8.521430 7.239052 43 H 7.641602 8.905922 9.315558 8.560016 7.238565 31 32 33 34 35 31 C 0.000000 32 H 15.225106 0.000000 33 H 12.855432 4.165156 0.000000 34 H 12.104950 4.948671 3.525549 0.000000 35 H 13.603315 5.508277 6.988780 4.268657 0.000000 36 H 8.626254 6.674225 5.405453 4.530598 5.888671 37 H 6.585103 10.659703 7.241115 7.085541 10.276147 38 H 4.579388 12.399395 9.219818 9.005966 11.733113 39 H 2.671580 14.533083 11.575828 11.189351 13.480790 40 H 2.673279 13.221815 11.398402 10.367761 11.310856 41 H 4.595556 10.807040 8.968086 7.931002 9.131575 42 H 10.816951 4.593683 3.830986 4.511457 6.115377 43 H 10.693199 5.155299 2.776227 4.422539 7.172805 36 37 38 39 40 36 H 0.000000 37 H 5.537585 0.000000 38 H 6.583028 2.227105 0.000000 39 H 8.310088 4.662330 2.456562 0.000000 40 H 6.562545 6.316789 4.965586 4.308603 0.000000 41 H 4.134634 4.787241 4.305458 4.964025 2.482668 42 H 2.685980 6.990423 8.316532 10.250154 8.897479 43 H 3.385734 5.989641 7.548881 9.697990 9.132098 41 42 43 41 H 0.000000 42 H 6.552647 0.000000 43 H 6.780826 1.784373 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3397291 0.0578280 0.0549610 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.1959063188 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2815.1511401056 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-19779.chk" B after Tr= -0.000928 0.000739 -0.000666 Rot= 1.000000 -0.000018 -0.000014 0.000022 Ang= -0.00 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= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 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 730. Iteration 1 A*A^-1 deviation from orthogonality is 1.82D-15 for 2116 1807. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 730. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3180 1052. Error on total polarization charges = 0.01016 SCF Done: E(RAPFD) = -1753.59186136 A.U. after 9 cycles NFock= 9 Conv=0.51D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000030406 0.000010636 0.000036298 2 9 0.000007736 -0.000011800 -0.000027008 3 9 -0.000034825 0.000001602 -0.000030688 4 8 0.000005259 0.000022539 -0.000026352 5 1 -0.000004552 0.000008815 0.000010988 6 7 -0.000036118 0.000038742 -0.000024385 7 7 -0.000034625 -0.000052525 -0.000054060 8 7 0.000046562 -0.000030931 0.000034081 9 7 0.000008723 0.000019232 0.000009807 10 7 -0.000015133 -0.000004900 -0.000001043 11 6 0.000056711 0.000068062 -0.000062533 12 6 -0.000019436 -0.000008254 0.000089278 13 6 0.000009672 -0.000019841 0.000019778 14 6 -0.000140514 0.000032289 0.000026264 15 6 0.000042068 -0.000057455 -0.000046348 16 6 0.000038824 0.000007945 0.000001065 17 6 -0.000034907 0.000053348 0.000027503 18 6 -0.000004966 -0.000040051 0.000002360 19 6 -0.000014462 0.000021223 -0.000007068 20 6 0.000054350 0.000018974 0.000041483 21 6 0.000030548 -0.000041633 0.000002001 22 6 0.000037021 -0.000028339 -0.000006253 23 6 0.000033891 -0.000006919 -0.000045253 24 6 -0.000031371 0.000010766 0.000034222 25 6 0.000002474 0.000017242 -0.000011879 26 6 0.000006593 -0.000006547 -0.000024905 27 6 -0.000009064 0.000017236 0.000014989 28 6 -0.000006319 -0.000018575 -0.000022068 29 6 -0.000009147 0.000010490 0.000020898 30 6 0.000017614 -0.000030583 -0.000016499 31 6 0.000027975 0.000012522 0.000015876 32 1 0.000005170 0.000002417 -0.000012794 33 1 0.000005440 -0.000003000 0.000015291 34 1 -0.000004650 -0.000006692 0.000024402 35 1 0.000001227 0.000005566 -0.000009873 36 1 -0.000021522 -0.000003981 0.000007295 37 1 0.000002521 -0.000006818 -0.000004968 38 1 -0.000003907 -0.000004231 0.000000931 39 1 -0.000000390 -0.000002222 -0.000002811 40 1 0.000000693 -0.000002563 -0.000001069 41 1 -0.000001138 0.000004744 -0.000000513 42 1 0.000006456 0.000003099 0.000003089 43 1 0.000009925 0.000000371 0.000000469 ------------------------------------------------------------------- Cartesian Forces: Max 0.000140514 RMS 0.000028428 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000081379 RMS 0.000018768 Search for a local minimum. Step number 10 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 DE= -1.46D-06 DEPred=-1.32D-06 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 1.13D-02 DXNew= 6.6109D-01 3.3974D-02 Trust test= 1.11D+00 RLast= 1.13D-02 DXMaxT set to 3.93D-01 ITU= 1 0 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00355 0.00595 0.01005 0.01162 0.01229 Eigenvalues --- 0.01353 0.01453 0.01557 0.01687 0.01783 Eigenvalues --- 0.01792 0.01833 0.01951 0.02021 0.02060 Eigenvalues --- 0.02061 0.02092 0.02112 0.02123 0.02133 Eigenvalues --- 0.02165 0.02166 0.02168 0.02186 0.02197 Eigenvalues --- 0.02200 0.02233 0.02252 0.02284 0.02329 Eigenvalues --- 0.02438 0.02493 0.02508 0.02835 0.03019 Eigenvalues --- 0.03255 0.05484 0.05540 0.06230 0.07104 Eigenvalues --- 0.07992 0.08464 0.09190 0.11851 0.12804 Eigenvalues --- 0.15742 0.15869 0.15993 0.15999 0.16000 Eigenvalues --- 0.16000 0.16006 0.16007 0.16025 0.16064 Eigenvalues --- 0.16151 0.17051 0.19348 0.22031 0.22330 Eigenvalues --- 0.22770 0.23009 0.23344 0.23562 0.23697 Eigenvalues --- 0.23865 0.24011 0.24751 0.24936 0.24973 Eigenvalues --- 0.25030 0.25040 0.25501 0.25893 0.25956 Eigenvalues --- 0.26923 0.28090 0.29799 0.33324 0.33838 Eigenvalues --- 0.34383 0.34475 0.34896 0.35015 0.35257 Eigenvalues --- 0.35298 0.35312 0.35378 0.35540 0.35645 Eigenvalues --- 0.35730 0.35827 0.35969 0.36157 0.37070 Eigenvalues --- 0.40391 0.41020 0.41544 0.41997 0.42318 Eigenvalues --- 0.43126 0.43413 0.44244 0.45319 0.45401 Eigenvalues --- 0.46198 0.46531 0.46560 0.46787 0.47878 Eigenvalues --- 0.48439 0.49319 0.51266 0.51473 0.52251 Eigenvalues --- 0.53506 0.53847 0.54386 0.55724 0.56553 Eigenvalues --- 0.59911 0.66635 1.26181 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 RFO step: Lambda=-1.04492627D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.76738 -0.42390 -0.10102 -0.21110 -0.02824 RFO-DIIS coefs: -0.00623 0.00311 Iteration 1 RMS(Cart)= 0.00431434 RMS(Int)= 0.00000257 Iteration 2 RMS(Cart)= 0.00000667 RMS(Int)= 0.00000017 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35878 -0.00001 0.00027 -0.00016 0.00011 3.35889 R2 3.18093 -0.00004 -0.00014 -0.00016 -0.00031 3.18063 R3 2.55271 0.00002 0.00003 0.00006 0.00009 2.55280 R4 2.60164 -0.00004 0.00000 0.00005 0.00006 2.60169 R5 1.82757 0.00000 -0.00017 0.00010 -0.00007 1.82750 R6 2.66577 -0.00003 0.00049 -0.00030 0.00019 2.66596 R7 2.56879 0.00001 0.00009 -0.00001 0.00008 2.56887 R8 2.49565 0.00008 -0.00014 0.00026 0.00012 2.49577 R9 2.55394 0.00006 -0.00011 0.00020 0.00009 2.55403 R10 2.49507 -0.00001 -0.00005 0.00001 -0.00004 2.49502 R11 2.54384 -0.00004 0.00005 -0.00013 -0.00008 2.54376 R12 2.71918 0.00002 -0.00001 0.00005 0.00004 2.71922 R13 2.53813 0.00001 0.00006 0.00007 0.00013 2.53826 R14 2.52568 -0.00000 0.00011 -0.00011 -0.00000 2.52568 R15 2.19765 0.00000 0.00004 -0.00002 0.00002 2.19767 R16 2.04381 0.00001 -0.00007 0.00009 0.00002 2.04383 R17 2.04015 0.00001 -0.00007 0.00007 0.00000 2.04015 R18 2.92886 0.00005 0.00014 0.00021 0.00035 2.92921 R19 2.05525 0.00001 -0.00005 0.00005 0.00000 2.05525 R20 2.06432 0.00001 -0.00007 0.00007 0.00000 2.06432 R21 2.94798 -0.00002 -0.00018 -0.00028 -0.00046 2.94751 R22 2.79072 -0.00002 -0.00002 -0.00001 -0.00003 2.79069 R23 2.64018 -0.00003 -0.00009 -0.00004 -0.00013 2.64005 R24 2.63691 0.00004 0.00010 0.00001 0.00012 2.63703 R25 2.62376 0.00002 0.00003 0.00004 0.00006 2.62383 R26 2.04769 0.00001 -0.00003 0.00005 0.00002 2.04771 R27 2.64132 -0.00003 0.00013 -0.00023 -0.00011 2.64121 R28 2.61919 0.00001 0.00003 0.00010 0.00013 2.61933 R29 2.06124 0.00001 -0.00005 0.00006 0.00001 2.06125 R30 2.58911 0.00003 -0.00020 0.00020 0.00000 2.58911 R31 2.60911 -0.00001 -0.00002 -0.00009 -0.00011 2.60900 R32 2.04989 -0.00000 -0.00001 -0.00001 -0.00002 2.04987 R33 2.65814 0.00002 0.00001 0.00013 0.00014 2.65828 R34 2.04542 0.00000 0.00000 0.00002 0.00002 2.04543 R35 2.77617 -0.00003 0.00009 -0.00016 -0.00007 2.77610 R36 2.64926 -0.00001 0.00006 -0.00007 -0.00001 2.64925 R37 2.65112 -0.00002 0.00004 -0.00009 -0.00006 2.65106 R38 2.62070 0.00001 0.00002 0.00005 0.00007 2.62077 R39 2.05014 0.00000 -0.00008 0.00005 -0.00003 2.05011 R40 2.64902 -0.00001 0.00003 -0.00006 -0.00003 2.64899 R41 2.05002 -0.00000 -0.00005 0.00002 -0.00003 2.04999 R42 2.65077 -0.00001 0.00006 -0.00004 0.00001 2.65079 R43 2.70190 0.00001 -0.00011 0.00011 -0.00000 2.70190 R44 2.61842 0.00002 -0.00003 0.00008 0.00005 2.61846 R45 2.05037 -0.00000 -0.00004 0.00001 -0.00003 2.05034 R46 2.04963 0.00000 -0.00003 0.00004 0.00001 2.04963 A1 1.55079 0.00000 -0.00006 0.00005 -0.00001 1.55078 A2 1.90367 -0.00002 0.00000 -0.00026 -0.00026 1.90341 A3 1.78715 0.00005 -0.00044 0.00054 0.00010 1.78725 A4 1.78465 0.00006 -0.00046 0.00061 0.00016 1.78481 A5 1.91703 -0.00002 0.00020 -0.00026 -0.00006 1.91697 A6 2.11061 0.00005 -0.00015 0.00029 0.00014 2.11075 A7 2.24795 -0.00003 -0.00011 -0.00007 -0.00018 2.24777 A8 1.95501 -0.00001 0.00001 -0.00001 -0.00000 1.95500 A9 2.01103 -0.00007 0.00055 -0.00072 -0.00018 2.01085 A10 2.15096 0.00003 -0.00027 0.00032 0.00005 2.15101 A11 2.12116 0.00004 -0.00028 0.00041 0.00014 2.12130 A12 1.92482 -0.00002 0.00014 -0.00017 -0.00003 1.92479 A13 2.21985 0.00002 0.00001 0.00016 0.00016 2.22001 A14 2.13852 -0.00000 -0.00015 0.00001 -0.00013 2.13838 A15 1.92894 0.00001 0.00005 0.00003 0.00008 1.92902 A16 1.88105 0.00000 0.00004 -0.00008 -0.00004 1.88101 A17 1.91699 -0.00001 0.00003 -0.00003 0.00000 1.91700 A18 1.92934 0.00000 0.00015 -0.00010 0.00005 1.92939 A19 1.89003 0.00000 -0.00015 0.00017 0.00002 1.89006 A20 1.91768 -0.00000 -0.00012 0.00001 -0.00012 1.91757 A21 1.82800 0.00002 -0.00024 0.00001 -0.00023 1.82777 A22 1.95680 -0.00003 0.00021 -0.00040 -0.00019 1.95661 A23 1.95978 -0.00001 -0.00058 -0.00007 -0.00065 1.95914 A24 1.90706 -0.00001 -0.00004 -0.00006 -0.00010 1.90697 A25 1.93869 -0.00004 -0.00041 -0.00022 -0.00064 1.93805 A26 1.87392 0.00007 0.00101 0.00071 0.00172 1.87564 A27 2.08535 -0.00006 0.00009 -0.00027 -0.00018 2.08517 A28 2.12829 0.00006 0.00002 0.00033 0.00035 2.12864 A29 2.06491 -0.00000 -0.00011 -0.00003 -0.00015 2.06477 A30 2.07144 0.00002 0.00026 -0.00007 0.00019 2.07163 A31 2.13456 -0.00003 -0.00018 -0.00007 -0.00024 2.13432 A32 2.07555 0.00001 -0.00005 0.00014 0.00009 2.07564 A33 2.06496 -0.00000 -0.00007 0.00004 -0.00003 2.06493 A34 2.09038 0.00000 0.00027 -0.00011 0.00016 2.09054 A35 2.12706 0.00000 -0.00022 0.00012 -0.00010 2.12696 A36 2.07962 0.00000 -0.00006 0.00012 0.00006 2.07968 A37 2.06058 0.00000 -0.00007 -0.00002 -0.00008 2.06049 A38 2.14220 -0.00000 0.00013 -0.00009 0.00004 2.14224 A39 2.07193 0.00000 0.00020 -0.00026 -0.00006 2.07187 A40 2.04624 0.00004 0.00006 0.00004 0.00011 2.04635 A41 2.08809 -0.00002 -0.00001 -0.00015 -0.00016 2.08793 A42 2.14778 -0.00002 -0.00008 0.00015 0.00007 2.14784 A43 2.22115 -0.00000 -0.00018 -0.00007 -0.00025 2.22090 A44 2.04708 0.00002 0.00016 0.00008 0.00025 2.04733 A45 2.01493 -0.00001 0.00001 -0.00002 -0.00000 2.01493 A46 1.96858 0.00001 -0.00004 0.00000 -0.00003 1.96855 A47 2.19493 0.00001 0.00002 0.00003 0.00005 2.19498 A48 2.11815 -0.00001 0.00003 -0.00002 0.00001 2.11816 A49 1.95207 0.00001 0.00016 -0.00002 0.00015 1.95221 A50 2.10190 -0.00001 -0.00007 -0.00002 -0.00009 2.10181 A51 2.22911 0.00000 -0.00009 0.00003 -0.00006 2.22905 A52 1.99825 -0.00001 -0.00008 -0.00002 -0.00010 1.99815 A53 2.10003 -0.00001 0.00011 -0.00005 0.00006 2.10009 A54 2.18482 0.00001 -0.00003 0.00008 0.00005 2.18486 A55 2.12058 -0.00001 -0.00003 0.00001 -0.00001 2.12057 A56 2.07890 -0.00000 0.00002 -0.00003 -0.00001 2.07888 A57 2.08370 0.00001 0.00001 0.00002 0.00002 2.08373 A58 2.10339 -0.00001 -0.00000 -0.00003 -0.00003 2.10337 A59 2.10821 0.00000 0.00009 -0.00000 0.00008 2.10830 A60 2.07151 0.00000 -0.00008 0.00003 -0.00006 2.07145 A61 2.08748 0.00000 -0.00006 0.00005 -0.00001 2.08747 A62 2.10129 -0.00000 -0.00004 0.00000 -0.00003 2.10126 A63 2.09441 0.00000 0.00010 -0.00005 0.00005 2.09445 A64 2.10071 0.00000 0.00010 -0.00006 0.00004 2.10075 A65 2.09069 0.00000 -0.00007 0.00003 -0.00004 2.09065 A66 2.09179 -0.00000 -0.00003 0.00003 -0.00000 2.09179 A67 2.08657 -0.00000 -0.00008 0.00003 -0.00005 2.08652 A68 2.09384 0.00000 0.00010 -0.00005 0.00005 2.09389 A69 2.10277 0.00000 -0.00002 0.00002 -0.00000 2.10277 A70 2.10451 0.00000 0.00003 -0.00001 0.00002 2.10453 A71 2.07959 0.00000 0.00004 -0.00001 0.00003 2.07962 A72 2.09908 -0.00000 -0.00008 0.00002 -0.00006 2.09903 A73 3.14196 -0.00000 -0.00039 0.00024 -0.00015 3.14181 A74 3.14189 -0.00003 0.00138 -0.00357 -0.00219 3.13970 D1 -0.00808 -0.00000 0.00018 -0.00025 -0.00007 -0.00814 D2 3.07456 -0.00000 0.00036 0.00003 0.00039 3.07496 D3 0.00120 0.00001 -0.00044 0.00049 0.00005 0.00125 D4 3.12776 0.00000 -0.00021 0.00020 -0.00001 3.12774 D5 -2.88047 -0.00002 0.00091 -0.00083 0.00008 -2.88039 D6 -0.81450 -0.00003 0.00083 -0.00110 -0.00028 -0.81477 D7 1.29707 0.00003 0.00188 -0.00053 0.00135 1.29842 D8 0.00359 -0.00002 0.00004 -0.00106 -0.00102 0.00257 D9 3.13558 -0.00000 0.00016 -0.00019 -0.00003 3.13555 D10 -0.01074 0.00001 -0.00001 0.00051 0.00050 -0.01024 D11 3.13034 0.00001 0.00020 0.00030 0.00051 3.13085 D12 -0.01135 -0.00001 0.00005 -0.00074 -0.00069 -0.01204 D13 -3.03191 -0.00000 0.00044 -0.00036 0.00008 -3.03184 D14 0.00478 0.00002 -0.00006 0.00113 0.00108 0.00586 D15 -3.12739 0.00000 -0.00018 0.00028 0.00010 -3.12728 D16 0.01465 -0.00000 -0.00002 0.00014 0.00012 0.01476 D17 -3.12646 0.00000 -0.00022 0.00033 0.00011 -3.12635 D18 3.02296 -0.00001 -0.00045 -0.00025 -0.00070 3.02226 D19 -0.11815 -0.00000 -0.00065 -0.00006 -0.00071 -0.11885 D20 1.75686 -0.00000 0.00027 -0.00041 -0.00013 1.75673 D21 -0.35315 -0.00001 0.00003 -0.00025 -0.00021 -0.35337 D22 -2.44200 -0.00000 0.00014 -0.00019 -0.00005 -2.44205 D23 -1.23849 0.00001 0.00072 0.00006 0.00078 -1.23771 D24 2.93468 0.00000 0.00048 0.00022 0.00070 2.93538 D25 0.84584 0.00001 0.00059 0.00027 0.00086 0.84670 D26 0.01295 0.00000 0.00014 -0.00008 0.00006 0.01301 D27 -3.07263 -0.00000 -0.00003 -0.00035 -0.00038 -3.07300 D28 -0.01223 0.00000 -0.00049 0.00047 -0.00002 -0.01225 D29 -3.14018 -0.00000 -0.00029 0.00003 -0.00026 -3.14043 D30 1.20839 -0.00001 -0.00076 -0.00009 -0.00085 1.20754 D31 -0.89102 0.00002 -0.00086 0.00041 -0.00045 -0.89147 D32 -2.95521 -0.00003 -0.00183 -0.00029 -0.00212 -2.95733 D33 -2.99376 -0.00000 -0.00059 -0.00023 -0.00082 -2.99458 D34 1.19001 0.00003 -0.00068 0.00027 -0.00042 1.18960 D35 -0.87418 -0.00003 -0.00165 -0.00043 -0.00209 -0.87626 D36 -0.89215 -0.00000 -0.00074 -0.00018 -0.00091 -0.89306 D37 -2.99155 0.00003 -0.00083 0.00032 -0.00051 -2.99207 D38 1.22744 -0.00003 -0.00180 -0.00038 -0.00218 1.22526 D39 -0.08298 0.00001 -0.00145 0.00010 -0.00135 -0.08433 D40 -3.11957 0.00000 -0.00130 -0.00029 -0.00159 -3.12116 D41 1.93555 0.00000 -0.00164 -0.00016 -0.00181 1.93374 D42 -1.10104 -0.00000 -0.00149 -0.00055 -0.00204 -1.10308 D43 -2.24339 -0.00001 -0.00157 -0.00005 -0.00161 -2.24500 D44 1.00321 -0.00001 -0.00142 -0.00043 -0.00185 1.00136 D45 0.14213 0.00001 0.00137 0.00073 0.00210 0.14423 D46 -3.00741 0.00000 0.00070 0.00036 0.00107 -3.00634 D47 -1.89836 0.00002 0.00232 0.00091 0.00322 -1.89514 D48 1.23529 0.00001 0.00165 0.00054 0.00219 1.23748 D49 2.30071 0.00001 0.00197 0.00067 0.00264 2.30335 D50 -0.84883 0.00000 0.00131 0.00030 0.00161 -0.84722 D51 -3.06625 -0.00001 -0.00009 -0.00034 -0.00044 -3.06669 D52 0.01319 -0.00000 0.00056 -0.00017 0.00039 0.01357 D53 -0.02586 -0.00000 -0.00023 0.00005 -0.00018 -0.02603 D54 3.05358 0.00001 0.00042 0.00022 0.00064 3.05422 D55 0.01722 -0.00000 0.00070 -0.00058 0.00013 0.01735 D56 3.10873 0.00000 0.00012 0.00029 0.00041 3.10914 D57 -3.02055 -0.00000 0.00084 -0.00094 -0.00010 -3.02065 D58 0.07096 0.00000 0.00025 -0.00007 0.00018 0.07114 D59 3.13639 -0.00001 0.00060 -0.00101 -0.00041 3.13598 D60 -0.04778 0.00000 0.00008 0.00020 0.00028 -0.04750 D61 0.05482 -0.00002 -0.00002 -0.00117 -0.00119 0.05363 D62 -3.12935 -0.00001 -0.00054 0.00004 -0.00050 -3.12986 D63 -3.10535 0.00001 -0.00048 0.00082 0.00034 -3.10501 D64 0.07794 0.00001 -0.00058 0.00048 -0.00010 0.07784 D65 0.07943 -0.00000 0.00006 -0.00041 -0.00036 0.07908 D66 -3.02046 -0.00001 -0.00004 -0.00075 -0.00080 -3.02126 D67 -0.03502 0.00000 -0.00005 0.00039 0.00033 -0.03468 D68 3.06283 0.00001 0.00005 0.00074 0.00079 3.06363 D69 3.05048 0.00000 -0.00071 0.00074 0.00004 3.05051 D70 -0.03988 -0.00000 -0.00011 -0.00015 -0.00026 -0.04014 D71 0.06505 -0.00002 -0.00155 -0.00095 -0.00250 0.06255 D72 -3.14020 -0.00001 -0.00136 -0.00064 -0.00200 3.14098 D73 -3.06873 -0.00001 -0.00090 -0.00059 -0.00148 -3.07021 D74 0.00921 -0.00001 -0.00070 -0.00028 -0.00099 0.00822 D75 0.00598 -0.00001 0.00064 -0.00067 -0.00003 0.00595 D76 3.13316 -0.00000 0.00042 -0.00020 0.00022 3.13338 D77 -3.11922 -0.00000 0.00038 -0.00034 0.00004 -3.11918 D78 0.00796 0.00000 0.00017 0.00012 0.00029 0.00825 D79 -2.97834 -0.00001 -0.00088 -0.00056 -0.00143 -2.97977 D80 0.16029 -0.00001 -0.00097 -0.00056 -0.00153 0.15876 D81 0.17845 -0.00001 -0.00065 -0.00105 -0.00170 0.17676 D82 -2.96611 -0.00001 -0.00074 -0.00105 -0.00179 -2.96790 D83 -3.14013 -0.00000 -0.00016 0.00001 -0.00015 -3.14028 D84 0.01440 -0.00000 -0.00022 -0.00009 -0.00031 0.01409 D85 0.00443 -0.00000 -0.00007 0.00001 -0.00006 0.00438 D86 -3.12422 -0.00000 -0.00013 -0.00009 -0.00021 -3.12443 D87 3.14015 0.00000 0.00016 0.00000 0.00016 3.14031 D88 0.00107 0.00000 0.00018 -0.00002 0.00016 0.00122 D89 -0.00435 0.00000 0.00007 0.00000 0.00007 -0.00428 D90 3.13976 0.00000 0.00009 -0.00002 0.00006 3.13982 D91 -0.00148 -0.00000 0.00003 -0.00008 -0.00004 -0.00152 D92 -3.13889 -0.00000 -0.00002 -0.00000 -0.00002 -3.13891 D93 3.12744 0.00000 0.00009 0.00002 0.00011 3.12755 D94 -0.00997 0.00000 0.00004 0.00009 0.00013 -0.00984 D95 -0.00161 0.00000 -0.00000 0.00014 0.00014 -0.00148 D96 -3.14144 0.00000 -0.00002 0.00023 0.00021 -3.14123 D97 3.13581 0.00000 0.00005 0.00006 0.00011 3.13593 D98 -0.00401 0.00000 0.00003 0.00016 0.00019 -0.00382 D99 0.00170 -0.00000 0.00000 -0.00013 -0.00013 0.00157 D100 3.14140 -0.00000 -0.00001 -0.00003 -0.00003 3.14137 D101 3.14152 -0.00000 0.00002 -0.00022 -0.00020 3.14133 D102 -0.00196 -0.00000 0.00002 -0.00012 -0.00011 -0.00207 D103 0.00130 0.00000 -0.00003 0.00006 0.00002 0.00133 D104 3.14035 0.00000 -0.00005 0.00008 0.00003 3.14038 D105 -3.13839 -0.00000 -0.00003 -0.00004 -0.00007 -3.13845 D106 0.00066 -0.00000 -0.00005 -0.00002 -0.00006 0.00060 Item Value Threshold Converged? Maximum Force 0.000081 0.000002 NO RMS Force 0.000019 0.000001 NO Maximum Displacement 0.016748 0.000006 NO RMS Displacement 0.004314 0.000004 NO Predicted change in Energy=-5.204003D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.171121 5.338402 7.758523 2 9 0 -0.068337 7.414321 1.236056 3 9 0 2.953718 10.137982 4.858893 4 8 0 2.658782 5.910209 5.074484 5 1 0 1.710207 5.735054 5.005560 6 7 0 4.860943 6.181529 1.581394 7 7 0 4.830924 8.199899 2.603927 8 7 0 4.672467 7.205951 3.505928 9 7 0 1.852065 7.720124 8.777651 10 7 0 -0.035760 9.141828 15.999493 11 6 0 4.943487 7.533790 1.469534 12 6 0 4.682008 6.014669 2.879240 13 6 0 4.375964 7.497448 4.883494 14 6 0 2.864529 7.302816 5.167048 15 6 0 2.036306 8.090347 4.105595 16 6 0 1.297116 7.387539 3.150916 17 6 0 0.638722 8.102086 2.159055 18 6 0 0.650572 9.499286 2.124821 19 6 0 1.415368 10.191021 3.051014 20 6 0 2.104076 9.480017 3.998284 21 6 0 2.501590 7.834572 6.496091 22 6 0 2.163069 7.110567 7.621852 23 6 0 1.764827 5.495721 9.384271 24 6 0 1.637234 6.844177 9.763997 25 6 0 1.282296 7.314682 11.109638 26 6 0 1.239050 6.439448 12.203933 27 6 0 0.899845 6.905419 13.465348 28 6 0 0.600214 8.263024 13.644594 29 6 0 0.643860 9.148345 12.557411 30 6 0 0.983883 8.671971 11.301455 31 6 0 0.250458 8.747702 14.943456 32 1 0 5.098298 8.042461 0.527710 33 1 0 4.556589 5.080710 3.406054 34 1 0 1.265824 6.304694 3.125270 35 1 0 0.020887 9.999799 1.388099 36 1 0 2.504398 8.912384 6.618500 37 1 0 1.619687 4.617734 10.000433 38 1 0 1.481005 5.388651 12.084642 39 1 0 0.869406 6.226908 14.311222 40 1 0 0.410543 10.197855 12.703344 41 1 0 1.020123 9.346038 10.452503 42 1 0 4.671048 8.526375 5.076080 43 1 0 4.936586 6.822448 5.534186 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.201888 0.000000 3 F 5.661827 5.447577 0.000000 4 O 2.787264 4.942982 4.243528 0.000000 5 H 2.819323 4.493586 4.577511 0.967070 0.000000 6 N 6.789914 5.092822 5.480239 4.138213 4.674547 7 N 6.467811 5.146937 3.516381 4.008058 4.645662 8 N 5.275324 5.260319 3.658062 2.862559 3.631448 9 N 2.610176 7.788268 4.734590 4.200004 4.264891 10 N 9.340768 14.864199 11.577663 11.707251 11.641352 11 C 7.215063 5.018681 4.714737 4.566350 5.117912 12 C 5.528951 5.217745 4.889552 2.987215 3.664836 13 C 4.217654 5.750003 2.999301 2.346171 3.197998 14 C 3.324979 4.905796 2.853257 1.410764 1.953565 15 C 4.575506 3.622263 2.366836 2.465608 2.542377 16 C 5.117900 2.351992 3.636819 2.781502 2.518145 17 C 6.429638 1.350881 4.097951 4.169496 3.854025 18 C 7.166842 2.377775 3.631468 5.061116 4.857049 19 C 6.802921 3.633940 2.374397 4.895495 4.874713 20 C 5.594361 4.076320 1.376756 3.769540 3.898010 21 C 2.816702 5.869336 2.861911 2.397675 2.693686 22 C 1.777446 6.771251 4.174244 2.859314 2.990335 23 C 1.683115 8.569418 6.591138 4.420997 4.385587 24 C 2.564043 8.715492 6.053291 4.889517 4.886532 25 C 3.990697 9.966030 7.059497 6.347467 6.319660 26 C 4.673620 11.088461 8.400527 7.288674 7.248084 27 C 6.053059 12.278108 9.420134 8.630810 8.578720 28 C 6.757736 12.455484 9.286711 9.122512 9.069489 29 C 6.314864 11.475502 8.098272 8.398787 8.355722 30 C 5.007452 10.198093 6.894639 7.014825 6.985078 31 C 8.181414 13.775789 10.532754 10.547417 10.486596 32 H 8.256207 5.252659 5.267786 5.583089 6.070784 33 H 4.969996 5.616456 5.500540 2.659586 3.329937 34 H 4.818747 2.565226 4.533049 2.428043 2.014313 35 H 8.181347 2.591481 4.546098 6.105135 5.841907 36 H 3.766175 6.150923 2.190935 3.379478 3.650717 37 H 2.418595 9.353322 7.660823 5.197613 5.119117 38 H 4.381105 11.144309 8.771344 7.127516 7.091257 39 H 6.739567 13.162419 10.439703 9.413793 9.356506 40 H 7.152983 11.810000 8.246620 9.035374 8.992308 41 H 4.964219 9.479408 5.971134 6.588870 6.571500 42 H 4.858838 6.200340 2.365094 3.300536 4.069769 43 H 3.846800 6.623707 3.921805 2.496376 3.445489 6 7 8 9 10 6 N 0.000000 7 N 2.262806 0.000000 8 N 2.188331 1.351535 0.000000 9 N 7.950267 6.871583 6.000843 0.000000 10 N 15.512016 14.283313 13.490893 7.598692 0.000000 11 C 1.359388 1.320310 2.080343 7.937266 15.443393 12 C 1.320706 2.207533 1.346098 6.760800 14.289069 13 C 3.587578 2.428343 1.438949 4.645870 12.071981 14 C 4.254394 3.352768 2.457100 3.773021 11.363780 15 C 4.241904 3.174413 2.844486 4.690321 12.118741 16 C 4.076607 3.667005 3.398824 5.663809 13.036105 17 C 4.674332 4.216875 4.346058 6.739726 13.895817 18 C 5.387954 4.403781 4.831406 6.990647 13.896235 19 C 5.487057 3.978753 4.441429 6.252233 13.071714 20 C 4.931703 3.319432 3.465606 5.099322 12.195175 21 C 5.696783 4.550625 3.748192 2.374974 9.922788 22 C 6.680477 5.786507 4.821515 1.343188 8.896389 23 C 8.422657 7.917486 6.777475 2.307286 7.765139 24 C 8.819659 7.956395 6.964693 1.336531 6.852702 25 C 10.241005 9.258698 8.325953 2.434581 5.383903 26 C 11.225995 10.400041 9.382493 3.708817 4.830557 27 C 12.547616 11.623231 10.654250 4.852316 3.506961 28 C 12.961761 11.823672 10.976940 5.054603 2.592741 29 C 12.126777 10.839875 10.096134 4.217364 3.508540 30 C 10.757020 9.522056 8.747863 2.833608 4.830321 31 C 14.366159 13.173637 12.359135 6.452768 1.162957 32 H 2.151663 2.099274 3.122637 8.871496 16.338397 33 H 2.152631 3.232338 2.130740 6.567726 14.006322 34 H 3.914538 4.071061 3.544345 5.856325 13.247229 35 H 6.167876 5.277721 5.824773 7.947050 14.636672 36 H 6.195426 4.694374 4.159392 2.551265 9.721527 37 H 9.155950 8.823392 7.628691 3.342757 7.693936 38 H 11.062136 10.440738 9.331792 4.063206 5.631427 39 H 13.341025 12.515873 11.496790 5.815129 3.488029 40 H 12.634663 11.204009 10.569198 4.860885 3.489839 41 H 10.171656 8.799771 8.134771 2.478074 5.650282 42 H 4.212741 2.498737 2.051561 4.722111 11.910238 43 H 4.005129 3.239591 2.081025 4.565103 11.816362 11 12 13 14 15 11 C 0.000000 12 C 2.088869 0.000000 13 C 3.461001 2.511838 0.000000 14 C 4.248179 3.193215 1.550071 0.000000 15 C 3.963618 3.579403 2.535874 1.559756 0.000000 16 C 4.018016 3.662797 3.534575 2.555142 1.397052 17 C 4.396521 4.606967 4.664240 3.826365 2.396330 18 C 4.766727 5.381838 5.049374 4.356745 2.798006 19 C 4.691436 5.304938 4.402096 3.862564 2.431160 20 C 4.271373 4.461685 3.142555 2.585440 1.395454 21 C 5.596391 4.598682 2.495475 1.476767 2.448750 22 C 6.764677 5.480731 3.541918 2.560287 3.652410 23 C 8.769302 7.148054 5.575117 4.718040 5.888140 24 C 8.955723 7.573546 5.634422 4.780015 5.807728 25 C 10.314259 8.999307 6.954786 6.149632 7.087087 26 C 11.408232 9.949085 8.034202 7.273605 8.303262 27 C 12.674598 11.276696 9.278044 8.536960 9.502661 28 C 12.947119 11.730686 9.570751 8.827113 9.648040 29 C 12.001441 10.945024 8.691551 7.934407 8.630843 30 C 10.660233 9.574501 7.353634 6.560668 7.295634 31 C 14.319381 13.139765 10.944668 10.222486 11.003663 32 H 1.081547 3.132879 4.448782 5.201947 4.709495 33 H 3.149191 1.079603 2.838324 3.301806 3.987367 34 H 4.216319 3.437290 3.766562 2.778663 2.177898 35 H 5.506344 6.311167 6.119334 5.444307 3.884934 36 H 5.861870 5.207763 2.918055 2.197069 2.685059 37 H 9.608708 7.876587 6.486361 5.667531 6.854321 38 H 11.369737 9.766153 8.042657 7.309670 8.442316 39 H 13.535694 12.052850 10.138652 9.420935 10.439774 40 H 12.403359 11.500325 9.174247 8.437953 9.000332 41 H 9.968488 9.047747 6.759646 5.959247 6.549246 42 H 3.750549 3.336899 1.087591 2.183776 2.841448 43 H 4.126433 2.786764 1.092393 2.158463 3.472760 16 17 18 19 20 16 C 0.000000 17 C 1.388469 0.000000 18 C 2.435234 1.397670 0.000000 19 C 2.807753 2.400504 1.386089 0.000000 20 C 2.397433 2.725568 2.371267 1.370097 0.000000 21 C 3.583405 4.727761 5.030461 4.312921 3.017374 22 C 4.562441 5.757508 6.181503 5.562448 4.329899 23 C 6.530884 7.763053 8.364789 7.891648 6.708096 24 C 6.644077 7.772676 8.147399 7.504314 6.356810 25 C 7.959070 9.008170 9.268145 8.557597 7.478994 26 C 9.102712 10.199232 10.549759 9.893499 8.793520 27 C 10.333333 11.372443 11.636057 10.932488 9.884534 28 C 10.553172 11.486732 11.586028 10.798408 9.838393 29 C 9.592149 10.450861 10.438493 9.594477 8.689125 30 C 8.257068 9.166645 9.219878 8.400207 7.432636 31 C 11.916775 12.806579 12.846881 12.036211 11.125150 32 H 4.664667 4.748963 4.945236 4.954527 4.803833 33 H 4.001340 5.102294 6.035093 6.009044 5.071436 34 H 1.083601 2.134818 3.403653 3.889913 3.398161 35 H 3.400028 2.139488 1.090769 2.178630 3.379781 36 H 3.975779 4.901426 4.896353 3.943077 2.710719 37 H 7.395388 8.636563 9.316330 8.910539 7.739653 38 H 9.156464 10.324216 10.806709 10.231007 9.083869 39 H 11.228643 12.298157 12.620012 11.950086 10.884109 40 H 9.996638 10.752969 10.604280 9.704494 8.897270 41 H 7.564762 8.394889 8.337286 7.460044 6.545980 42 H 4.048040 4.994868 5.081408 4.179880 2.942860 43 H 4.386918 5.612541 6.095830 5.469224 4.176695 21 22 23 24 25 21 C 0.000000 22 C 1.380623 0.000000 23 C 3.788750 2.423312 0.000000 24 C 3.522386 2.221767 1.406700 0.000000 25 C 4.800186 3.603064 2.553106 1.469050 0.000000 26 C 6.009978 4.722253 3.019529 2.505124 1.401922 27 C 7.211065 5.981994 4.403480 3.774585 2.421391 28 C 7.409448 6.328040 5.211972 4.259998 2.791163 29 C 6.474316 5.551601 4.966593 3.754883 2.421976 30 C 5.108444 4.167485 3.791310 2.476182 1.402882 31 C 8.789732 7.742362 6.616135 5.689759 4.220947 32 H 6.512117 7.733747 9.799825 9.935986 11.272476 33 H 4.621158 5.255684 6.610994 7.214976 8.663535 34 H 3.902574 4.655506 6.330761 6.670958 8.048011 35 H 6.077309 7.196964 9.341671 9.095394 10.164120 36 H 1.084745 2.090398 4.457582 3.863108 4.921027 37 H 4.837997 3.488141 1.082397 2.239030 2.935591 38 H 6.185145 4.831842 2.717356 2.743785 2.167881 39 H 8.144009 6.870377 5.060757 4.652724 3.406445 40 H 6.963303 6.198730 5.912732 4.625115 3.407718 41 H 4.486923 3.783680 4.064560 2.667241 2.151039 42 H 2.683573 3.843881 6.015936 5.831842 7.025358 43 H 2.806931 3.483355 5.161726 5.364466 6.684445 26 27 28 29 30 26 C 0.000000 27 C 1.386851 0.000000 28 C 2.410197 1.401785 0.000000 29 C 2.795947 2.433227 1.402735 0.000000 30 C 2.421515 2.794674 2.409304 1.385631 0.000000 31 C 3.716227 2.449595 1.429784 2.451222 3.715888 32 H 12.401516 13.649261 13.868455 12.875507 11.549816 33 H 9.500258 10.857750 11.428375 10.751857 9.380764 34 H 9.079703 10.363977 10.720741 9.871093 8.516660 35 H 11.451737 12.498308 12.392485 11.219028 10.048140 36 H 6.238075 7.313127 7.308460 6.227997 4.929486 37 H 2.884257 4.213942 5.254272 5.293091 4.305083 38 H 1.084871 2.131825 3.386925 3.880672 3.411847 39 H 2.149995 1.084807 2.159311 3.414896 3.879451 40 H 3.880910 3.414704 2.159976 1.084991 2.149962 41 H 3.400544 3.879216 3.396865 2.147392 1.084619 42 H 8.181696 9.339661 9.490020 8.519120 7.236827 43 H 7.635705 8.899747 9.309034 8.553536 7.232288 31 32 33 34 35 31 C 0.000000 32 H 15.225394 0.000000 33 H 12.849173 4.165367 0.000000 34 H 12.110689 4.945200 3.522231 0.000000 35 H 13.614997 5.509223 6.988718 4.268657 0.000000 36 H 8.626254 6.677035 5.404907 4.531751 5.891298 37 H 6.585203 10.656545 7.233642 7.087942 10.280812 38 H 4.579333 12.397184 9.212597 9.008651 11.739278 39 H 2.671558 14.531516 11.568569 11.193245 13.489322 40 H 2.673326 13.223722 11.393616 10.374378 11.323685 41 H 4.595546 10.808900 8.963931 7.937159 9.142719 42 H 10.814606 4.593951 3.830757 4.509665 6.115242 43 H 10.686476 5.155519 2.776148 4.421023 7.172845 36 37 38 39 40 36 H 0.000000 37 H 5.537527 0.000000 38 H 6.583520 2.226538 0.000000 39 H 8.310413 4.662109 2.456499 0.000000 40 H 6.562164 6.317081 4.965593 4.308625 0.000000 41 H 4.134091 4.787557 4.305484 4.964010 2.482633 42 H 2.687458 6.988385 8.315144 10.248311 8.894993 43 H 3.385130 5.984141 7.543559 9.691903 9.125528 41 42 43 41 H 0.000000 42 H 6.550345 0.000000 43 H 6.774735 1.784303 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3399410 0.0578071 0.0549435 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.1125999381 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2815.0678351681 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-19779.chk" B after Tr= 0.000546 -0.000148 -0.000364 Rot= 1.000000 -0.000001 -0.000008 -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= 36310323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 753. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 2061 1767. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 753. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 1717 544. Error on total polarization charges = 0.01016 SCF Done: E(RAPFD) = -1753.59186166 A.U. after 10 cycles NFock= 10 Conv=0.45D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000004606 0.000016260 -0.000007108 2 9 0.000000850 0.000014890 0.000004186 3 9 -0.000015260 -0.000051902 -0.000009262 4 8 0.000046695 0.000051075 -0.000033858 5 1 -0.000052496 -0.000006236 0.000016980 6 7 0.000081878 0.000000171 0.000018326 7 7 0.000071930 0.000016360 0.000024404 8 7 -0.000027942 0.000022694 0.000002165 9 7 -0.000013889 -0.000009513 0.000015483 10 7 0.000069847 0.000007030 -0.000011516 11 6 -0.000118452 -0.000014876 0.000001262 12 6 -0.000019887 -0.000010824 -0.000017144 13 6 0.000007999 0.000013694 -0.000009582 14 6 -0.000062079 -0.000076464 0.000024931 15 6 0.000012935 0.000060273 -0.000038640 16 6 -0.000012468 -0.000045808 -0.000010965 17 6 0.000017025 0.000035663 0.000028240 18 6 -0.000014767 -0.000021260 -0.000015466 19 6 -0.000030847 -0.000016692 -0.000047502 20 6 0.000073962 -0.000012034 0.000076118 21 6 0.000024242 0.000003467 -0.000007932 22 6 0.000018017 -0.000016805 0.000007855 23 6 0.000004734 -0.000012003 0.000028713 24 6 -0.000001522 0.000019762 -0.000024576 25 6 0.000011445 -0.000002128 -0.000012156 26 6 -0.000018094 0.000011649 0.000015176 27 6 0.000012624 0.000001604 -0.000028162 28 6 0.000057075 0.000016733 -0.000003688 29 6 0.000012483 -0.000020957 -0.000000921 30 6 -0.000008349 0.000011984 0.000006865 31 6 -0.000134229 -0.000018062 0.000017853 32 1 0.000003624 0.000000155 0.000000367 33 1 -0.000001504 -0.000010444 -0.000007864 34 1 0.000009221 0.000001452 -0.000006631 35 1 0.000004120 0.000015280 -0.000002656 36 1 -0.000006200 0.000010280 0.000001199 37 1 0.000005508 0.000000481 -0.000003977 38 1 -0.000000991 -0.000011044 -0.000002190 39 1 0.000000841 -0.000004339 0.000006905 40 1 0.000000122 0.000007222 0.000003180 41 1 0.000001184 0.000000073 -0.000001137 42 1 -0.000011848 0.000027563 0.000010099 43 1 0.000007070 -0.000004422 -0.000007373 ------------------------------------------------------------------- Cartesian Forces: Max 0.000134229 RMS 0.000029805 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000117613 RMS 0.000020611 Search for a local minimum. Step number 11 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 DE= -3.02D-07 DEPred=-5.20D-07 R= 5.81D-01 Trust test= 5.81D-01 RLast= 1.06D-02 DXMaxT set to 3.93D-01 ITU= 0 1 0 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00312 0.00377 0.00962 0.01163 0.01246 Eigenvalues --- 0.01355 0.01488 0.01541 0.01698 0.01789 Eigenvalues --- 0.01795 0.01836 0.01902 0.02023 0.02060 Eigenvalues --- 0.02064 0.02107 0.02123 0.02131 0.02141 Eigenvalues --- 0.02165 0.02166 0.02169 0.02197 0.02200 Eigenvalues --- 0.02213 0.02258 0.02291 0.02297 0.02363 Eigenvalues --- 0.02448 0.02503 0.02510 0.02866 0.03241 Eigenvalues --- 0.04438 0.05420 0.05518 0.06152 0.07322 Eigenvalues --- 0.08024 0.08465 0.09224 0.11905 0.12883 Eigenvalues --- 0.15628 0.15786 0.15995 0.16000 0.16000 Eigenvalues --- 0.16001 0.16006 0.16007 0.16052 0.16069 Eigenvalues --- 0.16194 0.16733 0.18999 0.22039 0.22331 Eigenvalues --- 0.22796 0.23017 0.23551 0.23561 0.23701 Eigenvalues --- 0.24014 0.24166 0.24801 0.24959 0.24985 Eigenvalues --- 0.25047 0.25186 0.25625 0.25893 0.26471 Eigenvalues --- 0.26888 0.28317 0.29740 0.33252 0.34235 Eigenvalues --- 0.34382 0.34843 0.34901 0.35066 0.35270 Eigenvalues --- 0.35305 0.35342 0.35384 0.35540 0.35725 Eigenvalues --- 0.35774 0.35879 0.36113 0.36363 0.37187 Eigenvalues --- 0.40415 0.41050 0.41559 0.42298 0.42561 Eigenvalues --- 0.43273 0.43840 0.44331 0.45392 0.45479 Eigenvalues --- 0.46356 0.46516 0.46681 0.46936 0.48127 Eigenvalues --- 0.48595 0.49623 0.51466 0.52017 0.52227 Eigenvalues --- 0.53840 0.54093 0.55507 0.55752 0.56896 Eigenvalues --- 0.59949 0.66518 1.26386 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 RFO step: Lambda=-1.06657785D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.76713 0.91300 -0.25230 -0.31412 -0.09175 RFO-DIIS coefs: -0.01894 -0.00844 0.00541 Iteration 1 RMS(Cart)= 0.00175851 RMS(Int)= 0.00000055 Iteration 2 RMS(Cart)= 0.00000132 RMS(Int)= 0.00000016 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35889 -0.00001 0.00016 -0.00011 0.00005 3.35894 R2 3.18063 0.00001 -0.00012 0.00008 -0.00004 3.18058 R3 2.55280 -0.00001 0.00005 -0.00005 -0.00000 2.55279 R4 2.60169 -0.00004 0.00005 -0.00008 -0.00003 2.60166 R5 1.82750 0.00005 -0.00014 0.00016 0.00001 1.82751 R6 2.66596 -0.00004 0.00034 -0.00027 0.00007 2.66603 R7 2.56887 -0.00001 0.00006 -0.00003 0.00002 2.56889 R8 2.49577 -0.00002 -0.00007 0.00007 -0.00000 2.49577 R9 2.55403 -0.00001 -0.00007 0.00009 0.00001 2.55404 R10 2.49502 0.00000 -0.00002 0.00000 -0.00002 2.49501 R11 2.54376 0.00002 0.00002 -0.00001 0.00001 2.54377 R12 2.71922 -0.00002 0.00001 -0.00004 -0.00003 2.71919 R13 2.53826 -0.00000 0.00006 -0.00004 0.00002 2.53828 R14 2.52568 -0.00003 0.00008 -0.00009 -0.00001 2.52566 R15 2.19767 -0.00003 0.00003 -0.00004 -0.00000 2.19767 R16 2.04383 0.00000 -0.00005 0.00005 -0.00000 2.04383 R17 2.04015 0.00001 -0.00006 0.00007 0.00000 2.04016 R18 2.92921 -0.00000 0.00005 0.00003 0.00008 2.92929 R19 2.05525 0.00002 -0.00004 0.00007 0.00003 2.05528 R20 2.06432 0.00000 -0.00005 0.00005 -0.00000 2.06432 R21 2.94751 -0.00002 -0.00018 0.00002 -0.00016 2.94735 R22 2.79069 -0.00000 -0.00003 0.00003 -0.00000 2.79068 R23 2.64005 0.00002 -0.00006 0.00003 -0.00003 2.64002 R24 2.63703 -0.00007 0.00001 -0.00003 -0.00002 2.63701 R25 2.62383 0.00001 0.00001 0.00002 0.00003 2.62386 R26 2.04771 -0.00000 -0.00003 0.00003 0.00000 2.04771 R27 2.64121 -0.00002 0.00010 -0.00012 -0.00002 2.64120 R28 2.61933 -0.00001 0.00007 -0.00008 -0.00000 2.61932 R29 2.06125 0.00001 -0.00004 0.00004 0.00000 2.06126 R30 2.58911 0.00004 -0.00013 0.00012 -0.00001 2.58910 R31 2.60900 -0.00000 -0.00002 -0.00001 -0.00003 2.60897 R32 2.04987 0.00001 0.00000 0.00000 0.00001 2.04988 R33 2.65828 0.00001 0.00002 -0.00000 0.00002 2.65830 R34 2.04543 -0.00000 0.00000 -0.00000 -0.00000 2.04543 R35 2.77610 -0.00001 0.00009 -0.00010 -0.00002 2.77608 R36 2.64925 -0.00000 0.00005 -0.00004 0.00000 2.64925 R37 2.65106 0.00001 0.00003 -0.00002 0.00001 2.65107 R38 2.62077 -0.00002 0.00001 -0.00002 -0.00000 2.62076 R39 2.05011 0.00001 -0.00007 0.00007 0.00000 2.05011 R40 2.64899 0.00000 0.00002 -0.00002 -0.00000 2.64899 R41 2.04999 0.00001 -0.00004 0.00004 0.00000 2.04999 R42 2.65079 -0.00001 0.00005 -0.00004 0.00000 2.65079 R43 2.70190 0.00002 -0.00009 0.00010 0.00001 2.70191 R44 2.61846 -0.00000 -0.00003 0.00002 -0.00000 2.61846 R45 2.05034 0.00001 -0.00003 0.00004 0.00000 2.05034 R46 2.04963 0.00000 -0.00003 0.00003 -0.00000 2.04963 A1 1.55078 -0.00000 -0.00003 0.00001 -0.00001 1.55077 A2 1.90341 -0.00001 0.00008 -0.00017 -0.00009 1.90332 A3 1.78725 -0.00000 -0.00029 0.00029 -0.00000 1.78725 A4 1.78481 -0.00002 -0.00026 0.00024 -0.00002 1.78478 A5 1.91697 0.00001 0.00010 -0.00008 0.00002 1.91699 A6 2.11075 -0.00003 -0.00010 0.00006 -0.00004 2.11071 A7 2.24777 0.00002 -0.00002 0.00001 -0.00001 2.24776 A8 1.95500 0.00001 0.00002 -0.00002 -0.00000 1.95500 A9 2.01085 0.00002 0.00034 -0.00032 0.00002 2.01087 A10 2.15101 -0.00001 -0.00017 0.00015 -0.00002 2.15099 A11 2.12130 -0.00001 -0.00017 0.00017 -0.00000 2.12129 A12 1.92479 -0.00001 0.00012 -0.00013 -0.00002 1.92478 A13 2.22001 -0.00001 0.00001 0.00001 0.00002 2.22003 A14 2.13838 0.00002 -0.00012 0.00012 -0.00000 2.13838 A15 1.92902 -0.00001 0.00002 -0.00004 -0.00002 1.92900 A16 1.88101 0.00001 -0.00009 0.00007 -0.00002 1.88100 A17 1.91700 -0.00000 0.00017 -0.00012 0.00005 1.91704 A18 1.92939 -0.00002 0.00004 -0.00014 -0.00011 1.92928 A19 1.89006 0.00002 -0.00005 0.00015 0.00010 1.89016 A20 1.91757 0.00000 -0.00009 0.00009 -0.00000 1.91756 A21 1.82777 0.00004 -0.00003 0.00009 0.00006 1.82782 A22 1.95661 -0.00000 0.00028 -0.00024 0.00004 1.95665 A23 1.95914 0.00001 -0.00033 0.00029 -0.00004 1.95909 A24 1.90697 -0.00005 -0.00013 -0.00013 -0.00026 1.90670 A25 1.93805 -0.00004 -0.00031 -0.00004 -0.00034 1.93771 A26 1.87564 0.00003 0.00051 0.00001 0.00051 1.87615 A27 2.08517 0.00006 0.00017 -0.00010 0.00007 2.08525 A28 2.12864 -0.00009 -0.00012 0.00001 -0.00011 2.12853 A29 2.06477 0.00003 -0.00007 0.00009 0.00002 2.06478 A30 2.07163 -0.00004 0.00015 -0.00014 0.00001 2.07165 A31 2.13432 0.00002 -0.00009 0.00005 -0.00004 2.13427 A32 2.07564 0.00002 -0.00003 0.00007 0.00004 2.07568 A33 2.06493 0.00000 -0.00006 0.00005 -0.00001 2.06492 A34 2.09054 -0.00002 0.00020 -0.00019 0.00002 2.09055 A35 2.12696 0.00002 -0.00016 0.00017 0.00000 2.12697 A36 2.07968 -0.00001 0.00002 -0.00007 -0.00005 2.07962 A37 2.06049 0.00002 -0.00009 0.00014 0.00005 2.06054 A38 2.14224 -0.00001 0.00007 -0.00006 0.00001 2.14225 A39 2.07187 0.00001 0.00001 0.00007 0.00008 2.07195 A40 2.04635 -0.00004 -0.00008 0.00006 -0.00002 2.04632 A41 2.08793 0.00006 0.00004 0.00004 0.00008 2.08801 A42 2.14784 -0.00001 0.00003 -0.00009 -0.00006 2.14778 A43 2.22090 0.00005 -0.00014 0.00018 0.00004 2.22094 A44 2.04733 -0.00003 0.00009 -0.00006 0.00003 2.04736 A45 2.01493 -0.00003 0.00005 -0.00012 -0.00007 2.01486 A46 1.96855 0.00000 -0.00003 0.00003 -0.00000 1.96855 A47 2.19498 0.00003 -0.00001 0.00008 0.00007 2.19505 A48 2.11816 -0.00003 0.00004 -0.00011 -0.00006 2.11809 A49 1.95221 -0.00001 0.00012 -0.00009 0.00003 1.95224 A50 2.10181 0.00000 -0.00005 0.00002 -0.00002 2.10178 A51 2.22905 0.00001 -0.00007 0.00006 -0.00000 2.22905 A52 1.99815 0.00001 -0.00007 0.00007 -0.00001 1.99814 A53 2.10009 -0.00001 0.00011 -0.00011 -0.00000 2.10009 A54 2.18486 0.00000 -0.00004 0.00005 0.00001 2.18488 A55 2.12057 -0.00001 -0.00002 0.00000 -0.00002 2.12056 A56 2.07888 0.00001 0.00001 0.00001 0.00002 2.07890 A57 2.08373 -0.00000 0.00001 -0.00001 0.00000 2.08373 A58 2.10337 0.00000 0.00000 -0.00001 -0.00000 2.10336 A59 2.10830 -0.00000 0.00006 -0.00004 0.00002 2.10832 A60 2.07145 -0.00000 -0.00006 0.00004 -0.00002 2.07143 A61 2.08747 0.00001 -0.00006 0.00006 0.00000 2.08747 A62 2.10126 -0.00000 -0.00002 0.00001 -0.00001 2.10125 A63 2.09445 -0.00000 0.00008 -0.00007 0.00001 2.09446 A64 2.10075 -0.00000 0.00008 -0.00008 0.00000 2.10075 A65 2.09065 0.00000 -0.00006 0.00005 -0.00001 2.09064 A66 2.09179 0.00000 -0.00002 0.00003 0.00001 2.09179 A67 2.08652 0.00000 -0.00006 0.00005 -0.00001 2.08651 A68 2.09389 -0.00000 0.00008 -0.00007 0.00001 2.09390 A69 2.10277 -0.00000 -0.00002 0.00002 -0.00000 2.10277 A70 2.10453 -0.00000 0.00002 -0.00002 0.00000 2.10454 A71 2.07962 0.00000 0.00004 -0.00003 0.00001 2.07963 A72 2.09903 0.00000 -0.00006 0.00005 -0.00001 2.09901 A73 3.14181 0.00001 0.00001 0.00006 0.00007 3.14188 A74 3.13970 0.00012 0.00092 0.00118 0.00210 3.14181 D1 -0.00814 -0.00000 0.00022 -0.00041 -0.00019 -0.00833 D2 3.07496 -0.00001 0.00028 -0.00041 -0.00013 3.07482 D3 0.00125 0.00000 -0.00042 0.00059 0.00017 0.00142 D4 3.12774 0.00000 -0.00017 0.00026 0.00009 3.12783 D5 -2.88039 -0.00000 0.00074 -0.00089 -0.00015 -2.88054 D6 -0.81477 -0.00004 0.00070 -0.00111 -0.00041 -0.81518 D7 1.29842 0.00001 0.00132 -0.00106 0.00025 1.29867 D8 0.00257 0.00005 0.00060 -0.00002 0.00058 0.00315 D9 3.13555 -0.00000 0.00014 -0.00018 -0.00004 3.13551 D10 -0.01024 -0.00003 -0.00035 -0.00001 -0.00037 -0.01060 D11 3.13085 -0.00002 -0.00002 -0.00011 -0.00013 3.13072 D12 -0.01204 0.00003 0.00032 -0.00005 0.00027 -0.01177 D13 -3.03184 0.00002 0.00044 0.00002 0.00046 -3.03138 D14 0.00586 -0.00005 -0.00058 0.00005 -0.00054 0.00532 D15 -3.12728 0.00000 -0.00013 0.00021 0.00008 -3.12721 D16 0.01476 0.00000 0.00003 0.00004 0.00007 0.01483 D17 -3.12635 -0.00001 -0.00028 0.00013 -0.00016 -3.12651 D18 3.02226 0.00001 -0.00011 -0.00004 -0.00014 3.02212 D19 -0.11885 -0.00001 -0.00042 0.00005 -0.00037 -0.11923 D20 1.75673 -0.00002 0.00001 -0.00036 -0.00035 1.75638 D21 -0.35337 0.00001 0.00001 -0.00020 -0.00019 -0.35356 D22 -2.44205 -0.00000 0.00007 -0.00028 -0.00020 -2.44225 D23 -1.23771 -0.00002 0.00015 -0.00026 -0.00012 -1.23783 D24 2.93538 0.00000 0.00014 -0.00010 0.00004 2.93542 D25 0.84670 -0.00000 0.00021 -0.00018 0.00003 0.84672 D26 0.01301 0.00000 0.00005 0.00011 0.00016 0.01316 D27 -3.07300 0.00000 -0.00000 0.00010 0.00010 -3.07291 D28 -0.01225 0.00000 -0.00038 0.00035 -0.00002 -0.01228 D29 -3.14043 -0.00000 -0.00018 0.00000 -0.00017 -3.14061 D30 1.20754 0.00000 0.00086 -0.00009 0.00077 1.20831 D31 -0.89147 0.00001 0.00062 0.00020 0.00083 -0.89064 D32 -2.95733 0.00002 0.00027 0.00030 0.00057 -2.95676 D33 -2.99458 -0.00001 0.00079 -0.00012 0.00067 -2.99392 D34 1.18960 -0.00000 0.00055 0.00017 0.00072 1.19032 D35 -0.87626 0.00001 0.00020 0.00026 0.00046 -0.87580 D36 -0.89306 -0.00000 0.00067 -0.00001 0.00066 -0.89240 D37 -2.99207 -0.00000 0.00044 0.00028 0.00072 -2.99135 D38 1.22526 0.00002 0.00008 0.00037 0.00046 1.22572 D39 -0.08433 0.00000 -0.00034 -0.00018 -0.00052 -0.08486 D40 -3.12116 0.00001 -0.00014 -0.00015 -0.00029 -3.12145 D41 1.93374 0.00002 -0.00030 -0.00029 -0.00059 1.93315 D42 -1.10308 0.00003 -0.00010 -0.00026 -0.00036 -1.10344 D43 -2.24500 -0.00003 -0.00045 -0.00040 -0.00085 -2.24585 D44 1.00136 -0.00003 -0.00025 -0.00037 -0.00062 1.00074 D45 0.14423 0.00002 0.00076 0.00033 0.00109 0.14532 D46 -3.00634 0.00001 0.00038 0.00024 0.00062 -3.00573 D47 -1.89514 -0.00002 0.00122 0.00005 0.00127 -1.89386 D48 1.23748 -0.00003 0.00084 -0.00004 0.00080 1.23828 D49 2.30335 0.00005 0.00125 0.00023 0.00148 2.30483 D50 -0.84722 0.00004 0.00087 0.00013 0.00100 -0.84622 D51 -3.06669 0.00001 -0.00003 0.00009 0.00006 -3.06663 D52 0.01357 0.00000 0.00047 -0.00029 0.00017 0.01374 D53 -0.02603 -0.00001 -0.00023 0.00005 -0.00017 -0.02621 D54 3.05422 -0.00001 0.00027 -0.00033 -0.00006 3.05417 D55 0.01735 -0.00000 0.00034 -0.00046 -0.00012 0.01723 D56 3.10914 -0.00000 0.00011 -0.00023 -0.00013 3.10902 D57 -3.02065 0.00000 0.00053 -0.00042 0.00011 -3.02054 D58 0.07114 0.00000 0.00029 -0.00019 0.00010 0.07124 D59 3.13598 0.00000 0.00056 -0.00062 -0.00006 3.13592 D60 -0.04750 0.00000 0.00003 0.00015 0.00018 -0.04733 D61 0.05363 0.00001 0.00009 -0.00026 -0.00017 0.05346 D62 -3.12986 0.00001 -0.00044 0.00051 0.00007 -3.12979 D63 -3.10501 0.00000 -0.00042 0.00056 0.00014 -3.10487 D64 0.07784 -0.00000 -0.00050 0.00044 -0.00006 0.07778 D65 0.07908 -0.00000 0.00013 -0.00023 -0.00010 0.07897 D66 -3.02126 -0.00001 0.00005 -0.00035 -0.00030 -3.02156 D67 -0.03468 -0.00000 -0.00008 0.00010 0.00002 -0.03466 D68 3.06363 0.00000 -0.00000 0.00023 0.00023 3.06386 D69 3.05051 -0.00000 -0.00038 0.00035 -0.00003 3.05048 D70 -0.04014 0.00000 -0.00014 0.00011 -0.00002 -0.04017 D71 0.06255 0.00000 -0.00090 0.00014 -0.00075 0.06179 D72 3.14098 -0.00000 -0.00084 0.00015 -0.00069 3.14029 D73 -3.07021 0.00001 -0.00052 0.00024 -0.00029 -3.07050 D74 0.00822 0.00000 -0.00047 0.00025 -0.00022 0.00800 D75 0.00595 -0.00000 0.00055 -0.00068 -0.00013 0.00582 D76 3.13338 -0.00000 0.00034 -0.00031 0.00003 3.13341 D77 -3.11918 -0.00000 0.00028 -0.00032 -0.00004 -3.11922 D78 0.00825 -0.00000 0.00007 0.00005 0.00012 0.00837 D79 -2.97977 -0.00001 -0.00044 -0.00024 -0.00068 -2.98045 D80 0.15876 -0.00001 -0.00053 -0.00016 -0.00069 0.15807 D81 0.17676 -0.00001 -0.00021 -0.00063 -0.00085 0.17591 D82 -2.96790 -0.00001 -0.00030 -0.00056 -0.00086 -2.96876 D83 -3.14028 -0.00000 -0.00013 0.00007 -0.00006 -3.14034 D84 0.01409 -0.00000 -0.00015 0.00004 -0.00011 0.01399 D85 0.00438 -0.00000 -0.00004 -0.00000 -0.00004 0.00433 D86 -3.12443 -0.00000 -0.00006 -0.00003 -0.00010 -3.12452 D87 3.14031 0.00000 0.00012 -0.00006 0.00007 3.14037 D88 0.00122 -0.00000 0.00015 -0.00012 0.00003 0.00125 D89 -0.00428 0.00000 0.00003 0.00002 0.00005 -0.00423 D90 3.13982 0.00000 0.00006 -0.00004 0.00002 3.13984 D91 -0.00152 0.00000 0.00003 -0.00001 0.00002 -0.00150 D92 -3.13891 -0.00000 -0.00001 -0.00001 -0.00002 -3.13893 D93 3.12755 0.00000 0.00005 0.00002 0.00008 3.12762 D94 -0.00984 -0.00000 0.00002 0.00001 0.00003 -0.00981 D95 -0.00148 -0.00000 -0.00001 -0.00000 -0.00001 -0.00149 D96 -3.14123 -0.00001 -0.00002 -0.00004 -0.00006 -3.14129 D97 3.13593 -0.00000 0.00002 0.00001 0.00003 3.13596 D98 -0.00382 -0.00000 0.00002 -0.00004 -0.00002 -0.00384 D99 0.00157 0.00000 0.00001 0.00002 0.00002 0.00160 D100 3.14137 0.00000 0.00000 0.00000 0.00000 3.14137 D101 3.14133 0.00001 0.00001 0.00006 0.00007 3.14140 D102 -0.00207 0.00000 0.00001 0.00004 0.00005 -0.00202 D103 0.00133 -0.00000 -0.00002 -0.00003 -0.00004 0.00128 D104 3.14038 -0.00000 -0.00004 0.00003 -0.00001 3.14037 D105 -3.13845 -0.00000 -0.00001 -0.00001 -0.00002 -3.13848 D106 0.00060 0.00000 -0.00004 0.00005 0.00001 0.00061 Item Value Threshold Converged? Maximum Force 0.000118 0.000002 NO RMS Force 0.000021 0.000001 NO Maximum Displacement 0.007517 0.000006 NO RMS Displacement 0.001758 0.000004 NO Predicted change in Energy=-4.108335D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.170259 5.337988 7.758912 2 9 0 -0.064947 7.413844 1.232193 3 9 0 2.951930 10.137379 4.859431 4 8 0 2.657036 5.909741 5.074441 5 1 0 1.708481 5.734666 5.004942 6 7 0 4.861333 6.183272 1.581997 7 7 0 4.830540 8.201015 2.605780 8 7 0 4.671794 7.206460 3.507071 9 7 0 1.850661 7.719814 8.777704 10 7 0 -0.031783 9.142592 16.000669 11 6 0 4.943339 7.535647 1.470986 12 6 0 4.681751 6.015566 2.879643 13 6 0 4.374413 7.497079 4.884620 14 6 0 2.862726 7.302393 5.167022 15 6 0 2.035683 8.089804 4.104686 16 6 0 1.297920 7.387025 3.148901 17 6 0 0.640668 8.101615 2.156291 18 6 0 0.652413 9.498811 2.122211 19 6 0 1.415917 10.190473 3.049519 20 6 0 2.103471 9.479483 3.997633 21 6 0 2.499265 7.834140 6.495923 22 6 0 2.161493 7.110152 7.621903 23 6 0 1.764792 5.495495 9.384824 24 6 0 1.636695 6.843979 9.764327 25 6 0 1.282298 7.314609 11.110058 26 6 0 1.239194 6.439402 12.204381 27 6 0 0.900567 6.905492 13.465904 28 6 0 0.601354 8.263178 13.645231 29 6 0 0.644850 9.148473 12.558019 30 6 0 0.984283 8.671977 11.301950 31 6 0 0.252119 8.747948 14.944202 32 1 0 5.098489 8.044925 0.529546 33 1 0 4.556344 5.081255 3.405838 34 1 0 1.266847 6.304176 3.123103 35 1 0 0.023815 9.999370 1.384589 36 1 0 2.501410 8.911974 6.618192 37 1 0 1.620387 4.617569 10.001245 38 1 0 1.480759 5.388522 12.085035 39 1 0 0.870220 6.226990 14.311790 40 1 0 0.411862 10.198048 12.704010 41 1 0 1.020393 9.346025 10.452978 42 1 0 4.669329 8.525917 5.078018 43 1 0 4.934630 6.821718 5.535283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.204401 0.000000 3 F 5.661463 5.447572 0.000000 4 O 2.787515 4.943115 4.243361 0.000000 5 H 2.820451 4.494254 4.577251 0.967078 0.000000 6 N 6.790484 5.089686 5.479267 4.138950 4.675284 7 N 6.467518 5.145111 3.515342 4.008533 4.646085 8 N 5.275133 5.258783 3.657472 2.863107 3.631945 9 N 2.610206 7.790886 4.733950 4.200090 4.265531 10 N 9.340801 14.869350 11.576672 11.707414 11.642530 11 C 7.215102 5.015455 4.713415 4.566798 5.118270 12 C 5.529374 5.215402 4.888884 2.987944 3.665534 13 C 4.216815 5.749353 2.999213 2.346285 3.198089 14 C 3.325100 4.905769 2.853019 1.410800 1.953541 15 C 4.576459 3.622262 2.366794 2.465599 2.542479 16 C 5.119740 2.351997 3.636772 2.781595 2.518679 17 C 6.431691 1.350880 4.097955 4.169611 3.854541 18 C 7.168591 2.377776 3.631518 5.061185 4.857386 19 C 6.803972 3.633910 2.374434 4.895442 4.874782 20 C 5.594968 4.076341 1.376738 3.769484 3.897993 21 C 2.816765 5.870152 2.861454 2.397668 2.693725 22 C 1.777474 6.773304 4.173745 2.859390 2.990930 23 C 1.683093 8.572829 6.590566 4.421211 4.386769 24 C 2.564057 8.718810 6.052631 4.889676 4.887482 25 C 3.990699 9.969811 7.058756 6.347616 6.320624 26 C 4.673562 11.092305 8.399809 7.288817 7.249055 27 C 6.053011 12.282277 9.419372 8.630954 8.579711 28 C 6.757732 12.459889 9.285909 9.122660 9.070485 29 C 6.314910 11.479855 8.097457 8.398941 8.356695 30 C 5.007508 10.202146 6.893844 7.014978 6.986027 31 C 8.181410 13.780404 10.531956 10.547569 10.487599 32 H 8.256257 5.249099 5.266307 5.583527 6.071130 33 H 4.970772 5.614448 5.500134 2.660450 3.330826 34 H 4.820829 2.565265 4.532967 2.428152 2.015117 35 H 8.183380 2.591534 4.546145 6.105238 5.842325 36 H 3.766202 6.151387 2.190394 3.379465 3.650561 37 H 2.418557 9.357124 7.660258 5.197860 5.120421 38 H 4.381016 11.147884 8.770709 7.127673 7.092206 39 H 6.739483 13.166587 10.438954 9.413925 9.357483 40 H 7.153051 11.814470 8.245789 9.035524 8.993256 41 H 4.964327 9.483362 5.970330 6.589029 6.572402 42 H 4.857514 6.200035 2.365175 3.300562 4.069772 43 H 3.845482 6.622912 3.921924 2.496299 3.445429 6 7 8 9 10 6 N 0.000000 7 N 2.262823 0.000000 8 N 2.188321 1.351541 0.000000 9 N 7.950051 6.870508 6.000158 0.000000 10 N 15.511231 14.281170 13.489338 7.598627 0.000000 11 C 1.359400 1.320301 2.080323 7.936416 15.441691 12 C 1.320704 2.207561 1.346104 6.760670 14.288353 13 C 3.587547 2.428309 1.438935 4.644894 12.070163 14 C 4.254324 3.352577 2.457106 3.773001 11.363645 15 C 4.240652 3.173376 2.843682 4.691292 12.120116 16 C 4.074571 3.665646 3.397635 5.665659 13.039098 17 C 4.671603 4.215086 4.344639 6.741882 13.899736 18 C 5.385131 4.401688 4.829921 6.992583 13.899878 19 C 5.484722 3.976744 4.440093 6.253421 13.073875 20 C 4.930123 3.317927 3.464616 5.099944 12.196135 21 C 5.696613 4.550017 3.747947 2.374928 9.922623 22 C 6.680472 5.785783 4.821072 1.343198 8.896348 23 C 8.422928 7.916696 6.776876 2.307284 7.765205 24 C 8.819601 7.955312 6.963942 1.336523 6.852693 25 C 10.240769 9.257347 8.325010 2.434564 5.383903 26 C 11.225887 10.398758 9.381595 3.708835 4.830572 27 C 12.547371 11.621763 10.653220 4.852321 3.506983 28 C 12.961290 11.821986 10.975765 5.054585 2.592744 29 C 12.126179 10.838115 10.094917 4.217325 3.508519 30 C 10.756517 9.520444 8.746749 2.833557 4.830304 31 C 14.365616 13.171853 12.357899 6.452758 1.162957 32 H 2.151662 2.099264 3.122619 8.870524 16.336469 33 H 2.152639 3.232364 2.130745 6.568079 14.006254 34 H 3.912794 4.070077 3.543334 5.858274 13.250463 35 H 6.164670 5.275414 5.823143 7.949333 14.641277 36 H 6.195023 4.693587 4.159137 2.551120 9.721169 37 H 9.156358 8.822645 7.628089 3.342753 7.694062 38 H 11.062266 10.439704 9.331081 4.063273 5.631431 39 H 13.340860 12.514455 11.495794 5.815144 3.488073 40 H 12.633899 11.202102 10.567890 4.860830 3.489810 41 H 10.171044 8.798112 8.133639 2.477993 5.650252 42 H 4.212720 2.498701 2.051547 4.720421 11.907353 43 H 4.005178 3.239642 2.081046 4.564070 11.814230 11 12 13 14 15 11 C 0.000000 12 C 2.088873 0.000000 13 C 3.460933 2.511826 0.000000 14 C 4.247828 3.193255 1.550113 0.000000 15 C 3.962062 3.578390 2.535603 1.559672 0.000000 16 C 4.015790 3.661109 3.534069 2.555112 1.397039 17 C 4.393511 4.604910 4.663700 3.826330 2.396341 18 C 4.763418 5.379801 5.048873 4.356674 2.798024 19 C 4.688558 5.303242 4.401666 3.862394 2.431110 20 C 4.269343 4.460510 3.142268 2.585278 1.395444 21 C 5.595766 4.598689 2.495213 1.476766 2.449140 22 C 6.764133 5.480771 3.541108 2.560298 3.653268 23 C 8.768935 7.148182 5.573894 4.718071 5.889285 24 C 8.954989 7.573475 5.633222 4.780012 5.808857 25 C 10.313282 8.999084 6.953456 6.149599 7.088283 26 C 11.407375 9.948948 8.032881 7.273584 8.304413 27 C 12.673562 11.276447 9.276639 8.536922 9.503868 28 C 12.945825 11.730272 9.569284 8.827057 9.649319 29 C 12.000022 10.944526 8.690098 7.934344 8.632152 30 C 10.658951 9.574082 7.352244 6.560613 7.296916 31 C 14.317988 13.139297 10.943179 10.222433 11.004970 32 H 1.081547 3.132878 4.448718 5.201555 4.707910 33 H 3.149200 1.079604 2.838327 3.302055 3.986664 34 H 4.214571 3.435715 3.766022 2.778646 2.177861 35 H 5.502646 6.308903 6.118773 5.444255 3.884969 36 H 5.860975 5.207669 2.918106 2.197087 2.685252 37 H 9.608461 7.876774 6.485067 5.667574 6.855530 38 H 11.369154 9.766206 8.041469 7.309695 8.443390 39 H 13.534738 12.052654 10.137260 9.420900 10.440946 40 H 12.401754 11.499709 9.172781 8.437875 9.001659 41 H 9.967104 9.047259 6.758303 5.959190 6.550550 42 H 3.750519 3.336895 1.087605 2.183746 2.841419 43 H 4.126534 2.786799 1.092391 2.158576 3.472542 16 17 18 19 20 16 C 0.000000 17 C 1.388486 0.000000 18 C 2.435243 1.397660 0.000000 19 C 2.807690 2.400458 1.386086 0.000000 20 C 2.397423 2.725592 2.371318 1.370094 0.000000 21 C 3.584090 4.728460 5.031038 4.313195 3.017492 22 C 4.564008 5.759238 6.183011 5.563359 4.330408 23 C 6.533192 7.765772 8.367166 7.893075 6.708852 24 C 6.646318 7.775342 8.149778 7.505760 6.357557 25 C 7.961502 9.011160 9.270862 8.559249 7.479813 26 C 9.105117 10.202220 10.552461 9.895113 8.794304 27 C 10.335876 11.375659 11.638997 10.934248 9.885372 28 C 10.555842 11.490143 11.589192 10.800328 9.839304 29 C 9.594827 10.454276 10.441690 9.596452 8.690073 30 C 8.259642 9.169867 9.222873 8.402069 7.433552 31 C 11.919519 12.810128 12.850193 12.038222 11.126097 32 H 4.662422 4.745701 4.941453 4.951260 4.801636 33 H 3.999990 5.100633 6.033504 6.007774 5.070623 34 H 1.083603 2.134857 3.403676 3.889852 3.398134 35 H 3.400071 2.139511 1.090771 2.178637 3.379830 36 H 3.976159 4.901796 4.896633 3.943132 2.710674 37 H 7.397871 8.639545 9.318941 8.912102 7.740474 38 H 9.158709 10.326984 10.809185 10.232473 9.084592 39 H 11.231149 12.301345 12.622919 11.951809 10.884919 40 H 9.999353 10.756475 10.607604 9.706564 8.898252 41 H 7.567314 8.398081 8.340289 7.461953 6.546934 42 H 4.047835 4.994660 5.081233 4.179742 2.942813 43 H 4.386349 5.611937 6.095348 5.468901 4.176547 21 22 23 24 25 21 C 0.000000 22 C 1.380609 0.000000 23 C 3.788728 2.423299 0.000000 24 C 3.522345 2.221766 1.406712 0.000000 25 C 4.800121 3.603056 2.553117 1.469040 0.000000 26 C 6.009955 4.722250 3.019456 2.505105 1.401923 27 C 7.211024 5.981987 4.403429 3.774565 2.421386 28 C 7.409368 6.328031 5.211978 4.259984 2.791159 29 C 6.474205 5.551594 4.966657 3.754885 2.421980 30 C 5.108330 4.167477 3.791386 2.476187 1.402885 31 C 8.789660 7.742360 6.616140 5.689749 4.220947 32 H 6.511379 7.733128 9.799443 9.935164 11.271375 33 H 4.621534 5.256133 6.611553 7.215396 8.663847 34 H 3.903275 4.657165 6.333329 6.673382 8.050631 35 H 6.077978 7.198704 9.344499 9.098236 10.167422 36 H 1.084748 2.090345 4.457486 3.862966 4.920840 37 H 4.837979 3.488127 1.082396 2.239039 2.935607 38 H 6.185190 4.831869 2.717215 2.743785 2.167897 39 H 8.143986 6.870368 5.060666 4.652696 3.406437 40 H 6.963164 6.198720 5.912818 4.625120 3.407722 41 H 4.486774 3.783678 4.064684 2.667265 2.151046 42 H 2.682944 3.842523 6.014014 5.829862 7.023158 43 H 2.806926 3.482451 5.160010 5.362993 6.682858 26 27 28 29 30 26 C 0.000000 27 C 1.386849 0.000000 28 C 2.410196 1.401784 0.000000 29 C 2.795955 2.433230 1.402735 0.000000 30 C 2.421519 2.794670 2.409298 1.385631 0.000000 31 C 3.716224 2.449590 1.429788 2.451229 3.715889 32 H 12.400549 13.648085 13.866977 12.873884 11.548358 33 H 9.500653 10.858061 11.428550 10.751952 9.380911 34 H 9.082326 10.366739 10.723606 9.873932 8.519381 35 H 11.455061 12.501959 12.396421 11.222979 10.051792 36 H 6.237973 7.312991 7.308243 6.227704 4.929184 37 H 2.884127 4.213857 5.254286 5.293189 4.305193 38 H 1.084871 2.131811 3.386917 3.880681 3.411860 39 H 2.149985 1.084808 2.159317 3.414903 3.879447 40 H 3.880919 3.414710 2.159983 1.084991 2.149961 41 H 3.400550 3.879212 3.396856 2.147384 1.084619 42 H 8.179512 9.337344 9.487602 8.516715 7.234517 43 H 7.634087 8.898058 9.307328 8.551890 7.230709 31 32 33 34 35 31 C 0.000000 32 H 15.223792 0.000000 33 H 12.849312 4.165371 0.000000 34 H 12.113631 4.943503 3.520832 0.000000 35 H 13.619152 5.504840 6.986925 4.268727 0.000000 36 H 8.626045 6.675942 5.405218 4.532152 5.891648 37 H 6.585211 10.656315 7.234241 7.090731 10.283948 38 H 4.579315 12.396523 9.213148 9.011126 11.742324 39 H 2.671557 14.530430 11.568925 11.195981 13.492954 40 H 2.673345 13.221875 11.393608 10.377235 11.327813 41 H 4.595545 10.807323 8.964005 7.939814 9.146349 42 H 10.812152 4.593923 3.830750 4.509402 6.115005 43 H 10.684757 5.155627 2.776121 4.420304 7.172297 36 37 38 39 40 36 H 0.000000 37 H 5.537432 0.000000 38 H 6.583526 2.226218 0.000000 39 H 8.310317 4.661951 2.456466 0.000000 40 H 6.561812 6.317216 4.965603 4.308637 0.000000 41 H 4.133690 4.787728 4.305505 4.964007 2.482620 42 H 2.687201 6.986372 8.313153 10.246016 8.892570 43 H 3.385620 5.982249 7.542051 9.690212 9.123908 41 42 43 41 H 0.000000 42 H 6.548092 0.000000 43 H 6.773264 1.784312 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3401207 0.0577970 0.0549377 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.1549500631 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2815.1101762641 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-19779.chk" B after Tr= -0.000045 -0.000133 0.000070 Rot= 1.000000 0.000004 -0.000003 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36289452. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2685. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2318 24. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1487. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2318 24. Error on total polarization charges = 0.01016 SCF Done: E(RAPFD) = -1753.59186200 A.U. after 8 cycles NFock= 8 Conv=0.58D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000010362 0.000029260 -0.000028023 2 9 -0.000006889 0.000013237 0.000003276 3 9 -0.000012645 -0.000026366 -0.000008975 4 8 0.000046870 0.000064744 -0.000040585 5 1 -0.000049549 -0.000006168 0.000025819 6 7 0.000012408 0.000009037 0.000009131 7 7 0.000016620 -0.000000123 0.000016608 8 7 -0.000004895 0.000018790 0.000010167 9 7 -0.000012438 -0.000014988 0.000018593 10 7 -0.000005282 -0.000009768 -0.000024200 11 6 -0.000025755 -0.000026066 -0.000000191 12 6 0.000008542 0.000000236 -0.000012188 13 6 0.000019147 0.000023277 -0.000015101 14 6 -0.000039186 -0.000104162 0.000034239 15 6 -0.000003092 0.000076212 -0.000033397 16 6 -0.000021261 -0.000049852 -0.000007120 17 6 0.000033419 0.000033437 0.000028533 18 6 -0.000010688 -0.000025194 -0.000016398 19 6 -0.000027543 -0.000001468 -0.000038001 20 6 0.000047201 -0.000026976 0.000061438 21 6 0.000009644 0.000010123 0.000000642 22 6 0.000005084 -0.000020855 -0.000000052 23 6 -0.000011339 -0.000014098 0.000035743 24 6 0.000007300 0.000019712 -0.000027920 25 6 0.000007599 -0.000005198 -0.000009292 26 6 -0.000011991 0.000014814 0.000018969 27 6 0.000005082 -0.000000593 -0.000029803 28 6 -0.000009078 0.000002081 -0.000010325 29 6 0.000004463 -0.000024588 -0.000002503 30 6 -0.000000288 0.000013615 0.000008355 31 6 0.000012375 0.000015508 0.000041001 32 1 0.000000319 0.000000378 -0.000000598 33 1 -0.000003444 -0.000010954 -0.000007800 34 1 0.000009699 0.000001929 -0.000003730 35 1 0.000004245 0.000013193 -0.000000401 36 1 -0.000003124 0.000003273 0.000001026 37 1 0.000005346 0.000000970 -0.000003904 38 1 0.000000088 -0.000009079 -0.000002309 39 1 -0.000001672 -0.000003396 0.000007290 40 1 -0.000002000 0.000006008 0.000003322 41 1 0.000002606 -0.000000988 -0.000001570 42 1 -0.000007314 0.000018469 0.000005690 43 1 0.000001055 -0.000007422 -0.000005457 ------------------------------------------------------------------- Cartesian Forces: Max 0.000104162 RMS 0.000022588 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000056139 RMS 0.000011618 Search for a local minimum. Step number 12 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 DE= -3.38D-07 DEPred=-4.11D-07 R= 8.22D-01 Trust test= 8.22D-01 RLast= 4.88D-03 DXMaxT set to 3.93D-01 ITU= 0 0 1 0 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00287 0.00465 0.00956 0.01164 0.01229 Eigenvalues --- 0.01337 0.01497 0.01552 0.01718 0.01792 Eigenvalues --- 0.01807 0.01836 0.01945 0.02023 0.02061 Eigenvalues --- 0.02064 0.02120 0.02124 0.02131 0.02164 Eigenvalues --- 0.02166 0.02168 0.02191 0.02197 0.02200 Eigenvalues --- 0.02257 0.02266 0.02295 0.02310 0.02390 Eigenvalues --- 0.02450 0.02500 0.02536 0.03007 0.03225 Eigenvalues --- 0.05396 0.05521 0.06080 0.06677 0.07196 Eigenvalues --- 0.07905 0.08463 0.09224 0.11895 0.12843 Eigenvalues --- 0.15607 0.15782 0.15998 0.16000 0.16000 Eigenvalues --- 0.16004 0.16006 0.16009 0.16063 0.16072 Eigenvalues --- 0.16206 0.16573 0.18912 0.22038 0.22335 Eigenvalues --- 0.22747 0.23006 0.23557 0.23689 0.23755 Eigenvalues --- 0.24003 0.24238 0.24788 0.24952 0.25003 Eigenvalues --- 0.25033 0.25245 0.25602 0.25894 0.26325 Eigenvalues --- 0.26834 0.28248 0.30271 0.33085 0.34328 Eigenvalues --- 0.34386 0.34828 0.34904 0.34997 0.35268 Eigenvalues --- 0.35305 0.35354 0.35385 0.35541 0.35731 Eigenvalues --- 0.35774 0.35874 0.36031 0.36221 0.37114 Eigenvalues --- 0.40364 0.41041 0.41559 0.42293 0.42482 Eigenvalues --- 0.43196 0.44016 0.44452 0.45413 0.45465 Eigenvalues --- 0.46331 0.46504 0.46723 0.47042 0.48127 Eigenvalues --- 0.48586 0.49690 0.51241 0.51658 0.52194 Eigenvalues --- 0.53843 0.54073 0.55143 0.55877 0.56948 Eigenvalues --- 0.60187 0.67072 1.26436 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-3.18178637D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.19365 -0.06814 0.32736 -0.28542 -0.16007 RFO-DIIS coefs: -0.01033 0.00028 0.00485 -0.00218 Iteration 1 RMS(Cart)= 0.00178105 RMS(Int)= 0.00000047 Iteration 2 RMS(Cart)= 0.00000133 RMS(Int)= 0.00000009 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35894 -0.00003 0.00007 -0.00008 -0.00001 3.35892 R2 3.18058 0.00002 -0.00016 0.00013 -0.00003 3.18056 R3 2.55279 -0.00000 0.00006 -0.00005 0.00001 2.55280 R4 2.60166 -0.00003 0.00003 -0.00009 -0.00006 2.60160 R5 1.82751 0.00005 -0.00007 0.00011 0.00004 1.82755 R6 2.66603 -0.00006 0.00015 -0.00015 0.00000 2.66603 R7 2.56889 -0.00002 0.00004 -0.00003 0.00001 2.56890 R8 2.49577 -0.00001 0.00006 -0.00005 0.00001 2.49578 R9 2.55404 -0.00001 0.00003 -0.00002 0.00001 2.55405 R10 2.49501 0.00001 -0.00001 0.00000 -0.00001 2.49500 R11 2.54377 0.00002 -0.00005 0.00005 0.00001 2.54378 R12 2.71919 -0.00001 0.00005 -0.00006 -0.00001 2.71918 R13 2.53828 -0.00000 0.00008 -0.00005 0.00002 2.53830 R14 2.52566 -0.00003 0.00003 -0.00005 -0.00002 2.52565 R15 2.19767 -0.00002 0.00002 -0.00002 -0.00001 2.19766 R16 2.04383 0.00000 0.00000 -0.00000 0.00000 2.04383 R17 2.04016 0.00001 -0.00002 0.00003 0.00001 2.04016 R18 2.92929 0.00002 0.00015 -0.00000 0.00015 2.92944 R19 2.05528 0.00002 -0.00000 0.00004 0.00004 2.05532 R20 2.06432 0.00000 -0.00001 0.00001 -0.00000 2.06432 R21 2.94735 0.00001 -0.00028 0.00016 -0.00012 2.94723 R22 2.79068 -0.00000 -0.00003 0.00001 -0.00003 2.79065 R23 2.64002 0.00001 -0.00007 0.00005 -0.00002 2.64000 R24 2.63701 -0.00005 -0.00000 -0.00005 -0.00005 2.63695 R25 2.62386 0.00000 0.00003 0.00000 0.00003 2.62389 R26 2.04771 -0.00000 -0.00000 0.00000 -0.00000 2.04771 R27 2.64120 -0.00002 -0.00001 -0.00003 -0.00004 2.64116 R28 2.61932 -0.00001 0.00009 -0.00010 -0.00000 2.61932 R29 2.06126 0.00000 -0.00000 0.00001 0.00001 2.06127 R30 2.58910 0.00003 -0.00002 0.00004 0.00003 2.58913 R31 2.60897 -0.00001 -0.00003 -0.00000 -0.00004 2.60894 R32 2.04988 0.00000 0.00000 0.00000 0.00001 2.04988 R33 2.65830 0.00001 0.00006 -0.00003 0.00003 2.65833 R34 2.04543 -0.00000 0.00001 -0.00001 -0.00000 2.04543 R35 2.77608 -0.00000 -0.00000 -0.00001 -0.00001 2.77607 R36 2.64925 0.00000 0.00001 -0.00000 0.00001 2.64926 R37 2.65107 0.00001 -0.00002 0.00003 0.00000 2.65107 R38 2.62076 -0.00002 0.00004 -0.00005 -0.00001 2.62076 R39 2.05011 0.00001 -0.00003 0.00004 0.00000 2.05011 R40 2.64899 -0.00000 -0.00001 0.00001 -0.00001 2.64898 R41 2.04999 0.00001 -0.00002 0.00003 0.00001 2.04999 R42 2.65079 -0.00001 0.00002 -0.00002 -0.00001 2.65078 R43 2.70191 0.00002 -0.00002 0.00004 0.00002 2.70193 R44 2.61846 -0.00000 0.00002 -0.00002 0.00000 2.61847 R45 2.05034 0.00001 -0.00002 0.00003 0.00000 2.05034 R46 2.04963 0.00000 -0.00000 0.00000 0.00000 2.04963 A1 1.55077 -0.00000 0.00001 -0.00001 -0.00000 1.55076 A2 1.90332 -0.00001 -0.00007 -0.00004 -0.00010 1.90321 A3 1.78725 -0.00000 0.00001 -0.00001 -0.00000 1.78725 A4 1.78478 -0.00001 0.00008 -0.00007 0.00001 1.78479 A5 1.91699 -0.00000 -0.00005 0.00005 -0.00001 1.91699 A6 2.11071 0.00000 0.00008 -0.00006 0.00002 2.11073 A7 2.24776 0.00000 -0.00007 0.00003 -0.00004 2.24772 A8 1.95500 0.00000 0.00002 -0.00002 -0.00000 1.95500 A9 2.01087 0.00001 -0.00007 0.00006 -0.00000 2.01087 A10 2.15099 -0.00000 0.00001 -0.00002 -0.00002 2.15097 A11 2.12129 -0.00000 0.00006 -0.00004 0.00001 2.12131 A12 1.92478 0.00000 0.00003 -0.00003 0.00000 1.92478 A13 2.22003 -0.00001 0.00007 -0.00008 -0.00001 2.22002 A14 2.13838 0.00001 -0.00010 0.00011 0.00001 2.13839 A15 1.92900 0.00001 0.00007 -0.00003 0.00005 1.92904 A16 1.88100 0.00001 -0.00007 0.00012 0.00005 1.88104 A17 1.91704 -0.00001 0.00007 -0.00012 -0.00005 1.91700 A18 1.92928 -0.00001 0.00002 -0.00010 -0.00008 1.92920 A19 1.89016 0.00000 -0.00002 0.00006 0.00003 1.89019 A20 1.91756 0.00001 -0.00008 0.00008 0.00000 1.91757 A21 1.82782 0.00002 -0.00002 0.00012 0.00009 1.82792 A22 1.95665 -0.00000 0.00002 0.00000 0.00002 1.95668 A23 1.95909 0.00001 -0.00027 0.00021 -0.00006 1.95904 A24 1.90670 -0.00002 -0.00014 -0.00013 -0.00027 1.90643 A25 1.93771 -0.00002 -0.00034 -0.00004 -0.00038 1.93733 A26 1.87615 0.00001 0.00072 -0.00017 0.00056 1.87671 A27 2.08525 0.00001 0.00002 -0.00000 0.00002 2.08527 A28 2.12853 -0.00004 0.00003 -0.00013 -0.00010 2.12843 A29 2.06478 0.00002 -0.00005 0.00010 0.00006 2.06484 A30 2.07165 -0.00003 0.00010 -0.00012 -0.00003 2.07162 A31 2.13427 0.00001 -0.00012 0.00006 -0.00005 2.13422 A32 2.07568 0.00002 0.00005 0.00004 0.00009 2.07576 A33 2.06492 0.00000 -0.00003 0.00002 -0.00001 2.06491 A34 2.09055 -0.00003 0.00012 -0.00013 -0.00001 2.09054 A35 2.12697 0.00002 -0.00009 0.00012 0.00003 2.12699 A36 2.07962 -0.00001 0.00006 -0.00011 -0.00005 2.07958 A37 2.06054 0.00002 -0.00008 0.00014 0.00007 2.06060 A38 2.14225 -0.00001 0.00003 -0.00004 -0.00001 2.14224 A39 2.07195 0.00000 -0.00007 0.00014 0.00007 2.07202 A40 2.04632 -0.00002 -0.00004 0.00003 -0.00002 2.04631 A41 2.08801 0.00003 0.00000 0.00009 0.00009 2.08810 A42 2.14778 -0.00001 0.00005 -0.00012 -0.00008 2.14771 A43 2.22094 -0.00000 -0.00011 0.00005 -0.00005 2.22088 A44 2.04736 0.00000 0.00009 -0.00001 0.00008 2.04744 A45 2.01486 0.00000 0.00001 -0.00004 -0.00003 2.01483 A46 1.96855 0.00001 -0.00004 0.00005 0.00001 1.96855 A47 2.19505 -0.00000 0.00003 -0.00001 0.00002 2.19506 A48 2.11809 -0.00000 0.00002 -0.00004 -0.00002 2.11807 A49 1.95224 -0.00001 0.00008 -0.00007 0.00001 1.95225 A50 2.10178 0.00000 -0.00005 0.00002 -0.00003 2.10175 A51 2.22905 0.00001 -0.00004 0.00006 0.00002 2.22907 A52 1.99814 0.00001 -0.00007 0.00006 -0.00001 1.99812 A53 2.10009 -0.00001 0.00006 -0.00007 -0.00001 2.10008 A54 2.18488 0.00000 0.00001 0.00001 0.00002 2.18490 A55 2.12056 0.00000 -0.00000 -0.00000 -0.00001 2.12055 A56 2.07890 0.00000 -0.00001 0.00002 0.00001 2.07891 A57 2.08373 -0.00001 0.00001 -0.00002 -0.00001 2.08372 A58 2.10336 0.00000 -0.00001 0.00001 0.00000 2.10336 A59 2.10832 -0.00000 0.00005 -0.00002 0.00002 2.10834 A60 2.07143 -0.00000 -0.00004 0.00002 -0.00002 2.07141 A61 2.08747 0.00001 -0.00002 0.00003 0.00001 2.08748 A62 2.10125 0.00000 -0.00002 0.00001 -0.00001 2.10124 A63 2.09446 -0.00001 0.00004 -0.00003 0.00000 2.09447 A64 2.10075 -0.00001 0.00004 -0.00004 -0.00000 2.10075 A65 2.09064 0.00000 -0.00003 0.00003 -0.00000 2.09064 A66 2.09179 0.00000 -0.00001 0.00001 0.00001 2.09180 A67 2.08651 0.00001 -0.00003 0.00003 0.00000 2.08651 A68 2.09390 -0.00001 0.00004 -0.00004 0.00000 2.09390 A69 2.10277 -0.00000 -0.00001 0.00000 -0.00000 2.10277 A70 2.10454 -0.00000 0.00002 -0.00001 0.00000 2.10454 A71 2.07963 -0.00000 0.00002 -0.00002 0.00001 2.07964 A72 2.09901 0.00000 -0.00004 0.00003 -0.00001 2.09900 A73 3.14188 0.00000 0.00007 -0.00003 0.00003 3.14191 A74 3.14181 -0.00002 0.00074 -0.00101 -0.00027 3.14154 D1 -0.00833 0.00000 0.00001 -0.00002 -0.00001 -0.00835 D2 3.07482 -0.00000 0.00021 -0.00018 0.00003 3.07485 D3 0.00142 -0.00000 -0.00005 0.00004 -0.00002 0.00141 D4 3.12783 0.00000 -0.00004 0.00013 0.00009 3.12793 D5 -2.88054 -0.00002 0.00023 -0.00101 -0.00077 -2.88131 D6 -0.81518 -0.00003 0.00006 -0.00109 -0.00104 -0.81622 D7 1.29867 -0.00001 0.00081 -0.00115 -0.00034 1.29834 D8 0.00315 0.00001 0.00013 0.00022 0.00034 0.00349 D9 3.13551 -0.00000 0.00001 -0.00006 -0.00004 3.13546 D10 -0.01060 -0.00000 -0.00008 -0.00009 -0.00017 -0.01077 D11 3.13072 -0.00001 0.00006 -0.00016 -0.00010 3.13063 D12 -0.01177 0.00001 0.00006 0.00017 0.00023 -0.01154 D13 -3.03138 0.00001 0.00033 0.00011 0.00044 -3.03094 D14 0.00532 -0.00001 -0.00012 -0.00024 -0.00036 0.00496 D15 -3.12721 -0.00000 -0.00001 0.00003 0.00002 -3.12718 D16 0.01483 -0.00000 0.00002 -0.00005 -0.00003 0.01480 D17 -3.12651 -0.00000 -0.00012 0.00002 -0.00011 -3.12661 D18 3.02212 -0.00000 -0.00027 0.00001 -0.00026 3.02186 D19 -0.11923 0.00000 -0.00041 0.00008 -0.00033 -0.11956 D20 1.75638 -0.00000 -0.00004 -0.00018 -0.00022 1.75616 D21 -0.35356 0.00000 -0.00007 -0.00011 -0.00018 -0.35373 D22 -2.44225 -0.00000 0.00002 -0.00020 -0.00018 -2.44244 D23 -1.23783 -0.00001 0.00028 -0.00025 0.00003 -1.23780 D24 2.93542 0.00000 0.00026 -0.00018 0.00007 2.93549 D25 0.84672 -0.00000 0.00035 -0.00028 0.00007 0.84679 D26 0.01316 -0.00000 0.00004 -0.00001 0.00004 0.01320 D27 -3.07291 0.00000 -0.00015 0.00015 -0.00000 -3.07291 D28 -0.01228 -0.00000 -0.00009 0.00004 -0.00005 -0.01233 D29 -3.14061 -0.00000 -0.00013 -0.00000 -0.00014 -3.14075 D30 1.20831 -0.00001 -0.00045 -0.00022 -0.00068 1.20763 D31 -0.89064 -0.00001 -0.00039 -0.00023 -0.00062 -0.89125 D32 -2.95676 -0.00000 -0.00098 0.00008 -0.00090 -2.95765 D33 -2.99392 -0.00000 -0.00048 -0.00016 -0.00064 -2.99456 D34 1.19032 -0.00000 -0.00041 -0.00017 -0.00058 1.18974 D35 -0.87580 0.00001 -0.00100 0.00014 -0.00086 -0.87666 D36 -0.89240 -0.00000 -0.00057 -0.00010 -0.00067 -0.89307 D37 -2.99135 -0.00000 -0.00051 -0.00010 -0.00061 -2.99196 D38 1.22572 0.00001 -0.00110 0.00021 -0.00089 1.22483 D39 -0.08486 -0.00000 -0.00017 -0.00029 -0.00046 -0.08532 D40 -3.12145 0.00000 -0.00018 -0.00006 -0.00023 -3.12168 D41 1.93315 0.00001 -0.00028 -0.00023 -0.00051 1.93264 D42 -1.10344 0.00001 -0.00028 0.00001 -0.00028 -1.10372 D43 -2.24585 -0.00002 -0.00035 -0.00045 -0.00079 -2.24665 D44 1.00074 -0.00001 -0.00035 -0.00021 -0.00057 1.00018 D45 0.14532 0.00001 0.00105 0.00014 0.00119 0.14651 D46 -3.00573 0.00001 0.00058 0.00014 0.00072 -3.00500 D47 -1.89386 -0.00001 0.00148 -0.00012 0.00136 -1.89250 D48 1.23828 -0.00001 0.00101 -0.00011 0.00089 1.23917 D49 2.30483 0.00002 0.00141 0.00016 0.00157 2.30640 D50 -0.84622 0.00002 0.00093 0.00017 0.00111 -0.84511 D51 -3.06663 0.00001 -0.00017 0.00027 0.00010 -3.06653 D52 0.01374 0.00000 0.00032 -0.00012 0.00020 0.01395 D53 -0.02621 -0.00000 -0.00016 0.00003 -0.00013 -0.02634 D54 3.05417 -0.00001 0.00033 -0.00036 -0.00003 3.05414 D55 0.01723 -0.00000 0.00009 -0.00020 -0.00011 0.01712 D56 3.10902 -0.00001 0.00025 -0.00039 -0.00015 3.10887 D57 -3.02054 0.00000 0.00008 0.00004 0.00012 -3.02042 D58 0.07124 -0.00000 0.00024 -0.00016 0.00008 0.07132 D59 3.13592 0.00000 0.00004 -0.00002 0.00002 3.13594 D60 -0.04733 0.00000 0.00008 0.00007 0.00014 -0.04719 D61 0.05346 0.00001 -0.00042 0.00035 -0.00007 0.05338 D62 -3.12979 0.00001 -0.00039 0.00044 0.00005 -3.12974 D63 -3.10487 -0.00000 -0.00002 0.00003 0.00002 -3.10486 D64 0.07778 -0.00000 -0.00021 0.00005 -0.00016 0.07762 D65 0.07897 -0.00000 -0.00005 -0.00006 -0.00011 0.07886 D66 -3.02156 -0.00000 -0.00024 -0.00004 -0.00028 -3.02184 D67 -0.03466 0.00000 0.00011 -0.00005 0.00006 -0.03460 D68 3.06386 0.00000 0.00031 -0.00006 0.00024 3.06410 D69 3.05048 -0.00000 -0.00005 -0.00003 -0.00009 3.05039 D70 -0.04017 0.00000 -0.00021 0.00017 -0.00005 -0.04021 D71 0.06179 0.00000 -0.00116 0.00042 -0.00074 0.06106 D72 3.14029 0.00000 -0.00094 0.00025 -0.00069 3.13960 D73 -3.07050 0.00000 -0.00069 0.00041 -0.00028 -3.07078 D74 0.00800 0.00000 -0.00047 0.00024 -0.00023 0.00777 D75 0.00582 0.00000 0.00009 -0.00005 0.00004 0.00587 D76 3.13341 0.00000 0.00014 -0.00001 0.00013 3.13354 D77 -3.11922 -0.00000 0.00007 -0.00015 -0.00008 -3.11930 D78 0.00837 -0.00000 0.00012 -0.00011 0.00001 0.00838 D79 -2.98045 -0.00001 -0.00063 -0.00040 -0.00103 -2.98148 D80 0.15807 -0.00001 -0.00071 -0.00032 -0.00103 0.15704 D81 0.17591 -0.00001 -0.00068 -0.00044 -0.00112 0.17479 D82 -2.96876 -0.00001 -0.00076 -0.00036 -0.00112 -2.96988 D83 -3.14034 0.00000 -0.00011 0.00007 -0.00004 -3.14038 D84 0.01399 -0.00000 -0.00017 0.00005 -0.00012 0.01387 D85 0.00433 -0.00000 -0.00003 -0.00001 -0.00005 0.00429 D86 -3.12452 -0.00000 -0.00009 -0.00003 -0.00012 -3.12465 D87 3.14037 -0.00000 0.00011 -0.00006 0.00005 3.14042 D88 0.00125 -0.00000 0.00012 -0.00010 0.00001 0.00127 D89 -0.00423 0.00000 0.00003 0.00002 0.00005 -0.00418 D90 3.13984 -0.00000 0.00004 -0.00003 0.00001 3.13985 D91 -0.00150 -0.00000 0.00001 -0.00001 0.00000 -0.00150 D92 -3.13893 0.00000 -0.00001 -0.00000 -0.00001 -3.13895 D93 3.12762 0.00000 0.00007 0.00001 0.00008 3.12770 D94 -0.00981 0.00000 0.00005 0.00001 0.00006 -0.00975 D95 -0.00149 0.00000 0.00002 0.00002 0.00004 -0.00145 D96 -3.14129 0.00000 0.00002 0.00003 0.00004 -3.14125 D97 3.13596 0.00000 0.00004 0.00001 0.00005 3.13601 D98 -0.00384 0.00000 0.00004 0.00002 0.00006 -0.00378 D99 0.00160 -0.00000 -0.00002 -0.00002 -0.00003 0.00157 D100 3.14137 -0.00000 -0.00000 -0.00001 -0.00001 3.14136 D101 3.14140 -0.00000 -0.00002 -0.00002 -0.00004 3.14136 D102 -0.00202 -0.00000 -0.00000 -0.00002 -0.00002 -0.00204 D103 0.00128 0.00000 -0.00001 -0.00000 -0.00001 0.00127 D104 3.14037 0.00000 -0.00002 0.00004 0.00003 3.14040 D105 -3.13848 -0.00000 -0.00002 -0.00001 -0.00003 -3.13851 D106 0.00061 0.00000 -0.00003 0.00003 0.00000 0.00062 Item Value Threshold Converged? Maximum Force 0.000056 0.000002 NO RMS Force 0.000012 0.000001 NO Maximum Displacement 0.007161 0.000006 NO RMS Displacement 0.001781 0.000004 NO Predicted change in Energy=-1.378073D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.170105 5.338290 7.758820 2 9 0 -0.062090 7.413875 1.228404 3 9 0 2.949502 10.137843 4.859683 4 8 0 2.655321 5.910326 5.074180 5 1 0 1.706761 5.735151 5.004715 6 7 0 4.862561 6.182066 1.584211 7 7 0 4.830225 8.200550 2.606481 8 7 0 4.671326 7.206597 3.508412 9 7 0 1.849352 7.719935 8.777693 10 7 0 -0.029642 9.141784 16.001731 11 6 0 4.943783 7.534411 1.472219 12 6 0 4.682234 6.015239 2.881871 13 6 0 4.372648 7.498074 4.885490 14 6 0 2.860725 7.303019 5.166809 15 6 0 2.034663 8.090194 4.103628 16 6 0 1.298372 7.387267 3.146834 17 6 0 0.642131 8.101774 2.153476 18 6 0 0.653557 9.498953 2.119477 19 6 0 1.415689 10.190712 3.047840 20 6 0 2.102261 9.479871 3.996797 21 6 0 2.496755 7.834627 6.495609 22 6 0 2.160061 7.110436 7.621759 23 6 0 1.765316 5.495575 9.384908 24 6 0 1.636495 6.843996 9.764452 25 6 0 1.282586 7.314448 11.110365 26 6 0 1.239465 6.439011 12.204507 27 6 0 0.901354 6.904936 13.466224 28 6 0 0.602679 8.262686 13.645947 29 6 0 0.646151 9.148202 12.558920 30 6 0 0.985061 8.671871 11.302646 31 6 0 0.254029 8.747291 14.945148 32 1 0 5.099268 8.043052 0.530488 33 1 0 4.556992 5.081248 3.408682 34 1 0 1.267683 6.304408 3.120975 35 1 0 0.025941 9.999447 1.380967 36 1 0 2.497949 8.912472 6.617818 37 1 0 1.621900 4.617553 10.001420 38 1 0 1.480545 5.388050 12.084869 39 1 0 0.870984 6.226244 14.311959 40 1 0 0.413571 10.197830 12.705211 41 1 0 1.021166 9.346107 10.453823 42 1 0 4.666954 8.527190 5.078455 43 1 0 4.932610 6.823392 5.537074 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.206739 0.000000 3 F 5.661110 5.447557 0.000000 4 O 2.787464 4.943174 4.243165 0.000000 5 H 2.820865 4.495272 4.577022 0.967097 0.000000 6 N 6.788746 5.088825 5.480573 4.138313 4.675324 7 N 6.466481 5.143219 3.516695 4.008101 4.646047 8 N 5.273770 5.258006 3.658253 2.862905 3.632179 9 N 2.610214 7.793527 4.733647 4.200033 4.265567 10 N 9.340826 14.874068 11.576384 11.707378 11.642792 11 C 7.213709 5.013257 4.714862 4.566052 5.118024 12 C 5.527539 5.215242 4.889782 2.987575 3.665836 13 C 4.215672 5.748762 2.999064 2.346435 3.198291 14 C 3.325002 4.905729 2.852794 1.410802 1.953488 15 C 4.577308 3.622251 2.366731 2.465564 2.542774 16 C 5.121390 2.352008 3.636722 2.781605 2.519521 17 C 6.433617 1.350886 4.097938 4.169639 3.855373 18 C 7.170302 2.377754 3.631566 5.061183 4.857987 19 C 6.805033 3.633869 2.374479 4.895349 4.875049 20 C 5.595544 4.076366 1.376705 3.769387 3.898108 21 C 2.816754 5.870960 2.861125 2.397611 2.693447 22 C 1.777467 6.775324 4.173425 2.859318 2.990954 23 C 1.683079 8.576005 6.590191 4.421143 4.387131 24 C 2.564069 8.722046 6.052287 4.889622 4.887696 25 C 3.990707 9.973525 7.058413 6.347558 6.320844 26 C 4.673522 11.095911 8.399525 7.288739 7.249192 27 C 6.052980 12.286232 9.419084 8.630878 8.579873 28 C 6.757749 12.464260 9.285593 9.122616 9.070740 29 C 6.314969 11.484342 8.097103 8.398925 8.357023 30 C 5.007574 10.206343 6.893466 7.014962 6.986352 31 C 8.181438 13.785028 10.531658 10.547539 10.487879 32 H 8.254969 5.246196 5.267976 5.582699 6.070767 33 H 4.968602 5.615219 5.500779 2.660377 3.331475 34 H 4.822588 2.565354 4.532862 2.428136 2.016263 35 H 8.185403 2.591565 4.546188 6.105273 5.843023 36 H 3.766184 6.151860 2.190086 3.379418 3.650130 37 H 2.418521 9.360612 7.659868 5.197780 5.120868 38 H 4.380944 11.151077 8.770500 7.127596 7.092266 39 H 6.739422 13.170441 10.438696 9.413832 9.357590 40 H 7.153133 11.819211 8.245414 9.035527 8.993635 41 H 4.964443 9.487640 5.969902 6.589052 6.572809 42 H 4.856717 6.198889 2.364678 3.300706 4.069848 43 H 3.843582 6.622714 3.921372 2.496799 3.445835 6 7 8 9 10 6 N 0.000000 7 N 2.262822 0.000000 8 N 2.188329 1.351545 0.000000 9 N 7.949255 6.870260 5.999366 0.000000 10 N 15.509947 14.280650 13.488034 7.598617 0.000000 11 C 1.359403 1.320298 2.080330 7.935987 15.441027 12 C 1.320708 2.207562 1.346108 6.759581 14.286630 13 C 3.587525 2.428319 1.438928 4.643866 12.068668 14 C 4.254279 3.352577 2.457205 3.772954 11.363574 15 C 4.240923 3.173137 2.843769 4.692368 12.121552 16 C 4.074033 3.664342 3.397087 5.667524 13.041868 17 C 4.671336 4.213681 4.344147 6.744141 13.903491 18 C 5.385534 4.400861 4.829753 6.994761 13.903643 19 C 5.485653 3.976758 4.440298 6.254920 13.076410 20 C 4.931059 3.318347 3.465024 5.100815 12.197448 21 C 5.696475 4.550198 3.747870 2.374909 9.922585 22 C 6.679623 5.785425 4.820303 1.343210 8.896354 23 C 8.421109 7.915658 6.775375 2.307282 7.765247 24 C 8.818277 7.954666 6.962739 1.336514 6.852699 25 C 10.239440 9.256726 8.323755 2.434543 5.383916 26 C 11.224238 10.398014 9.380242 3.708878 4.830583 27 C 12.545754 11.621045 10.651841 4.852344 3.506998 28 C 12.959979 11.821414 10.974463 5.054569 2.592751 29 C 12.125194 10.837693 10.093740 4.217264 3.508515 30 C 10.755562 9.520017 8.745609 2.833473 4.830304 31 C 14.364316 13.171302 12.356585 6.452752 1.162954 32 H 2.151658 2.099270 3.122630 8.870330 16.336226 33 H 2.152642 3.232372 2.130757 6.566602 14.003929 34 H 3.911491 4.068386 3.542434 5.860078 13.253211 35 H 6.164949 5.274377 5.822854 7.951890 14.646002 36 H 6.195459 4.694377 4.159566 2.551055 9.721065 37 H 9.154179 8.821358 7.626356 3.342755 7.694153 38 H 11.060394 10.438887 9.329727 4.063387 5.631429 39 H 13.339049 12.513661 11.494361 5.815188 3.488099 40 H 12.633151 11.201799 10.566791 4.860743 3.489801 41 H 10.170422 8.797841 8.132645 2.477849 5.650241 42 H 4.212791 2.498801 2.051590 4.719630 11.906036 43 H 4.005163 3.239665 2.081006 4.562004 11.811347 11 12 13 14 15 11 C 0.000000 12 C 2.088878 0.000000 13 C 3.460915 2.511799 0.000000 14 C 4.247666 3.193308 1.550192 0.000000 15 C 3.961842 3.578794 2.535367 1.559608 0.000000 16 C 4.014351 3.661037 3.533606 2.555062 1.397028 17 C 4.392064 4.605065 4.663165 3.826270 2.396325 18 C 4.762816 5.380312 5.048364 4.356599 2.798020 19 C 4.688920 5.304003 4.401234 3.862244 2.431048 20 C 4.269960 4.461278 3.141966 2.585127 1.395416 21 C 5.595760 4.598435 2.494940 1.476751 2.449575 22 C 6.763557 5.479722 3.540194 2.560234 3.654161 23 C 8.767563 7.146185 5.572517 4.717959 5.890375 24 C 8.954103 7.571875 5.631929 4.779934 5.810032 25 C 10.312449 8.997426 6.952070 6.149514 7.089553 26 C 11.406308 9.947049 8.031591 7.273527 8.305599 27 C 12.672554 11.274536 9.275273 8.536856 9.505126 28 C 12.945085 11.728560 9.567806 8.826977 9.650709 29 C 11.999538 10.943067 8.688569 7.934252 8.633615 30 C 10.658452 9.572682 7.350744 6.560516 7.298347 31 C 14.317286 13.137571 10.941676 10.222363 11.006406 32 H 1.081549 3.132881 4.448710 5.201364 4.707585 33 H 3.149207 1.079608 2.838308 3.302210 3.987336 34 H 4.212484 3.435105 3.765522 2.778568 2.177819 35 H 5.501809 6.309334 6.118202 5.444200 3.884983 36 H 5.861600 5.207914 2.918215 2.197129 2.685503 37 H 9.606781 7.874462 6.483576 5.667440 6.856643 38 H 11.367903 9.764187 8.040368 7.309689 8.444455 39 H 13.533585 12.050605 10.135952 9.420844 10.442149 40 H 12.401481 11.498415 9.171205 8.437772 9.003182 41 H 9.966864 9.046135 6.756773 5.959086 6.552058 42 H 3.750624 3.336932 1.087626 2.183773 2.840811 43 H 4.126587 2.786737 1.092390 2.158667 3.472413 16 17 18 19 20 16 C 0.000000 17 C 1.388500 0.000000 18 C 2.435255 1.397639 0.000000 19 C 2.807645 2.400404 1.386086 0.000000 20 C 2.397429 2.725612 2.371379 1.370108 0.000000 21 C 3.584766 4.729177 5.031689 4.313577 3.017700 22 C 4.565533 5.760987 6.184632 5.564433 4.331040 23 C 6.535297 7.768361 8.369561 7.894618 6.709687 24 C 6.648484 7.778028 8.152338 7.507472 6.358508 25 C 7.963880 9.014207 9.273825 8.561245 7.480894 26 C 9.107365 10.205136 10.555300 9.897012 8.795325 27 C 10.338282 11.378835 11.642122 10.936342 9.886482 28 C 10.558491 11.493665 11.592690 10.802691 9.840548 29 C 9.597586 10.457930 10.445337 9.598940 8.691388 30 C 8.262303 9.173327 9.226297 8.404412 7.434812 31 C 11.922270 12.813827 12.853889 12.040716 11.127400 32 H 4.660700 4.743797 4.940535 4.951592 4.802270 33 H 4.000611 5.101496 6.034482 6.008712 5.071436 34 H 1.083602 2.134923 3.403714 3.889809 3.398110 35 H 3.400125 2.139537 1.090775 2.178634 3.379886 36 H 3.976552 4.902208 4.897022 3.943340 2.710768 37 H 7.400090 8.642336 9.321523 8.913747 7.741342 38 H 9.160705 10.329559 10.811682 10.234141 9.085507 39 H 11.233462 12.304418 12.625947 11.953831 10.885987 40 H 10.002235 10.760334 10.611493 9.709227 8.899641 41 H 7.570071 8.401654 8.343849 7.464421 6.548270 42 H 4.046965 4.993564 5.080082 4.178687 2.941978 43 H 4.386216 5.611703 6.094990 5.468443 4.176148 21 22 23 24 25 21 C 0.000000 22 C 1.380590 0.000000 23 C 3.788696 2.423282 0.000000 24 C 3.522319 2.221767 1.406730 0.000000 25 C 4.800080 3.603049 2.553141 1.469033 0.000000 26 C 6.009995 4.722276 3.019392 2.505097 1.401926 27 C 7.211040 5.982002 4.403393 3.774554 2.421386 28 C 7.409325 6.328030 5.212013 4.259983 2.791165 29 C 6.474099 5.551575 4.966747 3.754890 2.421986 30 C 5.108209 4.167450 3.791487 2.476193 1.402887 31 C 8.789623 7.742369 6.616185 5.689758 4.220962 32 H 6.511466 7.732711 9.798246 9.934517 11.270835 33 H 4.621125 5.254797 6.609115 7.213349 8.661688 34 H 3.903888 4.658655 6.335512 6.675550 8.052997 35 H 6.078727 7.200578 9.347372 9.101295 10.171016 36 H 1.084752 2.090311 4.457435 3.862901 4.920748 37 H 4.837938 3.488104 1.082394 2.239065 2.935666 38 H 6.185325 4.831947 2.717065 2.743799 2.167915 39 H 8.144038 6.870393 5.060587 4.652681 3.406436 40 H 6.963011 6.198686 5.912937 4.625127 3.407727 41 H 4.486578 3.783635 4.064841 2.667287 2.151052 42 H 2.682859 3.841888 6.012964 5.828842 7.022011 43 H 2.806203 3.480709 5.157584 5.360553 6.680223 26 27 28 29 30 26 C 0.000000 27 C 1.386844 0.000000 28 C 2.410195 1.401781 0.000000 29 C 2.795952 2.433222 1.402732 0.000000 30 C 2.421516 2.794662 2.409296 1.385632 0.000000 31 C 3.716228 2.449595 1.429797 2.451238 3.715900 32 H 12.399747 13.647383 13.866608 12.873802 11.548225 33 H 9.498212 10.855583 11.426274 10.749961 9.379016 34 H 9.084572 10.369137 10.726235 9.876653 8.522001 35 H 11.458549 12.505830 12.400754 11.227462 10.055947 36 H 6.238019 7.313000 7.308137 6.227473 4.928928 37 H 2.884017 4.213808 5.254368 5.293361 4.305374 38 H 1.084874 2.131795 3.386908 3.880681 3.411870 39 H 2.149978 1.084810 2.159318 3.414899 3.879442 40 H 3.880918 3.414706 2.159983 1.084994 2.149962 41 H 3.400552 3.879205 3.396850 2.147380 1.084619 42 H 8.178557 9.336280 9.486318 8.515273 7.233106 43 H 7.631627 8.895453 9.304498 8.548965 7.227852 31 32 33 34 35 31 C 0.000000 32 H 15.223492 0.000000 33 H 12.846999 4.165374 0.000000 34 H 12.116362 4.941108 3.521143 0.000000 35 H 13.623762 5.503584 6.987898 4.268824 0.000000 36 H 8.625942 6.676702 5.405228 4.532490 5.892109 37 H 6.585305 10.654796 7.231457 7.093057 10.287082 38 H 4.579305 12.395479 9.210585 9.013124 11.745397 39 H 2.671561 14.529560 11.566292 11.198286 13.496730 40 H 2.673356 13.222053 11.391786 10.380068 11.332612 41 H 4.595550 10.807471 8.962426 7.942503 9.150630 42 H 10.810827 4.594049 3.830763 4.508606 6.113751 43 H 10.681870 5.155700 2.776006 4.420245 7.171886 36 37 38 39 40 36 H 0.000000 37 H 5.537377 0.000000 38 H 6.583715 2.225849 0.000000 39 H 8.310393 4.661814 2.456433 0.000000 40 H 6.561487 6.317438 4.965605 4.308638 0.000000 41 H 4.133262 4.787981 4.305526 4.964002 2.482610 42 H 2.687502 6.985213 8.312475 10.245064 8.890990 43 H 3.385238 5.979708 7.539932 9.687724 9.120895 41 42 43 41 H 0.000000 42 H 6.546524 0.000000 43 H 6.770369 1.784329 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3402088 0.0577903 0.0549298 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.1440777203 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2815.0993022699 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-19779.chk" B after Tr= -0.000138 0.000144 -0.000272 Rot= 1.000000 -0.000005 -0.000000 0.000005 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3063. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1924 1798. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3063. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2319 24. Error on total polarization charges = 0.01016 SCF Done: E(RAPFD) = -1753.59186213 A.U. after 8 cycles NFock= 8 Conv=0.86D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000007924 0.000025128 -0.000033672 2 9 -0.000008218 0.000011461 0.000001309 3 9 -0.000007503 0.000007628 0.000001880 4 8 0.000037487 0.000069252 -0.000037639 5 1 -0.000035187 -0.000004943 0.000024854 6 7 -0.000024134 0.000008474 0.000012475 7 7 -0.000032386 0.000007466 0.000012595 8 7 -0.000003406 0.000021139 0.000007903 9 7 -0.000013666 -0.000018297 0.000015141 10 7 0.000003069 -0.000006786 -0.000015831 11 6 0.000033943 -0.000029855 0.000007374 12 6 0.000018825 -0.000003401 -0.000019697 13 6 0.000032132 0.000005479 -0.000008457 14 6 -0.000003057 -0.000100787 0.000019246 15 6 -0.000006353 0.000063972 -0.000030423 16 6 -0.000025352 -0.000043872 -0.000005000 17 6 0.000031815 0.000019858 0.000028961 18 6 -0.000007315 -0.000016072 -0.000013539 19 6 -0.000013063 0.000005358 -0.000023963 20 6 0.000015100 -0.000034480 0.000024321 21 6 -0.000001574 0.000024820 0.000008101 22 6 -0.000000673 -0.000015034 0.000001944 23 6 -0.000008560 -0.000010765 0.000042242 24 6 0.000007141 0.000015536 -0.000031860 25 6 0.000004745 -0.000008707 -0.000004690 26 6 -0.000012116 0.000013685 0.000017823 27 6 0.000005915 -0.000003963 -0.000025227 28 6 -0.000002578 0.000004987 0.000000224 29 6 0.000005423 -0.000021878 -0.000004932 30 6 -0.000000606 0.000014569 0.000009151 31 6 -0.000004108 0.000009607 0.000023983 32 1 -0.000001016 0.000001163 0.000001021 33 1 -0.000003140 -0.000008489 -0.000009056 34 1 0.000009340 0.000002652 -0.000001033 35 1 0.000005220 0.000008474 0.000001559 36 1 0.000000703 -0.000002710 0.000000025 37 1 0.000004462 0.000001626 -0.000002788 38 1 -0.000000506 -0.000006142 -0.000002001 39 1 -0.000001422 -0.000001604 0.000006194 40 1 -0.000001274 0.000004621 0.000003204 41 1 0.000002508 -0.000002286 -0.000001770 42 1 -0.000009558 0.000002200 0.000003239 43 1 0.000001016 -0.000009082 -0.000003187 ------------------------------------------------------------------- Cartesian Forces: Max 0.000100787 RMS 0.000019869 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000062675 RMS 0.000009357 Search for a local minimum. Step number 13 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 DE= -1.31D-07 DEPred=-1.38D-07 R= 9.51D-01 Trust test= 9.51D-01 RLast= 4.92D-03 DXMaxT set to 3.93D-01 ITU= 0 0 0 1 0 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00219 0.00475 0.00921 0.01168 0.01185 Eigenvalues --- 0.01300 0.01496 0.01550 0.01715 0.01792 Eigenvalues --- 0.01803 0.01837 0.01937 0.02021 0.02061 Eigenvalues --- 0.02064 0.02123 0.02125 0.02131 0.02166 Eigenvalues --- 0.02166 0.02170 0.02196 0.02200 0.02203 Eigenvalues --- 0.02248 0.02293 0.02300 0.02368 0.02413 Eigenvalues --- 0.02456 0.02504 0.02538 0.03189 0.03839 Eigenvalues --- 0.05427 0.05521 0.06242 0.06742 0.07445 Eigenvalues --- 0.07837 0.08466 0.09228 0.11882 0.12788 Eigenvalues --- 0.15633 0.15789 0.15998 0.16000 0.16001 Eigenvalues --- 0.16001 0.16006 0.16031 0.16074 0.16082 Eigenvalues --- 0.16132 0.16564 0.20185 0.22042 0.22316 Eigenvalues --- 0.22746 0.23011 0.23542 0.23653 0.23729 Eigenvalues --- 0.23998 0.24114 0.24780 0.24977 0.25014 Eigenvalues --- 0.25049 0.25163 0.25592 0.25894 0.26268 Eigenvalues --- 0.26838 0.28316 0.30542 0.33381 0.34376 Eigenvalues --- 0.34525 0.34899 0.34933 0.35266 0.35305 Eigenvalues --- 0.35335 0.35360 0.35383 0.35558 0.35727 Eigenvalues --- 0.35767 0.35917 0.36200 0.36427 0.38570 Eigenvalues --- 0.40431 0.41057 0.41575 0.42141 0.42328 Eigenvalues --- 0.43154 0.44313 0.44772 0.45399 0.45551 Eigenvalues --- 0.46315 0.46515 0.46785 0.46912 0.48142 Eigenvalues --- 0.48595 0.49720 0.51520 0.52243 0.52735 Eigenvalues --- 0.53880 0.53905 0.54833 0.56110 0.56964 Eigenvalues --- 0.60297 0.69081 1.26344 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-2.29455039D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.70424 -0.10504 -0.46989 -0.31404 0.05503 RFO-DIIS coefs: 0.06191 0.04657 0.01025 0.00671 0.00426 Iteration 1 RMS(Cart)= 0.00164811 RMS(Int)= 0.00000040 Iteration 2 RMS(Cart)= 0.00000107 RMS(Int)= 0.00000010 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35892 -0.00002 -0.00009 0.00001 -0.00009 3.35884 R2 3.18056 0.00003 -0.00009 0.00011 0.00002 3.18058 R3 2.55280 -0.00000 0.00004 -0.00002 0.00002 2.55283 R4 2.60160 -0.00000 -0.00007 -0.00000 -0.00007 2.60152 R5 1.82755 0.00003 0.00005 0.00001 0.00006 1.82761 R6 2.66603 -0.00006 -0.00012 0.00000 -0.00011 2.66592 R7 2.56890 -0.00002 0.00001 -0.00002 -0.00002 2.56888 R8 2.49578 -0.00002 0.00007 -0.00007 0.00000 2.49578 R9 2.55405 -0.00001 0.00004 -0.00004 -0.00000 2.55405 R10 2.49500 0.00001 -0.00001 0.00001 0.00001 2.49501 R11 2.54378 0.00002 -0.00003 0.00005 0.00002 2.54379 R12 2.71918 -0.00001 0.00000 -0.00002 -0.00002 2.71916 R13 2.53830 -0.00000 0.00004 -0.00001 0.00002 2.53832 R14 2.52565 -0.00002 -0.00004 0.00002 -0.00002 2.52562 R15 2.19766 -0.00002 -0.00001 -0.00000 -0.00001 2.19765 R16 2.04383 -0.00000 0.00002 -0.00002 0.00000 2.04384 R17 2.04016 0.00000 0.00002 -0.00001 0.00001 2.04017 R18 2.92944 0.00001 0.00017 0.00000 0.00017 2.92961 R19 2.05532 0.00000 0.00005 -0.00002 0.00003 2.05534 R20 2.06432 0.00000 0.00001 -0.00001 0.00000 2.06432 R21 2.94723 0.00003 -0.00011 0.00010 -0.00001 2.94722 R22 2.79065 0.00001 -0.00005 0.00004 -0.00002 2.79064 R23 2.64000 0.00001 -0.00002 0.00002 -0.00001 2.63999 R24 2.63695 -0.00002 -0.00005 -0.00002 -0.00007 2.63688 R25 2.62389 -0.00001 0.00003 -0.00002 0.00001 2.62390 R26 2.04771 -0.00000 0.00001 -0.00001 -0.00001 2.04770 R27 2.64116 -0.00001 -0.00009 0.00005 -0.00005 2.64111 R28 2.61932 -0.00001 0.00004 -0.00005 -0.00001 2.61932 R29 2.06127 -0.00000 0.00003 -0.00002 0.00000 2.06127 R30 2.58913 0.00002 0.00010 -0.00005 0.00005 2.58918 R31 2.60894 -0.00000 -0.00004 0.00002 -0.00002 2.60892 R32 2.04988 -0.00000 0.00001 -0.00001 -0.00000 2.04988 R33 2.65833 0.00000 0.00007 -0.00004 0.00003 2.65836 R34 2.04543 -0.00000 -0.00000 -0.00001 -0.00001 2.04542 R35 2.77607 0.00001 -0.00006 0.00006 0.00001 2.77608 R36 2.64926 0.00000 -0.00001 0.00002 0.00001 2.64927 R37 2.65107 0.00001 -0.00002 0.00003 0.00001 2.65108 R38 2.62076 -0.00001 0.00000 -0.00002 -0.00002 2.62074 R39 2.05011 0.00001 0.00002 -0.00001 0.00001 2.05012 R40 2.64898 0.00000 -0.00002 0.00001 -0.00001 2.64898 R41 2.04999 0.00001 0.00001 0.00000 0.00001 2.05001 R42 2.65078 -0.00001 -0.00002 0.00000 -0.00001 2.65076 R43 2.70193 0.00001 0.00005 -0.00002 0.00003 2.70195 R44 2.61847 -0.00000 0.00002 -0.00002 -0.00000 2.61847 R45 2.05034 0.00001 0.00001 0.00000 0.00001 2.05035 R46 2.04963 0.00000 0.00001 -0.00001 -0.00000 2.04963 A1 1.55076 0.00000 0.00002 0.00000 0.00002 1.55079 A2 1.90321 -0.00000 -0.00010 0.00002 -0.00008 1.90313 A3 1.78725 0.00000 0.00009 -0.00009 0.00001 1.78725 A4 1.78479 -0.00001 0.00010 -0.00008 0.00002 1.78482 A5 1.91699 -0.00000 -0.00003 -0.00000 -0.00003 1.91696 A6 2.11073 -0.00001 0.00008 -0.00005 0.00002 2.11076 A7 2.24772 0.00001 -0.00008 0.00006 -0.00002 2.24770 A8 1.95500 0.00001 -0.00002 0.00002 0.00001 1.95501 A9 2.01087 0.00001 -0.00012 0.00011 -0.00001 2.01086 A10 2.15097 -0.00000 0.00003 -0.00004 -0.00000 2.15097 A11 2.12131 -0.00001 0.00008 -0.00006 0.00002 2.12132 A12 1.92478 0.00000 -0.00005 0.00006 0.00001 1.92479 A13 2.22002 -0.00001 0.00003 -0.00007 -0.00005 2.21997 A14 2.13839 0.00001 0.00002 0.00002 0.00004 2.13843 A15 1.92904 0.00000 0.00003 0.00003 0.00006 1.92910 A16 1.88104 0.00001 0.00002 0.00002 0.00004 1.88108 A17 1.91700 -0.00000 -0.00005 0.00002 -0.00003 1.91697 A18 1.92920 -0.00001 -0.00011 -0.00002 -0.00013 1.92906 A19 1.89019 0.00000 0.00011 -0.00007 0.00004 1.89023 A20 1.91757 0.00000 -0.00000 0.00003 0.00003 1.91759 A21 1.82792 0.00001 0.00011 -0.00000 0.00011 1.82803 A22 1.95668 -0.00001 -0.00003 -0.00002 -0.00006 1.95662 A23 1.95904 0.00001 0.00004 -0.00003 0.00001 1.95904 A24 1.90643 0.00000 -0.00032 0.00006 -0.00026 1.90617 A25 1.93733 -0.00001 -0.00046 0.00011 -0.00035 1.93698 A26 1.87671 0.00000 0.00061 -0.00011 0.00050 1.87721 A27 2.08527 -0.00003 -0.00005 -0.00006 -0.00010 2.08516 A28 2.12843 0.00001 -0.00002 0.00001 -0.00001 2.12842 A29 2.06484 0.00001 0.00005 0.00005 0.00010 2.06494 A30 2.07162 -0.00002 -0.00006 -0.00002 -0.00008 2.07154 A31 2.13422 0.00001 -0.00006 -0.00001 -0.00007 2.13415 A32 2.07576 0.00002 0.00013 0.00002 0.00015 2.07591 A33 2.06491 0.00000 -0.00000 0.00000 -0.00000 2.06491 A34 2.09054 -0.00002 -0.00004 -0.00002 -0.00006 2.09048 A35 2.12699 0.00002 0.00006 0.00000 0.00006 2.12706 A36 2.07958 -0.00000 0.00001 -0.00005 -0.00005 2.07953 A37 2.06060 0.00001 0.00005 0.00004 0.00009 2.06069 A38 2.14224 -0.00001 -0.00005 0.00001 -0.00004 2.14220 A39 2.07202 -0.00000 -0.00004 0.00010 0.00006 2.07208 A40 2.04631 0.00001 -0.00001 0.00006 0.00005 2.04635 A41 2.08810 -0.00001 0.00004 0.00001 0.00005 2.08815 A42 2.14771 -0.00001 -0.00002 -0.00007 -0.00009 2.14762 A43 2.22088 -0.00002 0.00001 -0.00012 -0.00011 2.22077 A44 2.04744 0.00001 0.00006 0.00005 0.00011 2.04754 A45 2.01483 0.00001 -0.00007 0.00007 0.00000 2.01483 A46 1.96855 0.00000 0.00001 -0.00001 0.00000 1.96856 A47 2.19506 -0.00001 0.00005 -0.00008 -0.00003 2.19503 A48 2.11807 0.00001 -0.00006 0.00009 0.00003 2.11810 A49 1.95225 -0.00001 0.00000 -0.00003 -0.00003 1.95223 A50 2.10175 0.00001 -0.00006 0.00002 -0.00003 2.10172 A51 2.22907 0.00001 0.00005 0.00001 0.00006 2.22913 A52 1.99812 0.00001 -0.00002 0.00001 -0.00001 1.99812 A53 2.10008 -0.00000 -0.00002 0.00001 -0.00001 2.10007 A54 2.18490 -0.00000 0.00005 -0.00003 0.00002 2.18492 A55 2.12055 0.00001 -0.00002 0.00003 0.00001 2.12056 A56 2.07891 0.00000 0.00001 0.00000 0.00002 2.07893 A57 2.08372 -0.00001 0.00000 -0.00003 -0.00003 2.08369 A58 2.10336 0.00000 -0.00001 0.00003 0.00002 2.10338 A59 2.10834 -0.00000 0.00003 -0.00001 0.00001 2.10836 A60 2.07141 -0.00000 -0.00001 -0.00001 -0.00003 2.07138 A61 2.08748 0.00000 0.00001 -0.00000 0.00001 2.08749 A62 2.10124 0.00000 -0.00001 0.00002 0.00000 2.10124 A63 2.09447 -0.00001 0.00000 -0.00001 -0.00001 2.09446 A64 2.10075 -0.00001 -0.00000 -0.00001 -0.00002 2.10073 A65 2.09064 0.00000 0.00000 0.00001 0.00001 2.09065 A66 2.09180 0.00000 -0.00000 0.00001 0.00001 2.09180 A67 2.08651 0.00001 -0.00000 0.00002 0.00002 2.08653 A68 2.09390 -0.00001 0.00000 -0.00001 -0.00001 2.09389 A69 2.10277 -0.00000 -0.00000 -0.00001 -0.00001 2.10276 A70 2.10454 -0.00000 -0.00000 0.00000 0.00000 2.10454 A71 2.07964 -0.00000 0.00002 -0.00002 -0.00000 2.07964 A72 2.09900 0.00000 -0.00002 0.00002 -0.00000 2.09900 A73 3.14191 -0.00000 0.00006 -0.00004 0.00002 3.14193 A74 3.14154 -0.00000 0.00064 -0.00035 0.00029 3.14183 D1 -0.00835 -0.00000 -0.00012 0.00003 -0.00008 -0.00843 D2 3.07485 -0.00000 -0.00006 -0.00003 -0.00009 3.07476 D3 0.00141 0.00000 0.00016 -0.00010 0.00005 0.00146 D4 3.12793 0.00000 0.00018 0.00002 0.00020 3.12813 D5 -2.88131 -0.00002 -0.00109 -0.00044 -0.00153 -2.88284 D6 -0.81622 -0.00002 -0.00142 -0.00038 -0.00180 -0.81802 D7 1.29834 -0.00002 -0.00062 -0.00056 -0.00118 1.29715 D8 0.00349 -0.00002 0.00040 -0.00062 -0.00022 0.00328 D9 3.13546 0.00000 -0.00010 0.00012 0.00002 3.13548 D10 -0.01077 0.00001 -0.00024 0.00035 0.00011 -0.01066 D11 3.13063 0.00000 -0.00009 0.00016 0.00007 3.13070 D12 -0.01154 -0.00001 0.00021 -0.00035 -0.00014 -0.01168 D13 -3.03094 -0.00001 0.00044 -0.00038 0.00006 -3.03088 D14 0.00496 0.00002 -0.00039 0.00061 0.00023 0.00519 D15 -3.12718 -0.00000 0.00011 -0.00011 -0.00000 -3.12719 D16 0.01480 0.00000 0.00002 -0.00000 0.00002 0.01482 D17 -3.12661 0.00001 -0.00012 0.00018 0.00006 -3.12656 D18 3.02186 -0.00000 -0.00022 0.00002 -0.00020 3.02166 D19 -0.11956 0.00000 -0.00035 0.00020 -0.00016 -0.11971 D20 1.75616 -0.00001 -0.00034 -0.00003 -0.00037 1.75579 D21 -0.35373 0.00000 -0.00024 -0.00003 -0.00027 -0.35400 D22 -2.44244 -0.00000 -0.00022 -0.00008 -0.00030 -2.44274 D23 -1.23780 -0.00001 -0.00008 -0.00005 -0.00013 -1.23793 D24 2.93549 0.00000 0.00003 -0.00005 -0.00003 2.93546 D25 0.84679 -0.00000 0.00005 -0.00011 -0.00006 0.84673 D26 0.01320 0.00000 0.00004 0.00005 0.00009 0.01329 D27 -3.07291 0.00000 -0.00002 0.00011 0.00010 -3.07281 D28 -0.01233 -0.00000 0.00008 -0.00014 -0.00005 -0.01238 D29 -3.14075 -0.00000 -0.00011 -0.00004 -0.00016 -3.14090 D30 1.20763 -0.00000 -0.00021 0.00001 -0.00021 1.20743 D31 -0.89125 0.00000 -0.00008 0.00001 -0.00007 -0.89132 D32 -2.95765 0.00000 -0.00035 0.00003 -0.00032 -2.95797 D33 -2.99456 -0.00000 -0.00024 0.00004 -0.00020 -2.99476 D34 1.18974 0.00000 -0.00010 0.00004 -0.00007 1.18967 D35 -0.87666 0.00000 -0.00037 0.00006 -0.00032 -0.87698 D36 -0.89307 -0.00000 -0.00024 0.00001 -0.00023 -0.89329 D37 -2.99196 0.00000 -0.00010 0.00001 -0.00009 -2.99205 D38 1.22483 0.00000 -0.00037 0.00003 -0.00034 1.22449 D39 -0.08532 -0.00000 -0.00025 -0.00011 -0.00036 -0.08568 D40 -3.12168 -0.00000 -0.00013 -0.00009 -0.00022 -3.12190 D41 1.93264 0.00000 -0.00033 -0.00009 -0.00041 1.93223 D42 -1.10372 0.00000 -0.00021 -0.00007 -0.00027 -1.10399 D43 -2.24665 -0.00000 -0.00071 0.00002 -0.00068 -2.24733 D44 1.00018 -0.00000 -0.00059 0.00004 -0.00054 0.99963 D45 0.14651 0.00001 0.00129 -0.00012 0.00116 0.14767 D46 -3.00500 0.00001 0.00075 0.00000 0.00075 -3.00425 D47 -1.89250 -0.00000 0.00142 -0.00017 0.00125 -1.89126 D48 1.23917 -0.00000 0.00088 -0.00004 0.00084 1.24001 D49 2.30640 -0.00000 0.00170 -0.00025 0.00145 2.30785 D50 -0.84511 -0.00000 0.00116 -0.00012 0.00104 -0.84407 D51 -3.06653 0.00000 -0.00002 0.00017 0.00015 -3.06638 D52 0.01395 -0.00000 0.00017 -0.00000 0.00017 0.01412 D53 -0.02634 0.00000 -0.00014 0.00015 0.00001 -0.02633 D54 3.05414 -0.00000 0.00005 -0.00003 0.00003 3.05416 D55 0.01712 -0.00001 -0.00017 -0.00012 -0.00029 0.01684 D56 3.10887 -0.00001 -0.00005 -0.00016 -0.00021 3.10866 D57 -3.02042 -0.00001 -0.00004 -0.00010 -0.00014 -3.02056 D58 0.07132 -0.00001 0.00008 -0.00013 -0.00006 0.07126 D59 3.13594 0.00000 -0.00024 0.00033 0.00009 3.13603 D60 -0.04719 -0.00000 0.00019 -0.00009 0.00010 -0.04709 D61 0.05338 0.00001 -0.00042 0.00050 0.00008 0.05346 D62 -3.12974 0.00000 0.00001 0.00008 0.00009 -3.12965 D63 -3.10486 -0.00000 0.00027 -0.00043 -0.00016 -3.10502 D64 0.07762 -0.00000 -0.00000 -0.00025 -0.00026 0.07737 D65 0.07886 -0.00000 -0.00017 -0.00000 -0.00017 0.07870 D66 -3.02184 -0.00000 -0.00044 0.00017 -0.00026 -3.02211 D67 -0.03460 0.00000 0.00010 0.00003 0.00012 -0.03448 D68 3.06410 0.00000 0.00038 -0.00015 0.00023 3.06433 D69 3.05039 0.00000 0.00007 0.00001 0.00007 3.05046 D70 -0.04021 0.00000 -0.00005 0.00004 -0.00001 -0.04022 D71 0.06106 0.00000 -0.00075 0.00019 -0.00056 0.06049 D72 3.13960 0.00000 -0.00069 0.00012 -0.00057 3.13903 D73 -3.07078 0.00000 -0.00022 0.00006 -0.00016 -3.07094 D74 0.00777 0.00000 -0.00016 -0.00000 -0.00016 0.00760 D75 0.00587 -0.00000 -0.00017 0.00016 -0.00001 0.00585 D76 3.13354 0.00000 0.00003 0.00006 0.00010 3.13364 D77 -3.11930 -0.00000 -0.00020 0.00003 -0.00017 -3.11947 D78 0.00838 -0.00000 0.00000 -0.00007 -0.00007 0.00832 D79 -2.98148 -0.00001 -0.00106 -0.00034 -0.00140 -2.98288 D80 0.15704 -0.00001 -0.00105 -0.00035 -0.00140 0.15564 D81 0.17479 -0.00001 -0.00128 -0.00024 -0.00152 0.17327 D82 -2.96988 -0.00001 -0.00127 -0.00025 -0.00152 -2.97140 D83 -3.14038 0.00000 -0.00004 -0.00001 -0.00005 -3.14043 D84 0.01387 -0.00000 -0.00014 -0.00000 -0.00014 0.01373 D85 0.00429 -0.00000 -0.00005 0.00000 -0.00005 0.00424 D86 -3.12465 -0.00000 -0.00015 0.00001 -0.00014 -3.12479 D87 3.14042 -0.00000 0.00005 0.00000 0.00005 3.14047 D88 0.00127 -0.00000 0.00001 -0.00001 0.00000 0.00127 D89 -0.00418 0.00000 0.00006 -0.00001 0.00005 -0.00413 D90 3.13985 -0.00000 0.00002 -0.00002 0.00000 3.13985 D91 -0.00150 0.00000 0.00001 0.00001 0.00002 -0.00148 D92 -3.13895 -0.00000 -0.00002 0.00000 -0.00002 -3.13896 D93 3.12770 0.00000 0.00010 0.00001 0.00011 3.12781 D94 -0.00975 0.00000 0.00008 -0.00000 0.00007 -0.00968 D95 -0.00145 -0.00000 0.00003 -0.00002 0.00002 -0.00144 D96 -3.14125 -0.00000 0.00001 -0.00000 0.00001 -3.14124 D97 3.13601 0.00000 0.00006 -0.00001 0.00005 3.13606 D98 -0.00378 0.00000 0.00004 0.00000 0.00005 -0.00374 D99 0.00157 0.00000 -0.00002 0.00001 -0.00001 0.00155 D100 3.14136 0.00000 -0.00001 0.00001 -0.00000 3.14136 D101 3.14136 -0.00000 -0.00001 -0.00001 -0.00001 3.14135 D102 -0.00204 0.00000 0.00000 -0.00000 0.00000 -0.00203 D103 0.00127 -0.00000 -0.00003 0.00001 -0.00002 0.00125 D104 3.14040 0.00000 0.00002 0.00001 0.00003 3.14043 D105 -3.13851 -0.00000 -0.00003 0.00000 -0.00003 -3.13854 D106 0.00062 0.00000 0.00001 0.00001 0.00002 0.00064 Item Value Threshold Converged? Maximum Force 0.000063 0.000002 NO RMS Force 0.000009 0.000001 NO Maximum Displacement 0.007083 0.000006 NO RMS Displacement 0.001648 0.000004 NO Predicted change in Energy=-1.067288D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.169990 5.338611 7.758789 2 9 0 -0.059518 7.413363 1.225061 3 9 0 2.947141 10.138246 4.859745 4 8 0 2.653572 5.910761 5.074020 5 1 0 1.704929 5.735552 5.005338 6 7 0 4.863500 6.181869 1.585769 7 7 0 4.829789 8.200634 2.607411 8 7 0 4.670809 7.206906 3.509574 9 7 0 1.848041 7.720043 8.777711 10 7 0 -0.027270 9.141238 16.002832 11 6 0 4.944398 7.534196 1.473427 12 6 0 4.682531 6.015360 2.883382 13 6 0 4.371045 7.498658 4.886349 14 6 0 2.858873 7.303407 5.166681 15 6 0 2.033761 8.090380 4.102621 16 6 0 1.298775 7.387152 3.145050 17 6 0 0.643562 8.101466 2.150867 18 6 0 0.654793 9.498616 2.116654 19 6 0 1.415616 10.190601 3.045919 20 6 0 2.101215 9.480027 3.995820 21 6 0 2.494464 7.835031 6.495343 22 6 0 2.158699 7.110698 7.621667 23 6 0 1.765882 5.495657 9.385082 24 6 0 1.636279 6.844023 9.764617 25 6 0 1.282806 7.314328 11.110699 26 6 0 1.239211 6.438616 12.204611 27 6 0 0.901588 6.904409 13.466497 28 6 0 0.603855 8.262304 13.646658 29 6 0 0.647766 9.148085 12.559873 30 6 0 0.986183 8.671893 11.303413 31 6 0 0.255719 8.746783 14.946058 32 1 0 5.100225 8.042606 0.531625 33 1 0 4.557336 5.081451 3.410357 34 1 0 1.268416 6.304284 3.119362 35 1 0 0.028152 9.998967 1.377219 36 1 0 2.494843 8.912889 6.617436 37 1 0 1.623544 4.617537 10.001693 38 1 0 1.479462 5.387498 12.084652 39 1 0 0.870841 6.225487 14.312042 40 1 0 0.415915 10.197832 12.706495 41 1 0 1.022645 9.346355 10.454786 42 1 0 4.664910 8.527917 5.079303 43 1 0 4.930709 6.824264 5.538490 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.208669 0.000000 3 F 5.660823 5.447561 0.000000 4 O 2.787327 4.942991 4.243079 0.000000 5 H 2.820520 4.496534 4.576899 0.967129 0.000000 6 N 6.787655 5.087513 5.481265 4.138258 4.676454 7 N 6.465478 5.141596 3.517344 4.007942 4.646658 8 N 5.272613 5.257150 3.658791 2.862993 3.632993 9 N 2.610185 7.795855 4.733517 4.199965 4.264912 10 N 9.340887 14.878478 11.576248 11.707341 11.642340 11 C 7.212746 5.011533 4.715640 4.565927 5.118953 12 C 5.526341 5.214544 4.890376 2.987726 3.667029 13 C 4.214423 5.748234 2.999272 2.346561 3.198574 14 C 3.324757 4.905656 2.852773 1.410743 1.953404 15 C 4.578029 3.622226 2.366697 2.465465 2.543274 16 C 5.122706 2.352022 3.636730 2.781390 2.520598 17 C 6.435226 1.350898 4.097923 4.169431 3.856430 18 C 7.171830 2.377701 3.631602 5.061011 4.858799 19 C 6.806029 3.633813 2.374506 4.895177 4.875498 20 C 5.596069 4.076392 1.376667 3.769253 3.898367 21 C 2.816681 5.871670 2.860926 2.397559 2.692823 22 C 1.777420 6.777069 4.173236 2.859240 2.990336 23 C 1.683091 8.578790 6.589968 4.421037 4.386733 24 C 2.564071 8.724902 6.052110 4.889536 4.887142 25 C 3.990721 9.976848 7.058254 6.347479 6.320297 26 C 4.673510 11.098980 8.399485 7.288647 7.248498 27 C 6.052974 12.289651 9.419032 8.630785 8.579207 28 C 6.757792 12.468233 9.285471 9.122566 9.070239 29 C 6.315034 11.488581 8.096883 8.398899 8.356672 30 C 5.007646 10.210317 6.893214 7.014939 6.986017 31 C 8.181497 13.789240 10.531554 10.547504 10.487403 32 H 8.254075 5.244020 5.268785 5.582492 6.071625 33 H 4.967335 5.615040 5.501330 2.660799 3.332873 34 H 4.823861 2.565511 4.532804 2.427798 2.017648 35 H 8.187235 2.591560 4.546195 6.105128 5.843931 36 H 3.766122 6.152321 2.189875 3.379364 3.649424 37 H 2.418505 9.363686 7.659619 5.197629 5.120561 38 H 4.380903 11.153624 8.770574 7.127503 7.091450 39 H 6.739396 13.173675 10.438708 9.413726 9.356841 40 H 7.153223 11.823817 8.245128 9.035528 8.993404 41 H 4.964555 9.491858 5.969528 6.589072 6.572663 42 H 4.855506 6.198196 2.364761 3.300759 4.069921 43 H 3.841674 6.622316 3.921442 2.497112 3.446041 6 7 8 9 10 6 N 0.000000 7 N 2.262808 0.000000 8 N 2.188345 1.351543 0.000000 9 N 7.948773 6.869817 5.998716 0.000000 10 N 15.509004 14.279813 13.486849 7.598616 0.000000 11 C 1.359394 1.320301 2.080352 7.935649 15.440326 12 C 1.320710 2.207548 1.346118 6.758949 14.285423 13 C 3.587516 2.428327 1.438919 4.642979 12.067288 14 C 4.254328 3.352519 2.457321 3.772917 11.363522 15 C 4.240799 3.172630 2.843634 4.693411 12.123002 16 C 4.073246 3.663177 3.396466 5.669159 13.044453 17 C 4.670339 4.212216 4.343391 6.746207 13.907123 18 C 5.384781 4.399567 4.829135 6.996916 13.907511 19 C 5.485424 3.976033 4.440011 6.256523 13.079170 20 C 4.931168 3.318078 3.465016 5.101776 12.198916 21 C 5.696420 4.550102 3.747778 2.374928 9.922583 22 C 6.679127 5.784932 4.819674 1.343222 8.896375 23 C 8.419942 7.914623 6.774111 2.307280 7.765325 24 C 8.817424 7.953899 6.961726 1.336503 6.852730 25 C 10.238561 9.255946 8.322693 2.434529 5.383945 26 C 11.223244 10.397269 9.379222 3.708959 4.830592 27 C 12.544740 11.620271 10.650767 4.852396 3.507019 28 C 12.959083 11.820629 10.973352 5.054571 2.592760 29 C 12.124430 10.836903 10.092619 4.217193 3.508516 30 C 10.754832 9.519235 8.744517 2.833371 4.830312 31 C 14.363417 13.170520 12.355461 6.452766 1.162948 32 H 2.151650 2.099284 3.122654 8.870100 16.335741 33 H 2.152621 3.232376 2.130792 6.565892 14.002532 34 H 3.910438 4.067138 3.541648 5.861505 13.255599 35 H 6.163953 5.272864 5.822097 7.954418 14.650847 36 H 6.195699 4.694634 4.159810 2.551082 9.721052 37 H 9.152717 8.820090 7.624845 3.342764 7.694331 38 H 11.059353 10.438224 9.328821 4.063555 5.631424 39 H 13.337963 12.512908 11.493314 5.815276 3.488119 40 H 12.632479 11.201008 10.565658 4.860635 3.489791 41 H 10.169838 8.797063 8.131563 2.477651 5.650239 42 H 4.212856 2.498909 2.051622 4.718647 11.904462 43 H 4.005146 3.239723 2.080977 4.560461 11.808995 11 12 13 14 15 11 C 0.000000 12 C 2.088877 0.000000 13 C 3.460929 2.511787 0.000000 14 C 4.247682 3.193469 1.550281 0.000000 15 C 3.961541 3.578859 2.535203 1.559602 0.000000 16 C 4.013292 3.660612 3.533184 2.554977 1.397024 17 C 4.390662 4.604529 4.662656 3.826177 2.396272 18 C 4.761659 5.379927 5.047927 4.356555 2.797990 19 C 4.688445 5.303940 4.400943 3.862190 2.430978 20 C 4.269943 4.461460 3.141813 2.585080 1.395377 21 C 5.595741 4.598381 2.494708 1.476741 2.450014 22 C 6.763159 5.479127 3.539343 2.560144 3.655006 23 C 8.766578 7.144861 5.571130 4.717786 5.891413 24 C 8.953426 7.570848 5.630719 4.779832 5.811162 25 C 10.311770 8.996343 6.950808 6.149428 7.090793 26 C 11.405570 9.945899 8.030507 7.273489 8.306737 27 C 12.671806 11.273343 9.274115 8.536809 9.506341 28 C 12.944419 11.727423 9.566498 8.826925 9.652089 29 C 11.998957 10.942018 8.687139 7.934174 8.635093 30 C 10.657882 9.571681 7.349318 6.560427 7.299793 31 C 14.316629 13.136418 10.940360 10.222327 11.007834 32 H 1.081551 3.132882 4.448730 5.201328 4.707174 33 H 3.149202 1.079612 2.838335 3.302505 3.987645 34 H 4.211250 3.434434 3.764979 2.778365 2.177771 35 H 5.500348 6.308794 6.117700 5.444175 3.884970 36 H 5.861907 5.208149 2.918364 2.197190 2.685780 37 H 9.605534 7.872843 6.482003 5.667211 6.857694 38 H 11.367154 9.763055 8.039516 7.309707 8.445451 39 H 13.532798 12.049374 10.134894 9.420818 10.443299 40 H 12.400965 11.497419 9.169694 8.437686 9.004745 41 H 9.966388 9.045245 6.755240 5.958979 6.553612 42 H 3.750724 3.336963 1.087640 2.183765 2.840473 43 H 4.126612 2.786668 1.092392 2.158778 3.472330 16 17 18 19 20 16 C 0.000000 17 C 1.388506 0.000000 18 C 2.435281 1.397614 0.000000 19 C 2.807633 2.400347 1.386083 0.000000 20 C 2.397466 2.725625 2.371444 1.370136 0.000000 21 C 3.585350 4.729831 5.032377 4.314065 3.017992 22 C 4.566836 5.762544 6.186198 5.565559 4.331719 23 C 6.537120 7.770696 8.371872 7.896213 6.710574 24 C 6.650381 7.780479 8.154846 7.509274 6.359537 25 C 7.965997 9.017029 9.276764 8.563368 7.482082 26 C 9.109276 10.207725 10.558031 9.898998 8.796447 27 C 10.340361 11.381696 11.645160 10.938543 9.887701 28 C 10.560898 11.496984 11.596208 10.805228 9.841930 29 C 9.600186 10.461493 10.449102 9.601654 8.692853 30 C 8.264814 9.176703 9.229833 8.406967 7.436215 31 C 11.924778 12.817323 12.857609 12.043391 11.128845 32 H 4.659467 4.742072 4.939043 4.950949 4.802175 33 H 4.000608 5.101415 6.034472 6.008880 5.071762 34 H 1.083598 2.135015 3.403779 3.889796 3.398098 35 H 3.400189 2.139572 1.090777 2.178609 3.379935 36 H 3.976923 4.902641 4.897540 3.943731 2.710989 37 H 7.402013 8.644860 9.324014 8.915440 7.742253 38 H 9.162300 10.331720 10.813989 10.235848 9.086505 39 H 11.235404 12.307117 12.628837 11.955937 10.887161 40 H 10.005028 10.764193 10.615587 9.712167 8.901199 41 H 7.572778 8.405268 8.347631 7.467161 6.549765 42 H 4.046423 4.992878 5.079427 4.178167 2.941595 43 H 4.385925 5.611316 6.094635 5.468182 4.175996 21 22 23 24 25 21 C 0.000000 22 C 1.380580 0.000000 23 C 3.788680 2.423283 0.000000 24 C 3.522319 2.221773 1.406746 0.000000 25 C 4.800079 3.603054 2.553171 1.469036 0.000000 26 C 6.010106 4.722344 3.019321 2.505112 1.401933 27 C 7.211123 5.982050 4.403354 3.774563 2.421393 28 C 7.409336 6.328053 5.212069 4.260007 2.791186 29 C 6.474019 5.551553 4.966861 3.754905 2.421992 30 C 5.108109 4.167418 3.791622 2.476212 1.402892 31 C 8.789644 7.742403 6.616257 5.689795 4.220997 32 H 6.511452 7.732381 9.797372 9.933965 11.270309 33 H 4.621124 5.254183 6.607657 7.212202 8.660460 34 H 3.904309 4.659791 6.337239 6.677279 8.054927 35 H 6.079516 7.202392 9.350154 9.104296 10.174580 36 H 1.084751 2.090302 4.457435 3.862912 4.920756 37 H 4.837898 3.488089 1.082388 2.239108 2.935758 38 H 6.185549 4.832083 2.716876 2.743832 2.167932 39 H 8.144173 6.870466 5.060502 4.652693 3.406448 40 H 6.962873 6.198643 5.913091 4.625146 3.407736 41 H 4.486373 3.783563 4.065039 2.667311 2.151055 42 H 2.682554 3.840992 6.011547 5.827545 7.020624 43 H 2.805799 3.479326 5.155346 5.358527 6.678089 26 27 28 29 30 26 C 0.000000 27 C 1.386833 0.000000 28 C 2.410189 1.401779 0.000000 29 C 2.795932 2.433202 1.402724 0.000000 30 C 2.421508 2.794653 2.409301 1.385632 0.000000 31 C 3.716237 2.449611 1.429811 2.451249 3.715918 32 H 12.399146 13.646792 13.866134 12.873430 11.547846 33 H 9.496882 10.854198 11.424959 10.748762 9.377886 34 H 9.086289 10.371013 10.728440 9.879051 8.524313 35 H 11.461901 12.509589 12.405102 11.232082 10.060233 36 H 6.238202 7.313144 7.308149 6.227324 4.928743 37 H 2.883902 4.213771 5.254508 5.293608 4.305636 38 H 1.084878 2.131771 3.386895 3.880665 3.411877 39 H 2.149973 1.084816 2.159315 3.414884 3.879439 40 H 3.880903 3.414692 2.159976 1.084999 2.149962 41 H 3.400549 3.879195 3.396850 2.147378 1.084618 42 H 8.177445 9.335062 9.484845 8.513576 7.231411 43 H 7.629748 8.893454 9.302258 8.546552 7.225465 31 32 33 34 35 31 C 0.000000 32 H 15.223040 0.000000 33 H 12.845659 4.165364 0.000000 34 H 12.118667 4.939727 3.520936 0.000000 35 H 13.628394 5.501664 6.987784 4.268957 0.000000 36 H 8.625961 6.677013 5.405475 4.532710 5.892708 37 H 6.585466 10.653665 7.229666 7.094907 10.290122 38 H 4.579299 12.394836 9.209255 9.014514 11.748237 39 H 2.671570 14.528919 11.564852 11.200016 13.500330 40 H 2.673358 13.221770 11.390650 10.382658 11.337654 41 H 4.595561 10.807199 8.961442 7.945001 9.155170 42 H 10.809335 4.594170 3.830806 4.508001 6.113014 43 H 10.679604 5.155753 2.775924 4.419835 7.171470 36 37 38 39 40 36 H 0.000000 37 H 5.537364 0.000000 38 H 6.584059 2.225381 0.000000 39 H 8.310624 4.661671 2.456402 0.000000 40 H 6.561224 6.317754 4.965595 4.308627 0.000000 41 H 4.132858 4.788329 4.305542 4.963998 2.482605 42 H 2.687611 6.983616 8.311692 10.244004 8.889130 43 H 3.385251 5.977220 7.538411 9.685880 9.118367 41 42 43 41 H 0.000000 42 H 6.544598 0.000000 43 H 6.767856 1.784359 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3403200 0.0577818 0.0549227 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.1438328357 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2815.0990555206 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-19779.chk" B after Tr= 0.000467 -0.000204 -0.000064 Rot= 1.000000 0.000002 -0.000004 -0.000020 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 372. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3204 1106. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1408. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2878 226. Error on total polarization charges = 0.01016 SCF Done: E(RAPFD) = -1753.59186225 A.U. after 8 cycles NFock= 8 Conv=0.84D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000009087 0.000002722 -0.000017030 2 9 -0.000004303 0.000007037 -0.000001615 3 9 0.000005833 0.000025967 0.000010555 4 8 0.000019736 0.000037630 -0.000030800 5 1 -0.000011336 -0.000001018 0.000012802 6 7 0.000000649 -0.000002097 0.000023249 7 7 -0.000001945 0.000015562 0.000013406 8 7 -0.000016587 0.000012846 -0.000007898 9 7 -0.000008596 -0.000014469 0.000004678 10 7 -0.000010133 -0.000005032 -0.000006142 11 6 -0.000001636 -0.000020723 0.000011967 12 6 0.000009459 -0.000007538 -0.000024891 13 6 0.000022022 -0.000004219 -0.000007290 14 6 0.000030824 -0.000055191 0.000002765 15 6 -0.000007828 0.000036063 -0.000012849 16 6 -0.000018202 -0.000021063 -0.000007054 17 6 0.000012984 -0.000000080 0.000020398 18 6 -0.000001468 0.000002131 -0.000005200 19 6 0.000005436 0.000001821 -0.000007357 20 6 -0.000023960 -0.000025899 -0.000007335 21 6 -0.000012514 0.000029220 0.000013746 22 6 -0.000010213 0.000001571 0.000008798 23 6 -0.000005553 -0.000000590 0.000033014 24 6 0.000004684 0.000004086 -0.000026484 25 6 0.000002574 -0.000009862 0.000000376 26 6 -0.000007017 0.000008810 0.000009079 27 6 0.000002474 -0.000006961 -0.000013671 28 6 -0.000013128 0.000004774 0.000007918 29 6 0.000002049 -0.000012499 -0.000006746 30 6 0.000002416 0.000010956 0.000008184 31 6 0.000021219 0.000006481 0.000006713 32 1 0.000000078 0.000001853 0.000003836 33 1 -0.000003908 -0.000004871 -0.000006057 34 1 0.000006533 0.000003880 0.000000219 35 1 0.000004882 0.000001175 0.000001633 36 1 0.000003583 -0.000006112 -0.000002914 37 1 0.000001676 0.000001307 -0.000001369 38 1 -0.000001869 -0.000002280 -0.000000661 39 1 -0.000001539 0.000000224 0.000002468 40 1 -0.000000534 0.000001623 0.000002028 41 1 0.000002004 -0.000002525 -0.000001690 42 1 -0.000006278 -0.000007336 -0.000000347 43 1 -0.000001655 -0.000007375 -0.000002434 ------------------------------------------------------------------- Cartesian Forces: Max 0.000055191 RMS 0.000013045 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000035895 RMS 0.000008248 Search for a local minimum. Step number 14 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 DE= -1.25D-07 DEPred=-1.07D-07 R= 1.17D+00 Trust test= 1.17D+00 RLast= 5.22D-03 DXMaxT set to 3.93D-01 ITU= 0 0 0 0 1 0 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00179 0.00499 0.00820 0.01065 0.01195 Eigenvalues --- 0.01304 0.01494 0.01565 0.01716 0.01792 Eigenvalues --- 0.01808 0.01838 0.01964 0.02019 0.02061 Eigenvalues --- 0.02064 0.02118 0.02123 0.02131 0.02158 Eigenvalues --- 0.02166 0.02166 0.02183 0.02197 0.02200 Eigenvalues --- 0.02238 0.02294 0.02303 0.02372 0.02406 Eigenvalues --- 0.02456 0.02503 0.02539 0.03231 0.04634 Eigenvalues --- 0.05487 0.05517 0.06127 0.06754 0.07674 Eigenvalues --- 0.07817 0.08466 0.09213 0.11885 0.12793 Eigenvalues --- 0.15711 0.15813 0.15969 0.16000 0.16000 Eigenvalues --- 0.16004 0.16006 0.16018 0.16058 0.16079 Eigenvalues --- 0.16165 0.16784 0.21103 0.22037 0.22254 Eigenvalues --- 0.22733 0.23022 0.23313 0.23580 0.23707 Eigenvalues --- 0.23996 0.24035 0.24834 0.24957 0.24995 Eigenvalues --- 0.25068 0.25141 0.25654 0.25895 0.26472 Eigenvalues --- 0.26926 0.28438 0.30612 0.33325 0.34363 Eigenvalues --- 0.34438 0.34899 0.34963 0.35254 0.35299 Eigenvalues --- 0.35308 0.35365 0.35383 0.35556 0.35729 Eigenvalues --- 0.35827 0.35910 0.36225 0.36614 0.39018 Eigenvalues --- 0.40725 0.41209 0.41304 0.41604 0.42330 Eigenvalues --- 0.43136 0.44243 0.44347 0.45362 0.45569 Eigenvalues --- 0.46407 0.46578 0.46713 0.46802 0.48170 Eigenvalues --- 0.48752 0.49852 0.51500 0.52229 0.53545 Eigenvalues --- 0.53817 0.54549 0.55123 0.56739 0.56809 Eigenvalues --- 0.60118 0.69920 1.26283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-1.53943254D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.77366 -0.33273 -0.44782 -0.10087 0.03505 RFO-DIIS coefs: 0.07270 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00128845 RMS(Int)= 0.00000030 Iteration 2 RMS(Cart)= 0.00000065 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35884 0.00000 -0.00008 0.00001 -0.00007 3.35877 R2 3.18058 0.00002 0.00005 -0.00000 0.00005 3.18063 R3 2.55283 0.00000 0.00001 0.00002 0.00003 2.55286 R4 2.60152 0.00002 -0.00009 0.00005 -0.00004 2.60148 R5 1.82761 0.00001 0.00008 -0.00003 0.00005 1.82766 R6 2.66592 -0.00004 -0.00011 -0.00005 -0.00016 2.66576 R7 2.56888 -0.00000 -0.00002 0.00000 -0.00002 2.56887 R8 2.49578 -0.00003 -0.00002 0.00000 -0.00002 2.49576 R9 2.55405 -0.00001 -0.00001 0.00000 -0.00001 2.55404 R10 2.49501 0.00000 0.00001 0.00000 0.00001 2.49501 R11 2.54379 0.00002 0.00003 -0.00001 0.00002 2.54382 R12 2.71916 -0.00001 -0.00003 0.00000 -0.00003 2.71913 R13 2.53832 -0.00000 0.00001 0.00000 0.00001 2.53833 R14 2.52562 -0.00001 -0.00003 0.00001 -0.00002 2.52561 R15 2.19765 -0.00000 -0.00001 0.00001 -0.00001 2.19765 R16 2.04384 -0.00000 0.00000 0.00000 0.00000 2.04384 R17 2.04017 0.00000 0.00001 -0.00000 0.00001 2.04018 R18 2.92961 -0.00000 0.00014 -0.00003 0.00011 2.92972 R19 2.05534 -0.00001 0.00004 -0.00004 0.00000 2.05534 R20 2.06432 0.00000 0.00000 0.00000 0.00001 2.06433 R21 2.94722 0.00003 0.00001 0.00010 0.00010 2.94732 R22 2.79064 0.00003 -0.00002 0.00006 0.00004 2.79067 R23 2.63999 0.00001 0.00000 0.00000 0.00001 2.64000 R24 2.63688 0.00000 -0.00009 0.00004 -0.00005 2.63683 R25 2.62390 -0.00001 0.00001 -0.00002 -0.00001 2.62389 R26 2.04770 -0.00000 -0.00001 -0.00001 -0.00002 2.04769 R27 2.64111 -0.00000 -0.00004 0.00000 -0.00004 2.64107 R28 2.61932 -0.00001 -0.00003 0.00002 -0.00001 2.61931 R29 2.06127 -0.00000 0.00000 -0.00001 -0.00001 2.06126 R30 2.58918 -0.00000 0.00005 -0.00000 0.00005 2.58923 R31 2.60892 0.00001 -0.00002 0.00004 0.00003 2.60894 R32 2.04988 -0.00001 0.00000 -0.00002 -0.00001 2.04987 R33 2.65836 -0.00001 0.00002 -0.00001 0.00001 2.65837 R34 2.04542 -0.00000 -0.00001 0.00000 -0.00001 2.04540 R35 2.77608 0.00001 0.00001 0.00001 0.00002 2.77609 R36 2.64927 0.00000 0.00001 -0.00000 0.00001 2.64928 R37 2.65108 0.00000 0.00002 -0.00001 0.00001 2.65109 R38 2.62074 -0.00001 -0.00003 0.00001 -0.00002 2.62071 R39 2.05012 0.00000 0.00001 -0.00001 0.00001 2.05013 R40 2.64898 0.00000 -0.00000 0.00000 0.00000 2.64898 R41 2.05001 0.00000 0.00002 -0.00001 0.00001 2.05001 R42 2.65076 -0.00000 -0.00002 0.00000 -0.00001 2.65075 R43 2.70195 -0.00000 0.00003 -0.00002 0.00001 2.70196 R44 2.61847 -0.00000 -0.00001 0.00000 -0.00000 2.61846 R45 2.05035 0.00000 0.00001 -0.00001 0.00001 2.05036 R46 2.04963 0.00000 -0.00000 0.00000 -0.00000 2.04963 A1 1.55079 0.00000 0.00001 0.00002 0.00004 1.55082 A2 1.90313 -0.00000 -0.00008 0.00002 -0.00006 1.90307 A3 1.78725 -0.00000 -0.00002 0.00003 0.00001 1.78727 A4 1.78482 -0.00002 -0.00002 0.00001 -0.00000 1.78481 A5 1.91696 0.00001 -0.00001 0.00001 0.00000 1.91696 A6 2.11076 -0.00001 -0.00001 0.00002 0.00001 2.11077 A7 2.24770 0.00000 -0.00001 -0.00001 -0.00001 2.24769 A8 1.95501 0.00001 0.00000 0.00002 0.00003 1.95503 A9 2.01086 0.00001 0.00003 -0.00003 -0.00000 2.01085 A10 2.15097 -0.00000 -0.00002 0.00003 0.00001 2.15097 A11 2.12132 -0.00001 -0.00001 0.00000 -0.00001 2.12131 A12 1.92479 -0.00000 0.00001 -0.00002 -0.00001 1.92477 A13 2.21997 -0.00001 -0.00007 0.00002 -0.00005 2.21992 A14 2.13843 0.00001 0.00006 0.00000 0.00006 2.13849 A15 1.92910 -0.00000 0.00004 0.00000 0.00004 1.92914 A16 1.88108 0.00000 0.00006 -0.00001 0.00005 1.88113 A17 1.91697 -0.00000 -0.00004 -0.00001 -0.00004 1.91692 A18 1.92906 -0.00000 -0.00016 0.00006 -0.00010 1.92896 A19 1.89023 0.00000 0.00006 -0.00005 0.00001 1.89024 A20 1.91759 0.00000 0.00004 0.00000 0.00005 1.91764 A21 1.82803 -0.00002 0.00016 -0.00016 -0.00000 1.82802 A22 1.95662 -0.00001 -0.00001 -0.00015 -0.00016 1.95646 A23 1.95904 0.00001 0.00008 0.00004 0.00012 1.95916 A24 1.90617 0.00002 -0.00031 0.00020 -0.00012 1.90605 A25 1.93698 0.00001 -0.00036 0.00017 -0.00019 1.93679 A26 1.87721 -0.00001 0.00040 -0.00008 0.00032 1.87753 A27 2.08516 -0.00003 -0.00004 -0.00016 -0.00020 2.08496 A28 2.12842 0.00003 -0.00010 0.00021 0.00010 2.12852 A29 2.06494 -0.00000 0.00012 -0.00003 0.00009 2.06504 A30 2.07154 -0.00001 -0.00010 0.00003 -0.00007 2.07147 A31 2.13415 -0.00000 -0.00004 -0.00004 -0.00009 2.13407 A32 2.07591 0.00001 0.00014 0.00002 0.00015 2.07606 A33 2.06491 0.00000 -0.00000 0.00002 0.00002 2.06492 A34 2.09048 -0.00001 -0.00008 0.00000 -0.00007 2.09041 A35 2.12706 0.00001 0.00008 -0.00002 0.00006 2.12712 A36 2.07953 -0.00000 -0.00007 0.00004 -0.00003 2.07950 A37 2.06069 0.00000 0.00012 -0.00005 0.00007 2.06076 A38 2.14220 -0.00000 -0.00004 0.00001 -0.00003 2.14217 A39 2.07208 0.00000 0.00010 -0.00004 0.00005 2.07213 A40 2.04635 0.00002 0.00002 0.00009 0.00010 2.04646 A41 2.08815 -0.00002 0.00010 -0.00012 -0.00002 2.08813 A42 2.14762 -0.00000 -0.00012 0.00004 -0.00008 2.14753 A43 2.22077 0.00000 -0.00006 0.00003 -0.00003 2.22074 A44 2.04754 -0.00000 0.00008 -0.00004 0.00004 2.04758 A45 2.01483 0.00000 -0.00002 0.00001 -0.00001 2.01482 A46 1.96856 -0.00000 0.00001 -0.00003 -0.00002 1.96854 A47 2.19503 0.00000 -0.00002 0.00002 0.00000 2.19503 A48 2.11810 0.00000 0.00000 0.00001 0.00001 2.11811 A49 1.95223 -0.00001 -0.00004 -0.00001 -0.00005 1.95218 A50 2.10172 0.00000 -0.00003 0.00000 -0.00002 2.10169 A51 2.22913 0.00001 0.00007 0.00001 0.00008 2.22921 A52 1.99812 0.00001 0.00001 0.00000 0.00001 1.99812 A53 2.10007 -0.00000 -0.00002 0.00001 -0.00001 2.10005 A54 2.18492 -0.00000 0.00002 -0.00001 0.00001 2.18493 A55 2.12056 0.00001 0.00001 0.00002 0.00003 2.12059 A56 2.07893 -0.00000 0.00002 -0.00002 0.00000 2.07893 A57 2.08369 -0.00000 -0.00003 -0.00000 -0.00003 2.08366 A58 2.10338 0.00000 0.00002 0.00001 0.00002 2.10340 A59 2.10836 -0.00000 0.00001 0.00000 0.00001 2.10837 A60 2.07138 -0.00000 -0.00002 -0.00001 -0.00003 2.07135 A61 2.08749 0.00000 0.00001 -0.00000 0.00001 2.08749 A62 2.10124 0.00000 0.00000 0.00001 0.00001 2.10124 A63 2.09446 -0.00000 -0.00001 -0.00000 -0.00002 2.09444 A64 2.10073 -0.00001 -0.00002 -0.00000 -0.00002 2.10071 A65 2.09065 0.00000 0.00001 0.00000 0.00001 2.09066 A66 2.09180 0.00000 0.00001 0.00000 0.00001 2.09181 A67 2.08653 0.00000 0.00002 0.00000 0.00002 2.08655 A68 2.09389 -0.00000 -0.00001 -0.00000 -0.00002 2.09388 A69 2.10276 -0.00000 -0.00001 -0.00000 -0.00001 2.10275 A70 2.10454 0.00000 -0.00000 0.00000 0.00000 2.10455 A71 2.07964 -0.00000 -0.00000 -0.00001 -0.00001 2.07962 A72 2.09900 0.00000 0.00000 0.00001 0.00001 2.09901 A73 3.14193 -0.00000 0.00007 -0.00008 -0.00001 3.14191 A74 3.14183 -0.00002 0.00013 -0.00025 -0.00012 3.14171 D1 -0.00843 0.00000 -0.00011 0.00008 -0.00003 -0.00846 D2 3.07476 -0.00000 -0.00016 -0.00001 -0.00017 3.07459 D3 0.00146 -0.00000 0.00008 -0.00005 0.00003 0.00149 D4 3.12813 0.00000 0.00022 -0.00002 0.00020 3.12833 D5 -2.88284 -0.00001 -0.00153 -0.00004 -0.00156 -2.88440 D6 -0.81802 0.00000 -0.00181 0.00002 -0.00179 -0.81981 D7 1.29715 -0.00001 -0.00124 -0.00016 -0.00140 1.29576 D8 0.00328 0.00000 0.00009 0.00012 0.00021 0.00349 D9 3.13548 0.00000 -0.00000 -0.00001 -0.00001 3.13547 D10 -0.01066 -0.00000 -0.00005 -0.00009 -0.00014 -0.01080 D11 3.13070 -0.00000 -0.00004 -0.00002 -0.00006 3.13063 D12 -0.01168 -0.00000 0.00005 0.00003 0.00009 -0.01160 D13 -3.03088 -0.00000 0.00020 -0.00016 0.00005 -3.03083 D14 0.00519 0.00000 -0.00009 -0.00010 -0.00019 0.00500 D15 -3.12719 0.00000 -0.00000 0.00003 0.00003 -3.12716 D16 0.01482 0.00000 -0.00000 0.00004 0.00004 0.01485 D17 -3.12656 0.00000 -0.00000 -0.00003 -0.00003 -3.12659 D18 3.02166 0.00000 -0.00017 0.00025 0.00008 3.02174 D19 -0.11971 0.00000 -0.00017 0.00018 0.00001 -0.11971 D20 1.75579 0.00000 -0.00041 0.00023 -0.00018 1.75562 D21 -0.35400 0.00000 -0.00027 0.00016 -0.00011 -0.35411 D22 -2.44274 -0.00000 -0.00033 0.00017 -0.00017 -2.44291 D23 -1.23793 -0.00000 -0.00022 -0.00000 -0.00022 -1.23815 D24 2.93546 -0.00000 -0.00009 -0.00007 -0.00016 2.93531 D25 0.84673 -0.00000 -0.00015 -0.00006 -0.00021 0.84651 D26 0.01329 -0.00000 0.00012 -0.00010 0.00002 0.01331 D27 -3.07281 0.00000 0.00016 -0.00001 0.00015 -3.07266 D28 -0.01238 0.00000 -0.00006 0.00007 0.00001 -0.01237 D29 -3.14090 -0.00000 -0.00016 0.00005 -0.00011 -3.14101 D30 1.20743 -0.00001 -0.00012 -0.00007 -0.00019 1.20724 D31 -0.89132 0.00000 -0.00004 0.00009 0.00005 -0.89127 D32 -2.95797 0.00000 -0.00013 -0.00003 -0.00015 -2.95813 D33 -2.99476 -0.00001 -0.00013 -0.00004 -0.00017 -2.99493 D34 1.18967 0.00000 -0.00005 0.00012 0.00008 1.18975 D35 -0.87698 0.00000 -0.00013 0.00000 -0.00013 -0.87711 D36 -0.89329 -0.00000 -0.00014 -0.00003 -0.00017 -0.89346 D37 -2.99205 0.00000 -0.00006 0.00013 0.00007 -2.99197 D38 1.22449 0.00001 -0.00014 0.00001 -0.00013 1.22436 D39 -0.08568 0.00000 -0.00034 0.00005 -0.00029 -0.08597 D40 -3.12190 0.00000 -0.00009 -0.00021 -0.00030 -3.12219 D41 1.93223 -0.00001 -0.00035 -0.00011 -0.00046 1.93177 D42 -1.10399 -0.00001 -0.00009 -0.00037 -0.00046 -1.10446 D43 -2.24733 0.00000 -0.00072 0.00015 -0.00057 -2.24790 D44 0.99963 -0.00000 -0.00046 -0.00011 -0.00057 0.99907 D45 0.14767 0.00000 0.00115 -0.00012 0.00103 0.14870 D46 -3.00425 0.00000 0.00076 -0.00004 0.00072 -3.00353 D47 -1.89126 0.00001 0.00114 -0.00006 0.00108 -1.89017 D48 1.24001 0.00001 0.00075 0.00003 0.00078 1.24078 D49 2.30785 -0.00001 0.00148 -0.00034 0.00114 2.30899 D50 -0.84407 -0.00001 0.00108 -0.00025 0.00083 -0.84324 D51 -3.06638 -0.00000 0.00023 -0.00011 0.00012 -3.06626 D52 0.01412 -0.00000 0.00016 -0.00009 0.00008 0.01419 D53 -0.02633 0.00000 -0.00003 0.00015 0.00012 -0.02621 D54 3.05416 0.00000 -0.00010 0.00018 0.00008 3.05424 D55 0.01684 -0.00000 -0.00030 0.00003 -0.00027 0.01656 D56 3.10866 -0.00001 -0.00031 0.00003 -0.00027 3.10839 D57 -3.02056 -0.00000 -0.00004 -0.00022 -0.00026 -3.02082 D58 0.07126 -0.00001 -0.00004 -0.00021 -0.00026 0.07101 D59 3.13603 0.00000 0.00013 -0.00011 0.00002 3.13605 D60 -0.04709 0.00000 0.00011 0.00000 0.00012 -0.04697 D61 0.05346 0.00000 0.00020 -0.00013 0.00007 0.05353 D62 -3.12965 0.00000 0.00018 -0.00002 0.00016 -3.12949 D63 -3.10502 -0.00000 -0.00015 0.00001 -0.00014 -3.10516 D64 0.07737 -0.00000 -0.00025 0.00004 -0.00021 0.07716 D65 0.07870 -0.00000 -0.00014 -0.00010 -0.00024 0.07846 D66 -3.02211 -0.00000 -0.00023 -0.00008 -0.00031 -3.02242 D67 -0.03448 0.00000 0.00007 0.00004 0.00011 -0.03436 D68 3.06433 0.00000 0.00017 0.00001 0.00019 3.06451 D69 3.05046 0.00000 0.00001 0.00013 0.00014 3.05060 D70 -0.04022 0.00000 0.00002 0.00012 0.00014 -0.04008 D71 0.06049 0.00001 -0.00042 0.00026 -0.00016 0.06033 D72 3.13903 0.00000 -0.00047 0.00016 -0.00031 3.13872 D73 -3.07094 0.00001 -0.00004 0.00018 0.00014 -3.07079 D74 0.00760 0.00000 -0.00009 0.00007 -0.00001 0.00759 D75 0.00585 0.00000 -0.00003 -0.00000 -0.00003 0.00582 D76 3.13364 0.00000 0.00008 0.00002 0.00010 3.13374 D77 -3.11947 -0.00000 -0.00018 -0.00003 -0.00021 -3.11968 D78 0.00832 -0.00000 -0.00007 -0.00001 -0.00008 0.00823 D79 -2.98288 -0.00001 -0.00134 -0.00024 -0.00158 -2.98446 D80 0.15564 -0.00001 -0.00133 -0.00026 -0.00158 0.15405 D81 0.17327 -0.00001 -0.00146 -0.00025 -0.00171 0.17155 D82 -2.97140 -0.00001 -0.00144 -0.00027 -0.00172 -2.97312 D83 -3.14043 0.00000 -0.00004 -0.00001 -0.00005 -3.14048 D84 0.01373 -0.00000 -0.00012 -0.00004 -0.00015 0.01357 D85 0.00424 0.00000 -0.00005 0.00001 -0.00004 0.00420 D86 -3.12479 -0.00000 -0.00013 -0.00002 -0.00015 -3.12493 D87 3.14047 -0.00000 0.00004 0.00001 0.00005 3.14052 D88 0.00127 -0.00000 -0.00002 0.00002 -0.00000 0.00126 D89 -0.00413 -0.00000 0.00005 -0.00001 0.00004 -0.00408 D90 3.13985 -0.00000 -0.00000 -0.00000 -0.00001 3.13985 D91 -0.00148 -0.00000 0.00002 -0.00001 0.00001 -0.00147 D92 -3.13896 -0.00000 -0.00001 -0.00000 -0.00002 -3.13898 D93 3.12781 0.00000 0.00010 0.00002 0.00011 3.12792 D94 -0.00968 0.00000 0.00007 0.00002 0.00009 -0.00959 D95 -0.00144 0.00000 0.00002 0.00001 0.00003 -0.00141 D96 -3.14124 0.00000 0.00001 0.00001 0.00003 -3.14121 D97 3.13606 0.00000 0.00005 0.00001 0.00005 3.13611 D98 -0.00374 0.00000 0.00004 0.00001 0.00005 -0.00368 D99 0.00155 -0.00000 -0.00001 -0.00001 -0.00003 0.00153 D100 3.14136 -0.00000 -0.00000 0.00000 0.00000 3.14136 D101 3.14135 -0.00000 -0.00001 -0.00002 -0.00003 3.14132 D102 -0.00203 -0.00000 0.00000 -0.00000 -0.00000 -0.00203 D103 0.00125 0.00000 -0.00002 0.00001 -0.00001 0.00124 D104 3.14043 0.00000 0.00004 0.00000 0.00004 3.14047 D105 -3.13854 -0.00000 -0.00003 -0.00000 -0.00003 -3.13858 D106 0.00064 0.00000 0.00003 -0.00001 0.00002 0.00065 Item Value Threshold Converged? Maximum Force 0.000036 0.000002 NO RMS Force 0.000008 0.000001 NO Maximum Displacement 0.005271 0.000006 NO RMS Displacement 0.001288 0.000004 NO Predicted change in Energy=-7.467651D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.170422 5.338737 7.758989 2 9 0 -0.057540 7.412908 1.222551 3 9 0 2.944851 10.138813 4.860051 4 8 0 2.652248 5.911095 5.073599 5 1 0 1.703508 5.735888 5.005888 6 7 0 4.864302 6.181924 1.586726 7 7 0 4.829607 8.200774 2.608154 8 7 0 4.670373 7.207099 3.510323 9 7 0 1.847035 7.719998 8.777733 10 7 0 -0.025980 9.141001 16.003493 11 6 0 4.944822 7.534256 1.474276 12 6 0 4.682658 6.015487 2.884245 13 6 0 4.369893 7.498893 4.886917 14 6 0 2.857532 7.303638 5.166548 15 6 0 2.033050 8.090584 4.101899 16 6 0 1.299108 7.387065 3.143735 17 6 0 0.644584 8.101194 2.148970 18 6 0 0.655550 9.498323 2.114601 19 6 0 1.415253 10.190541 3.044598 20 6 0 2.100133 9.480233 3.995252 21 6 0 2.492787 7.835212 6.495161 22 6 0 2.157773 7.110761 7.621649 23 6 0 1.766769 5.495634 9.385438 24 6 0 1.636266 6.843959 9.764823 25 6 0 1.283023 7.314208 11.110994 26 6 0 1.238629 6.438286 12.204714 27 6 0 0.901299 6.904045 13.466679 28 6 0 0.604648 8.262135 13.647157 29 6 0 0.649324 9.148114 12.560574 30 6 0 0.987441 8.671959 11.304021 31 6 0 0.256843 8.746599 14.946659 32 1 0 5.101022 8.042615 0.532508 33 1 0 4.557424 5.081563 3.411193 34 1 0 1.269183 6.304192 3.118149 35 1 0 0.029656 9.998513 1.374430 36 1 0 2.492509 8.913072 6.617165 37 1 0 1.625494 4.617457 10.002201 38 1 0 1.477932 5.386974 12.084530 39 1 0 0.869919 6.224944 14.312062 40 1 0 0.418309 10.198018 12.707433 41 1 0 1.024520 9.346595 10.455560 42 1 0 4.663563 8.528180 5.080017 43 1 0 4.929258 6.824515 5.539336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.210480 0.000000 3 F 5.660770 5.447597 0.000000 4 O 2.787664 4.942566 4.243209 0.000000 5 H 2.820516 4.497479 4.576893 0.967156 0.000000 6 N 6.787105 5.086499 5.482328 4.138214 4.677631 7 N 6.464799 5.140509 3.518429 4.007735 4.647288 8 N 5.271783 5.256369 3.659800 2.862916 3.633657 9 N 2.610138 7.797594 4.733297 4.200132 4.264283 10 N 9.340944 14.881651 11.575740 11.707595 11.641875 11 C 7.212158 5.010161 4.716681 4.565706 5.119817 12 C 5.525618 5.213779 4.891381 2.987764 3.668090 13 C 4.213401 5.747794 3.000108 2.346542 3.198742 14 C 3.324712 4.905577 2.853030 1.410658 1.953311 15 C 4.578848 3.622217 2.366732 2.465315 2.543695 16 C 5.124003 2.352044 3.636801 2.780980 2.521416 17 C 6.436744 1.350914 4.097936 4.169017 3.857197 18 C 7.173291 2.377647 3.631614 5.060698 4.859389 19 C 6.807038 3.633761 2.374493 4.894963 4.875826 20 C 5.596664 4.076427 1.376646 3.769139 3.898566 21 C 2.816659 5.872216 2.860861 2.397601 2.692222 22 C 1.777383 6.778448 4.173130 2.859416 2.989789 23 C 1.683119 8.581187 6.589850 4.421385 4.386592 24 C 2.564056 8.727146 6.051880 4.889789 4.886697 25 C 3.990726 9.979386 7.057928 6.347727 6.319828 26 C 4.673512 11.101254 8.399356 7.288968 7.247936 27 C 6.052981 12.292150 9.418804 8.631081 8.578643 28 C 6.757841 12.471187 9.285026 9.122826 9.069782 29 C 6.315086 11.491795 8.096233 8.399095 8.356307 30 C 5.007700 10.213384 6.892594 7.015134 6.985681 31 C 8.181559 13.792342 10.531064 10.547766 10.486952 32 H 8.253569 5.242466 5.269796 5.582238 6.072497 33 H 4.966614 5.614554 5.502306 2.661093 3.334071 34 H 4.825115 2.565684 4.532814 2.427175 2.018704 35 H 8.188955 2.591529 4.546163 6.104820 5.844590 36 H 3.766082 6.152649 2.189635 3.379346 3.648731 37 H 2.418509 9.366397 7.659489 5.197965 5.120559 38 H 4.380887 11.155476 8.770685 7.127894 7.090825 39 H 6.739394 13.175991 10.438593 9.414053 9.356224 40 H 7.153293 11.827332 8.244290 9.035686 8.993116 41 H 4.964626 9.495180 5.968668 6.589208 6.572454 42 H 4.854399 6.197797 2.365691 3.300691 4.069928 43 H 3.839997 6.621857 3.922229 2.497203 3.446033 6 7 8 9 10 6 N 0.000000 7 N 2.262803 0.000000 8 N 2.188337 1.351538 0.000000 9 N 7.948595 6.869540 5.998326 0.000000 10 N 15.508519 14.279211 13.486104 7.598621 0.000000 11 C 1.359386 1.320304 2.080347 7.935444 15.439840 12 C 1.320701 2.207556 1.346130 6.758648 14.284775 13 C 3.587493 2.428319 1.438903 4.642429 12.066420 14 C 4.254468 3.352508 2.457396 3.772945 11.363535 15 C 4.240880 3.172403 2.843585 4.694184 12.123982 16 C 4.072745 3.662430 3.395909 5.670361 13.046284 17 C 4.669661 4.211316 4.342771 6.747718 13.909661 18 C 5.384305 4.398861 4.828720 6.998528 13.910193 19 C 5.485467 3.975861 4.440003 6.257703 13.080965 20 C 4.931579 3.318296 3.465318 5.102412 12.199725 21 C 5.696506 4.550075 3.747755 2.374953 9.922583 22 C 6.678947 5.784631 4.819278 1.343227 8.896402 23 C 8.419360 7.913934 6.773257 2.307281 7.765391 24 C 8.817016 7.953382 6.961066 1.336494 6.852771 25 C 10.238130 9.255406 8.322007 2.434519 5.383978 26 C 11.222874 10.396896 9.378720 3.709063 4.830593 27 C 12.544327 11.619839 10.650201 4.852464 3.507029 28 C 12.958624 11.820052 10.972631 5.054575 2.592763 29 C 12.123930 10.836184 10.091750 4.217098 3.508529 30 C 10.754355 9.518526 8.743656 2.833242 4.830328 31 C 14.362941 13.169920 12.354720 6.452772 1.162944 32 H 2.151647 2.099283 3.122648 8.869963 16.335360 33 H 2.152591 3.232404 2.130843 6.565615 14.001881 34 H 3.909614 4.066170 3.540781 5.862534 13.257338 35 H 6.163215 5.271951 5.821536 7.956343 14.654280 36 H 6.195958 4.694844 4.160036 2.551101 9.721003 37 H 9.151920 8.819208 7.623779 3.342778 7.694500 38 H 11.059084 10.438050 9.328535 4.063760 5.631407 39 H 13.337583 12.512573 11.492852 5.815388 3.488118 40 H 12.631943 11.200177 10.564681 4.860492 3.489798 41 H 10.169330 8.796213 8.130560 2.477388 5.650255 42 H 4.212873 2.498974 2.051643 4.717954 11.903348 43 H 4.005031 3.239730 2.080935 4.559518 11.807586 11 12 13 14 15 11 C 0.000000 12 C 2.088876 0.000000 13 C 3.460912 2.511775 0.000000 14 C 4.247687 3.193639 1.550341 0.000000 15 C 3.961353 3.578985 2.535190 1.559657 0.000000 16 C 4.012480 3.660188 3.532833 2.554881 1.397028 17 C 4.389611 4.604004 4.662301 3.826096 2.396222 18 C 4.760823 5.379600 5.047752 4.356574 2.797961 19 C 4.688243 5.304030 4.401024 3.862259 2.430921 20 C 4.270177 4.461866 3.142068 2.585179 1.395349 21 C 5.595743 4.598440 2.494612 1.476761 2.450363 22 C 6.762928 5.478839 3.538768 2.560153 3.655715 23 C 8.765986 7.144101 5.570099 4.717805 5.892407 24 C 8.953001 7.570286 5.629886 4.779846 5.812075 25 C 10.311330 8.995754 6.949965 6.149441 7.091736 26 C 11.405233 9.945414 8.029935 7.273614 8.307636 27 C 12.671424 11.272805 9.273473 8.536902 9.507252 28 C 12.943955 11.726802 9.565637 8.826944 9.653068 29 C 11.998411 10.941320 8.686057 7.934097 8.636102 30 C 10.657351 9.571003 7.348217 6.560344 7.300812 31 C 14.316147 13.135778 10.939487 10.222343 11.008819 32 H 1.081552 3.132881 4.448715 5.201314 4.706942 33 H 3.149195 1.079617 2.838382 3.302806 3.987950 34 H 4.210190 3.433639 3.764340 2.778071 2.177717 35 H 5.499218 6.308286 6.117461 5.444207 3.884954 36 H 5.862106 5.208402 2.918601 2.197228 2.685918 37 H 9.604747 7.871851 6.480781 5.667188 6.858737 38 H 11.366954 9.762712 8.039233 7.309950 8.446305 39 H 13.532476 12.048895 10.134403 9.420967 10.444181 40 H 12.400354 11.496664 9.168466 8.437546 9.005770 41 H 9.965782 9.044505 6.753911 5.958796 6.554671 42 H 3.750782 3.336976 1.087640 2.183744 2.840388 43 H 4.126584 2.786548 1.092395 2.158838 3.472345 16 17 18 19 20 16 C 0.000000 17 C 1.388503 0.000000 18 C 2.435301 1.397594 0.000000 19 C 2.807631 2.400302 1.386077 0.000000 20 C 2.397514 2.725643 2.371496 1.370161 0.000000 21 C 3.585772 4.730326 5.032960 4.314515 3.018248 22 C 4.567862 5.763758 6.187463 5.566487 4.332260 23 C 6.538737 7.772690 8.373852 7.897593 6.711354 24 C 6.651875 7.782370 8.156797 7.510651 6.360272 25 C 7.967608 9.019136 9.278963 8.564900 7.482855 26 C 9.110718 10.209610 10.560028 9.900421 8.797210 27 C 10.341892 11.383742 11.647331 10.940063 9.888472 28 C 10.562665 11.499382 11.598732 10.806946 9.842739 29 C 9.602102 10.464108 10.451843 9.603494 8.693669 30 C 8.266701 9.179230 9.232467 8.408756 7.437035 31 C 11.926595 12.819818 12.860240 12.045163 11.129657 32 H 4.658627 4.740909 4.938049 4.950664 4.802362 33 H 4.000437 5.101147 6.034363 6.009101 5.072249 34 H 1.083589 2.135099 3.403839 3.889788 3.398091 35 H 3.400237 2.139595 1.090774 2.178581 3.379970 36 H 3.977136 4.902931 4.897960 3.944064 2.711099 37 H 7.403770 8.647071 9.326192 8.916933 7.743081 38 H 9.163523 10.333286 10.815682 10.237116 9.087261 39 H 11.236826 12.309017 12.630875 11.957387 10.887925 40 H 10.007076 10.767033 10.618566 9.714131 8.902013 41 H 7.574822 8.408020 8.350494 7.469087 6.550601 42 H 4.046095 4.992549 5.079275 4.178264 2.941818 43 H 4.385585 5.610965 6.094476 5.468280 4.176241 21 22 23 24 25 21 C 0.000000 22 C 1.380593 0.000000 23 C 3.788724 2.423319 0.000000 24 C 3.522343 2.221789 1.406749 0.000000 25 C 4.800092 3.603069 2.553186 1.469044 0.000000 26 C 6.010267 4.722450 3.019245 2.505146 1.401939 27 C 7.211239 5.982126 4.403315 3.774589 2.421404 28 C 7.409344 6.328081 5.212130 4.260045 2.791215 29 C 6.473894 5.551505 4.966969 3.754918 2.421997 30 C 5.107968 4.167359 3.791748 2.476225 1.402896 31 C 8.789647 7.742434 6.616330 5.689840 4.221033 32 H 6.511462 7.732205 9.796874 9.933627 11.269963 33 H 4.621274 5.253943 6.606877 7.211645 8.659869 34 H 3.904541 4.660650 6.338791 6.678650 8.056419 35 H 6.080196 7.203870 9.352526 9.106651 10.177284 36 H 1.084743 2.090302 4.457457 3.862918 4.920744 37 H 4.837920 3.488110 1.082381 2.239145 2.935842 38 H 6.185858 4.832280 2.716676 2.743887 2.167946 39 H 8.144360 6.870580 5.060420 4.652725 3.406463 40 H 6.962660 6.198556 5.913240 4.625158 3.407743 41 H 4.486072 3.783420 4.065218 2.667310 2.151050 42 H 2.682369 3.840306 6.010358 5.826537 7.019577 43 H 2.805620 3.478375 5.153617 5.357137 6.676691 26 27 28 29 30 26 C 0.000000 27 C 1.386823 0.000000 28 C 2.410186 1.401779 0.000000 29 C 2.795905 2.433180 1.402718 0.000000 30 C 2.421496 2.794644 2.409310 1.385631 0.000000 31 C 3.716245 2.449627 1.429818 2.451257 3.715933 32 H 12.398885 13.646494 13.865771 12.873000 11.547429 33 H 9.496374 10.853639 11.424336 10.748082 9.377231 34 H 9.087606 10.372426 10.730105 9.880865 8.526089 35 H 11.464375 12.512313 12.408282 11.235523 10.063492 36 H 6.238389 7.313274 7.308114 6.227093 4.928487 37 H 2.883773 4.213733 5.254665 5.293867 4.305907 38 H 1.084881 2.131746 3.386883 3.880642 3.411877 39 H 2.149971 1.084821 2.159309 3.414864 3.879434 40 H 3.880881 3.414673 2.159964 1.085004 2.149961 41 H 3.400537 3.879185 3.396858 2.147383 1.084617 42 H 8.176744 9.334267 9.483747 8.512177 7.229991 43 H 7.628708 8.892330 9.300848 8.544866 7.223750 31 32 33 34 35 31 C 0.000000 32 H 15.222662 0.000000 33 H 12.845018 4.165352 0.000000 34 H 12.120389 4.938688 3.520402 0.000000 35 H 13.631739 5.500284 6.987524 4.269074 0.000000 36 H 8.625914 6.677207 5.405793 4.532757 5.893224 37 H 6.585643 10.652985 7.228623 7.096633 10.292759 38 H 4.579293 12.394693 9.208872 9.015589 11.750321 39 H 2.671576 14.528671 11.564340 11.201312 13.502896 40 H 2.673354 13.221285 11.389928 10.384615 11.341421 41 H 4.595574 10.806720 8.960749 7.946928 9.158694 42 H 10.808215 4.594234 3.830850 4.507423 6.112802 43 H 10.678183 5.155735 2.775813 4.419167 7.171249 36 37 38 39 40 36 H 0.000000 37 H 5.537372 0.000000 38 H 6.584437 2.224865 0.000000 39 H 8.310853 4.661525 2.456374 0.000000 40 H 6.560850 6.318088 4.965576 4.308608 0.000000 41 H 4.132337 4.788680 4.305546 4.963992 2.482609 42 H 2.687832 6.982228 8.311355 10.243402 8.887520 43 H 3.385489 5.975209 7.537754 9.684960 9.116513 41 42 43 41 H 0.000000 42 H 6.542850 0.000000 43 H 6.765879 1.784389 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3403839 0.0577755 0.0549164 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.1149449825 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2815.0701677241 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-19779.chk" B after Tr= 0.001098 -0.000462 0.000106 Rot= 1.000000 0.000006 -0.000003 -0.000041 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1484. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2318 24. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2393. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2878 226. Error on total polarization charges = 0.01016 SCF Done: E(RAPFD) = -1753.59186233 A.U. after 8 cycles NFock= 8 Conv=0.63D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000004010 -0.000016367 -0.000011027 2 9 -0.000000682 0.000003387 0.000001395 3 9 0.000021878 0.000018262 0.000015457 4 8 -0.000003428 -0.000016417 0.000000306 5 1 0.000009229 0.000000413 0.000005739 6 7 -0.000025600 -0.000007112 0.000012053 7 7 -0.000021863 0.000014595 0.000007139 8 7 -0.000015146 0.000003643 -0.000009256 9 7 -0.000005719 -0.000007391 -0.000006909 10 7 -0.000008129 -0.000000277 0.000003280 11 6 0.000030765 -0.000011332 0.000016721 12 6 0.000020795 -0.000004495 -0.000019868 13 6 0.000003635 -0.000002723 -0.000004277 14 6 0.000039472 0.000003073 -0.000013555 15 6 -0.000004480 0.000011656 0.000015088 16 6 -0.000007558 0.000005589 -0.000008870 17 6 -0.000000675 -0.000015049 -0.000000664 18 6 0.000001815 0.000016026 0.000002918 19 6 0.000014047 -0.000005324 0.000005748 20 6 -0.000038175 -0.000014590 -0.000029497 21 6 -0.000013255 0.000014929 0.000014871 22 6 -0.000007906 0.000016288 0.000009926 23 6 0.000001322 0.000008654 0.000009562 24 6 0.000001337 -0.000003849 -0.000012829 25 6 0.000001967 -0.000007673 0.000003929 26 6 -0.000003404 0.000002310 -0.000000895 27 6 0.000000393 -0.000006521 -0.000001722 28 6 -0.000009656 0.000005011 0.000010982 29 6 0.000000153 -0.000001648 -0.000006563 30 6 0.000003561 0.000006210 0.000006102 31 6 0.000016671 -0.000002270 -0.000008813 32 1 -0.000001192 0.000001235 0.000003714 33 1 -0.000003321 0.000000560 -0.000001628 34 1 0.000002284 0.000003991 -0.000001894 35 1 0.000002138 -0.000003430 0.000000480 36 1 0.000002520 -0.000003508 -0.000004915 37 1 -0.000000128 0.000000451 -0.000000933 38 1 -0.000003471 0.000000355 0.000001271 39 1 -0.000001073 0.000000772 -0.000000940 40 1 0.000000539 -0.000000808 0.000000603 41 1 0.000000779 -0.000001746 -0.000000632 42 1 -0.000000133 -0.000003024 -0.000002548 43 1 -0.000004314 -0.000001860 0.000000950 ------------------------------------------------------------------- Cartesian Forces: Max 0.000039472 RMS 0.000010524 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000031227 RMS 0.000006123 Search for a local minimum. Step number 15 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 DE= -7.62D-08 DEPred=-7.47D-08 R= 1.02D+00 Trust test= 1.02D+00 RLast= 5.20D-03 DXMaxT set to 3.93D-01 ITU= 0 0 0 0 0 1 0 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00156 0.00495 0.00716 0.01043 0.01253 Eigenvalues --- 0.01321 0.01512 0.01562 0.01683 0.01793 Eigenvalues --- 0.01811 0.01844 0.01952 0.02021 0.02061 Eigenvalues --- 0.02065 0.02090 0.02123 0.02131 0.02142 Eigenvalues --- 0.02166 0.02166 0.02181 0.02197 0.02200 Eigenvalues --- 0.02223 0.02296 0.02325 0.02372 0.02409 Eigenvalues --- 0.02454 0.02503 0.02542 0.03509 0.05155 Eigenvalues --- 0.05511 0.05561 0.06191 0.06624 0.07672 Eigenvalues --- 0.07888 0.08463 0.09195 0.11894 0.12880 Eigenvalues --- 0.15744 0.15807 0.15914 0.16000 0.16000 Eigenvalues --- 0.16005 0.16008 0.16010 0.16055 0.16085 Eigenvalues --- 0.16255 0.17098 0.20042 0.22036 0.22488 Eigenvalues --- 0.22941 0.23078 0.23419 0.23677 0.23763 Eigenvalues --- 0.23976 0.24063 0.24908 0.24931 0.24997 Eigenvalues --- 0.25066 0.25097 0.25638 0.25895 0.26685 Eigenvalues --- 0.27320 0.28899 0.31366 0.33376 0.34255 Eigenvalues --- 0.34395 0.34904 0.34956 0.35234 0.35282 Eigenvalues --- 0.35306 0.35371 0.35385 0.35545 0.35729 Eigenvalues --- 0.35844 0.35911 0.36253 0.36615 0.38873 Eigenvalues --- 0.40571 0.41105 0.41575 0.42299 0.42450 Eigenvalues --- 0.43246 0.44160 0.44490 0.45360 0.45650 Eigenvalues --- 0.46408 0.46569 0.46705 0.47289 0.48200 Eigenvalues --- 0.48834 0.49878 0.51515 0.52234 0.53397 Eigenvalues --- 0.53914 0.54378 0.55599 0.56459 0.57458 Eigenvalues --- 0.59939 0.67194 1.26422 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-6.58529185D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.31821 -0.13603 -0.28289 0.10070 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00052662 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35877 0.00001 -0.00004 0.00004 0.00001 3.35877 R2 3.18063 0.00001 0.00002 0.00001 0.00004 3.18067 R3 2.55286 -0.00000 0.00001 -0.00001 0.00001 2.55286 R4 2.60148 0.00003 -0.00002 0.00005 0.00003 2.60152 R5 1.82766 -0.00001 0.00002 -0.00001 0.00001 1.82767 R6 2.66576 0.00001 -0.00007 0.00003 -0.00004 2.66572 R7 2.56887 0.00000 -0.00001 0.00000 -0.00001 2.56886 R8 2.49576 -0.00002 -0.00001 -0.00002 -0.00003 2.49573 R9 2.55404 -0.00001 -0.00000 -0.00001 -0.00002 2.55402 R10 2.49501 -0.00000 0.00000 -0.00000 0.00000 2.49502 R11 2.54382 0.00001 0.00001 0.00001 0.00002 2.54383 R12 2.71913 -0.00001 -0.00001 -0.00002 -0.00003 2.71910 R13 2.53833 -0.00001 0.00000 -0.00002 -0.00002 2.53831 R14 2.52561 -0.00000 -0.00001 -0.00001 -0.00002 2.52559 R15 2.19765 0.00000 -0.00000 0.00000 -0.00000 2.19765 R16 2.04384 -0.00000 0.00000 -0.00000 -0.00000 2.04383 R17 2.04018 -0.00000 0.00000 0.00000 0.00000 2.04018 R18 2.92972 -0.00002 0.00005 -0.00008 -0.00002 2.92969 R19 2.05534 -0.00000 0.00000 -0.00000 -0.00000 2.05534 R20 2.06433 -0.00000 0.00000 -0.00000 0.00000 2.06433 R21 2.94732 0.00001 0.00004 0.00003 0.00007 2.94740 R22 2.79067 0.00001 0.00001 0.00002 0.00004 2.79071 R23 2.64000 0.00001 0.00000 0.00002 0.00002 2.64002 R24 2.63683 0.00000 -0.00002 -0.00001 -0.00004 2.63679 R25 2.62389 -0.00000 -0.00000 -0.00001 -0.00001 2.62388 R26 2.04769 -0.00000 -0.00001 -0.00001 -0.00001 2.04767 R27 2.64107 0.00001 -0.00002 0.00002 -0.00000 2.64107 R28 2.61931 -0.00000 -0.00000 -0.00001 -0.00001 2.61929 R29 2.06126 -0.00000 -0.00000 -0.00000 -0.00001 2.06126 R30 2.58923 -0.00001 0.00002 -0.00002 0.00000 2.58923 R31 2.60894 -0.00000 0.00001 0.00000 0.00001 2.60895 R32 2.04987 -0.00000 -0.00001 -0.00000 -0.00001 2.04986 R33 2.65837 -0.00001 0.00000 -0.00001 -0.00001 2.65836 R34 2.04540 -0.00000 -0.00001 -0.00000 -0.00001 2.04540 R35 2.77609 0.00001 0.00001 0.00001 0.00001 2.77611 R36 2.64928 -0.00000 0.00001 -0.00000 0.00000 2.64928 R37 2.65109 0.00000 0.00000 0.00000 0.00001 2.65110 R38 2.62071 -0.00000 -0.00001 -0.00000 -0.00001 2.62071 R39 2.05013 -0.00000 0.00000 -0.00000 0.00000 2.05013 R40 2.64898 0.00000 -0.00000 0.00001 0.00001 2.64898 R41 2.05001 -0.00000 0.00000 -0.00000 0.00000 2.05002 R42 2.65075 0.00000 -0.00001 0.00000 -0.00000 2.65075 R43 2.70196 -0.00001 0.00001 -0.00001 -0.00001 2.70196 R44 2.61846 -0.00000 -0.00000 -0.00001 -0.00001 2.61846 R45 2.05036 -0.00000 0.00000 -0.00000 0.00000 2.05036 R46 2.04963 -0.00000 -0.00000 0.00000 -0.00000 2.04963 A1 1.55082 -0.00001 0.00002 -0.00002 -0.00001 1.55081 A2 1.90307 0.00000 -0.00002 0.00002 -0.00000 1.90307 A3 1.78727 -0.00001 0.00001 -0.00000 0.00000 1.78727 A4 1.78481 -0.00002 0.00000 -0.00003 -0.00003 1.78478 A5 1.91696 0.00001 -0.00000 0.00003 0.00003 1.91699 A6 2.11077 -0.00001 0.00001 -0.00003 -0.00002 2.11075 A7 2.24769 0.00000 -0.00000 0.00002 0.00002 2.24770 A8 1.95503 -0.00000 0.00001 -0.00001 0.00000 1.95503 A9 2.01085 0.00001 -0.00000 0.00002 0.00002 2.01087 A10 2.15097 -0.00000 0.00000 0.00000 0.00001 2.15098 A11 2.12131 -0.00001 -0.00000 -0.00003 -0.00003 2.12129 A12 1.92477 -0.00000 -0.00000 -0.00001 -0.00002 1.92476 A13 2.21992 -0.00000 -0.00002 0.00001 -0.00002 2.21991 A14 2.13849 0.00000 0.00003 0.00001 0.00003 2.13852 A15 1.92914 -0.00001 0.00002 -0.00005 -0.00003 1.92912 A16 1.88113 0.00000 0.00002 -0.00000 0.00002 1.88115 A17 1.91692 0.00001 -0.00002 0.00002 0.00000 1.91692 A18 1.92896 0.00000 -0.00005 0.00003 -0.00002 1.92894 A19 1.89024 -0.00000 0.00001 -0.00003 -0.00002 1.89022 A20 1.91764 0.00000 0.00002 0.00002 0.00004 1.91768 A21 1.82802 -0.00001 0.00001 -0.00003 -0.00002 1.82800 A22 1.95646 0.00001 -0.00006 0.00009 0.00003 1.95649 A23 1.95916 -0.00000 0.00004 0.00000 0.00005 1.95921 A24 1.90605 0.00000 -0.00006 0.00003 -0.00002 1.90603 A25 1.93679 0.00002 -0.00009 0.00011 0.00002 1.93681 A26 1.87753 -0.00001 0.00014 -0.00019 -0.00005 1.87749 A27 2.08496 0.00000 -0.00008 0.00007 -0.00002 2.08495 A28 2.12852 0.00001 0.00004 -0.00005 -0.00001 2.12851 A29 2.06504 -0.00001 0.00004 -0.00003 0.00002 2.06505 A30 2.07147 0.00000 -0.00003 0.00001 -0.00002 2.07145 A31 2.13407 -0.00000 -0.00003 0.00001 -0.00002 2.13404 A32 2.07606 -0.00000 0.00007 -0.00003 0.00004 2.07610 A33 2.06492 0.00000 0.00001 0.00001 0.00002 2.06494 A34 2.09041 -0.00000 -0.00003 -0.00000 -0.00004 2.09037 A35 2.12712 -0.00000 0.00003 -0.00001 0.00002 2.12714 A36 2.07950 -0.00000 -0.00001 0.00000 -0.00001 2.07949 A37 2.06076 -0.00000 0.00003 -0.00002 0.00001 2.06077 A38 2.14217 0.00000 -0.00002 0.00002 0.00000 2.14217 A39 2.07213 0.00000 0.00002 -0.00001 0.00001 2.07214 A40 2.04646 0.00000 0.00004 -0.00004 0.00000 2.04646 A41 2.08813 -0.00001 -0.00001 -0.00000 -0.00001 2.08812 A42 2.14753 0.00001 -0.00004 0.00004 0.00000 2.14754 A43 2.22074 -0.00002 -0.00003 -0.00003 -0.00006 2.22068 A44 2.04758 0.00001 0.00002 -0.00002 0.00000 2.04758 A45 2.01482 0.00002 0.00000 0.00006 0.00006 2.01488 A46 1.96854 0.00000 -0.00001 0.00001 0.00001 1.96854 A47 2.19503 -0.00001 -0.00001 -0.00003 -0.00004 2.19500 A48 2.11811 0.00001 0.00001 0.00002 0.00003 2.11814 A49 1.95218 0.00000 -0.00002 0.00001 -0.00001 1.95216 A50 2.10169 -0.00000 -0.00001 -0.00000 -0.00001 2.10168 A51 2.22921 -0.00000 0.00003 -0.00001 0.00003 2.22923 A52 1.99812 0.00000 0.00000 0.00001 0.00002 1.99814 A53 2.10005 -0.00000 -0.00001 -0.00001 -0.00001 2.10004 A54 2.18493 -0.00000 0.00000 -0.00000 -0.00000 2.18493 A55 2.12059 0.00001 0.00001 0.00002 0.00003 2.12062 A56 2.07893 -0.00000 0.00000 -0.00002 -0.00001 2.07892 A57 2.08366 -0.00000 -0.00001 -0.00000 -0.00002 2.08364 A58 2.10340 0.00000 0.00001 0.00000 0.00001 2.10341 A59 2.10837 0.00000 0.00000 0.00001 0.00001 2.10837 A60 2.07135 -0.00000 -0.00001 -0.00001 -0.00002 2.07134 A61 2.08749 0.00000 0.00000 0.00000 0.00001 2.08750 A62 2.10124 0.00000 0.00000 0.00000 0.00000 2.10125 A63 2.09444 -0.00000 -0.00001 -0.00001 -0.00001 2.09443 A64 2.10071 -0.00000 -0.00001 -0.00001 -0.00002 2.10069 A65 2.09066 0.00000 0.00001 0.00000 0.00001 2.09067 A66 2.09181 0.00000 0.00000 0.00001 0.00001 2.09182 A67 2.08655 0.00000 0.00001 0.00000 0.00001 2.08656 A68 2.09388 -0.00000 -0.00001 -0.00001 -0.00001 2.09387 A69 2.10275 -0.00000 -0.00000 0.00000 -0.00000 2.10275 A70 2.10455 0.00000 0.00000 0.00000 0.00001 2.10455 A71 2.07962 -0.00000 -0.00001 -0.00001 -0.00002 2.07960 A72 2.09901 0.00000 0.00000 0.00001 0.00001 2.09903 A73 3.14191 -0.00000 -0.00000 0.00001 0.00000 3.14191 A74 3.14171 -0.00001 0.00004 -0.00017 -0.00013 3.14158 D1 -0.00846 0.00000 -0.00002 0.00004 0.00002 -0.00844 D2 3.07459 0.00000 -0.00007 0.00004 -0.00003 3.07456 D3 0.00149 -0.00000 0.00002 -0.00003 -0.00001 0.00148 D4 3.12833 0.00000 0.00009 -0.00000 0.00009 3.12842 D5 -2.88440 -0.00000 -0.00070 -0.00003 -0.00073 -2.88513 D6 -0.81981 0.00000 -0.00079 0.00004 -0.00075 -0.82056 D7 1.29576 -0.00001 -0.00063 -0.00014 -0.00076 1.29499 D8 0.00349 -0.00001 -0.00001 -0.00018 -0.00019 0.00330 D9 3.13547 0.00000 0.00000 -0.00002 -0.00001 3.13546 D10 -0.01080 0.00001 -0.00001 0.00015 0.00015 -0.01066 D11 3.13063 0.00000 0.00000 0.00001 0.00001 3.13064 D12 -0.01160 -0.00001 -0.00002 -0.00002 -0.00004 -0.01164 D13 -3.03083 -0.00001 -0.00002 -0.00018 -0.00020 -3.03102 D14 0.00500 0.00001 0.00002 0.00013 0.00015 0.00515 D15 -3.12716 -0.00000 0.00001 -0.00003 -0.00003 -3.12719 D16 0.01485 -0.00000 0.00002 -0.00009 -0.00007 0.01478 D17 -3.12659 0.00000 0.00001 0.00005 0.00006 -3.12653 D18 3.02174 -0.00000 0.00002 0.00008 0.00009 3.02183 D19 -0.11971 0.00000 0.00001 0.00022 0.00022 -0.11948 D20 1.75562 0.00000 -0.00010 0.00012 0.00002 1.75564 D21 -0.35411 0.00000 -0.00007 0.00011 0.00005 -0.35406 D22 -2.44291 -0.00000 -0.00009 0.00007 -0.00002 -2.44292 D23 -1.23815 -0.00000 -0.00010 -0.00006 -0.00016 -1.23831 D24 2.93531 -0.00000 -0.00006 -0.00007 -0.00014 2.93517 D25 0.84651 -0.00000 -0.00009 -0.00011 -0.00020 0.84631 D26 0.01331 -0.00000 0.00002 -0.00004 -0.00002 0.01329 D27 -3.07266 0.00000 0.00007 -0.00004 0.00003 -3.07263 D28 -0.01237 -0.00000 -0.00000 0.00002 0.00001 -0.01236 D29 -3.14101 -0.00000 -0.00005 0.00001 -0.00004 -3.14106 D30 1.20724 0.00000 -0.00003 -0.00008 -0.00012 1.20712 D31 -0.89127 -0.00000 0.00007 -0.00019 -0.00012 -0.89139 D32 -2.95813 0.00000 -0.00002 -0.00005 -0.00006 -2.95819 D33 -2.99493 0.00000 -0.00003 -0.00010 -0.00012 -2.99505 D34 1.18975 -0.00001 0.00007 -0.00020 -0.00013 1.18962 D35 -0.87711 -0.00000 -0.00001 -0.00006 -0.00007 -0.87718 D36 -0.89346 0.00000 -0.00003 -0.00006 -0.00009 -0.89355 D37 -2.99197 -0.00000 0.00007 -0.00016 -0.00010 -2.99207 D38 1.22436 0.00000 -0.00001 -0.00002 -0.00004 1.22432 D39 -0.08597 0.00000 -0.00011 0.00019 0.00008 -0.08589 D40 -3.12219 0.00000 -0.00011 0.00031 0.00020 -3.12200 D41 1.93177 -0.00001 -0.00017 0.00023 0.00005 1.93182 D42 -1.10446 -0.00000 -0.00017 0.00034 0.00017 -1.10429 D43 -2.24790 0.00001 -0.00022 0.00026 0.00004 -2.24786 D44 0.99907 0.00001 -0.00022 0.00038 0.00015 0.99922 D45 0.14870 -0.00001 0.00042 -0.00031 0.00011 0.14882 D46 -3.00353 -0.00000 0.00029 -0.00014 0.00015 -3.00338 D47 -1.89017 0.00000 0.00043 -0.00034 0.00010 -1.89008 D48 1.24078 0.00000 0.00031 -0.00017 0.00014 1.24092 D49 2.30899 -0.00000 0.00047 -0.00032 0.00014 2.30913 D50 -0.84324 -0.00000 0.00034 -0.00016 0.00018 -0.84306 D51 -3.06626 0.00000 0.00005 0.00007 0.00012 -3.06613 D52 0.01419 0.00000 0.00003 0.00000 0.00004 0.01423 D53 -0.02621 -0.00000 0.00005 -0.00004 0.00001 -0.02619 D54 3.05424 -0.00000 0.00003 -0.00011 -0.00007 3.05417 D55 0.01656 0.00000 -0.00013 0.00003 -0.00010 0.01646 D56 3.10839 -0.00000 -0.00011 -0.00016 -0.00027 3.10812 D57 -3.02082 0.00000 -0.00012 0.00013 0.00001 -3.02080 D58 0.07101 -0.00000 -0.00010 -0.00005 -0.00016 0.07085 D59 3.13605 0.00000 0.00002 0.00000 0.00002 3.13607 D60 -0.04697 0.00000 0.00004 0.00007 0.00011 -0.04686 D61 0.05353 0.00000 0.00004 0.00006 0.00011 0.05364 D62 -3.12949 0.00000 0.00006 0.00013 0.00019 -3.12930 D63 -3.10516 0.00000 -0.00008 0.00007 -0.00001 -3.10516 D64 0.07716 -0.00000 -0.00010 0.00002 -0.00008 0.07708 D65 0.07846 -0.00000 -0.00010 0.00000 -0.00009 0.07836 D66 -3.02242 -0.00000 -0.00012 -0.00005 -0.00017 -3.02258 D67 -0.03436 -0.00000 0.00005 -0.00010 -0.00004 -0.03441 D68 3.06451 -0.00000 0.00008 -0.00004 0.00003 3.06454 D69 3.05060 -0.00000 0.00007 -0.00007 -0.00000 3.05060 D70 -0.04008 0.00000 0.00005 0.00012 0.00017 -0.03991 D71 0.06033 0.00000 -0.00008 0.00019 0.00011 0.06045 D72 3.13872 0.00000 -0.00013 0.00019 0.00005 3.13877 D73 -3.07079 -0.00000 0.00004 0.00003 0.00008 -3.07072 D74 0.00759 -0.00000 -0.00001 0.00003 0.00002 0.00761 D75 0.00582 0.00000 -0.00002 0.00002 0.00000 0.00582 D76 3.13374 0.00000 0.00003 0.00003 0.00006 3.13380 D77 -3.11968 -0.00000 -0.00009 -0.00001 -0.00011 -3.11979 D78 0.00823 -0.00000 -0.00004 -0.00001 -0.00005 0.00819 D79 -2.98446 -0.00001 -0.00065 -0.00035 -0.00100 -2.98546 D80 0.15405 -0.00001 -0.00066 -0.00033 -0.00099 0.15306 D81 0.17155 -0.00001 -0.00071 -0.00036 -0.00106 0.17049 D82 -2.97312 -0.00001 -0.00071 -0.00034 -0.00105 -2.97417 D83 -3.14048 -0.00000 -0.00002 0.00001 -0.00001 -3.14049 D84 0.01357 -0.00000 -0.00006 -0.00002 -0.00009 0.01349 D85 0.00420 -0.00000 -0.00002 -0.00000 -0.00002 0.00417 D86 -3.12493 -0.00000 -0.00006 -0.00004 -0.00010 -3.12503 D87 3.14052 0.00000 0.00002 -0.00000 0.00002 3.14053 D88 0.00126 -0.00000 -0.00000 -0.00001 -0.00001 0.00125 D89 -0.00408 0.00000 0.00002 0.00001 0.00003 -0.00406 D90 3.13985 0.00000 -0.00000 0.00000 -0.00000 3.13985 D91 -0.00147 -0.00000 0.00001 -0.00001 -0.00000 -0.00147 D92 -3.13898 -0.00000 -0.00001 -0.00001 -0.00002 -3.13900 D93 3.12792 0.00000 0.00005 0.00002 0.00007 3.12799 D94 -0.00959 0.00000 0.00003 0.00002 0.00006 -0.00953 D95 -0.00141 0.00000 0.00001 0.00001 0.00002 -0.00139 D96 -3.14121 0.00000 0.00001 0.00001 0.00001 -3.14120 D97 3.13611 0.00000 0.00002 0.00002 0.00004 3.13615 D98 -0.00368 0.00000 0.00002 0.00001 0.00003 -0.00365 D99 0.00153 -0.00000 -0.00001 -0.00001 -0.00002 0.00151 D100 3.14136 -0.00000 0.00000 -0.00000 -0.00000 3.14136 D101 3.14132 -0.00000 -0.00001 -0.00001 -0.00001 3.14131 D102 -0.00203 -0.00000 0.00000 0.00000 0.00001 -0.00203 D103 0.00124 0.00000 -0.00000 0.00000 -0.00000 0.00124 D104 3.14047 0.00000 0.00002 0.00000 0.00002 3.14050 D105 -3.13858 -0.00000 -0.00001 -0.00001 -0.00002 -3.13860 D106 0.00065 -0.00000 0.00001 -0.00000 0.00000 0.00066 Item Value Threshold Converged? Maximum Force 0.000031 0.000002 NO RMS Force 0.000006 0.000001 NO Maximum Displacement 0.002885 0.000006 NO RMS Displacement 0.000527 0.000004 NO Predicted change in Energy=-3.250199D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.171067 5.338847 7.759053 2 9 0 -0.057688 7.412679 1.222524 3 9 0 2.944647 10.138908 4.859844 4 8 0 2.652356 5.911198 5.073617 5 1 0 1.703596 5.735812 5.006587 6 7 0 4.864453 6.181858 1.586907 7 7 0 4.829309 8.200855 2.608057 8 7 0 4.670224 7.207262 3.510331 9 7 0 1.846884 7.720030 8.777730 10 7 0 -0.026165 9.140873 16.003492 11 6 0 4.944822 7.534182 1.474298 12 6 0 4.682827 6.015551 2.884428 13 6 0 4.369752 7.499192 4.886880 14 6 0 2.857433 7.303753 5.166544 15 6 0 2.032841 8.090618 4.101864 16 6 0 1.298921 7.386984 3.143751 17 6 0 0.644444 8.101024 2.148898 18 6 0 0.655522 9.498145 2.114297 19 6 0 1.415215 10.190443 3.044235 20 6 0 2.099929 9.480238 3.995087 21 6 0 2.492602 7.835365 6.495140 22 6 0 2.157801 7.110866 7.621666 23 6 0 1.767364 5.495661 9.385518 24 6 0 1.636417 6.843954 9.764841 25 6 0 1.283095 7.314150 11.111017 26 6 0 1.237837 6.438065 12.204573 27 6 0 0.900462 6.903804 13.466527 28 6 0 0.604630 8.262052 13.647188 29 6 0 0.650150 9.148187 12.560769 30 6 0 0.988301 8.672052 11.304221 31 6 0 0.256799 8.746502 14.946685 32 1 0 5.100977 8.042454 0.532478 33 1 0 4.557706 5.081663 3.411471 34 1 0 1.269071 6.304114 3.118260 35 1 0 0.029778 9.998267 1.373958 36 1 0 2.492042 8.913233 6.617039 37 1 0 1.626479 4.617453 10.002318 38 1 0 1.476429 5.386605 12.084265 39 1 0 0.868401 6.224568 14.311777 40 1 0 0.419767 10.198213 12.707761 41 1 0 1.026047 9.346813 10.455889 42 1 0 4.663253 8.528552 5.079844 43 1 0 4.929203 6.824954 5.539370 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.210710 0.000000 3 F 5.660780 5.447608 0.000000 4 O 2.787615 4.942641 4.243190 0.000000 5 H 2.819962 4.498125 4.577007 0.967160 0.000000 6 N 6.786781 5.086765 5.482337 4.138089 4.678054 7 N 6.464527 5.140396 3.518316 4.007572 4.647522 8 N 5.271471 5.256369 3.659693 2.862768 3.633845 9 N 2.610139 7.797627 4.733486 4.200132 4.263704 10 N 9.340985 14.881688 11.575953 11.707581 11.641239 11 C 7.211891 5.010316 4.716696 4.565586 5.120229 12 C 5.525291 5.214055 4.891381 2.987682 3.668464 13 C 4.213157 5.747800 2.999959 2.346496 3.198785 14 C 3.324614 4.905618 2.853029 1.410639 1.953296 15 C 4.578906 3.622225 2.366731 2.465354 2.544019 16 C 5.124112 2.352054 3.636822 2.781027 2.521961 17 C 6.436928 1.350917 4.097943 4.169056 3.857773 18 C 7.173556 2.377624 3.631624 5.060741 4.859932 19 C 6.807261 3.633737 2.374501 4.894981 4.876241 20 C 5.596751 4.076422 1.376663 3.769144 3.898838 21 C 2.816641 5.872233 2.860917 2.397638 2.691922 22 C 1.777387 6.778531 4.173227 2.859430 2.989266 23 C 1.683138 8.581389 6.589952 4.421354 4.385975 24 C 2.564055 8.727234 6.052039 4.889760 4.886049 25 C 3.990737 9.979464 7.058129 6.347705 6.319181 26 C 4.673526 11.101065 8.399671 7.288964 7.247144 27 C 6.052998 12.291973 9.419107 8.631068 8.577868 28 C 6.757883 12.471262 9.285240 9.122819 9.069157 29 C 6.315119 11.492119 8.096325 8.399070 8.355820 30 C 5.007734 10.213751 6.892674 7.015114 6.985224 31 C 8.181600 13.792410 10.531271 10.547754 10.486326 32 H 8.253319 5.242577 5.269818 5.582109 6.072928 33 H 4.966253 5.614889 5.502314 2.661055 3.334404 34 H 4.825173 2.565740 4.532804 2.427196 2.019296 35 H 8.189307 2.591495 4.546168 6.104877 5.845184 36 H 3.766093 6.152526 2.189718 3.379359 3.648453 37 H 2.418517 9.366669 7.659574 5.197913 5.119962 38 H 4.380897 11.155084 8.771106 7.127917 7.089928 39 H 6.739408 13.175651 10.438960 9.414048 9.355373 40 H 7.153335 11.827841 8.244291 9.035658 8.992738 41 H 4.964653 9.495808 5.968598 6.589172 6.572160 42 H 4.854212 6.197691 2.365429 3.300650 4.069931 43 H 3.839638 6.621908 3.922054 2.497180 3.445958 6 7 8 9 10 6 N 0.000000 7 N 2.262816 0.000000 8 N 2.188319 1.351529 0.000000 9 N 7.948562 6.869564 5.998306 0.000000 10 N 15.508445 14.279248 13.486067 7.598602 0.000000 11 C 1.359383 1.320305 2.080315 7.935482 15.439872 12 C 1.320685 2.207576 1.346138 6.758611 14.284680 13 C 3.587467 2.428282 1.438887 4.642450 12.066411 14 C 4.254478 3.352453 2.457350 3.772951 11.363520 15 C 4.241038 3.172357 2.843593 4.694213 12.123996 16 C 4.072973 3.662375 3.395934 5.670353 13.046261 17 C 4.669851 4.211162 4.342720 6.747773 13.909737 18 C 5.384329 4.398552 4.828549 6.998741 13.910502 19 C 5.485418 3.975519 4.439786 6.257974 13.081342 20 C 4.931657 3.318161 3.465231 5.102552 12.199887 21 C 5.696535 4.550076 3.747751 2.374968 9.922565 22 C 6.678873 5.784574 4.819195 1.343218 8.896384 23 C 8.419095 7.913757 6.773035 2.307281 7.765430 24 C 8.816870 7.953320 6.960954 1.336485 6.852794 25 C 10.238013 9.255388 8.321930 2.434508 5.383993 26 C 11.222871 10.397077 9.378848 3.709127 4.830596 27 C 12.544314 11.620006 10.650307 4.852500 3.507036 28 C 12.958538 11.820071 10.972581 5.054563 2.592758 29 C 12.123742 10.836018 10.091512 4.217012 3.508532 30 C 10.754154 9.518331 8.743392 2.833138 4.830330 31 C 14.362853 13.169940 12.354666 6.452753 1.162944 32 H 2.151647 2.099268 3.122611 8.870021 16.335434 33 H 2.152569 3.232429 2.130869 6.565536 14.001716 34 H 3.909829 4.066108 3.540797 5.862447 13.257226 35 H 6.163150 5.271545 5.821300 7.956638 14.654744 36 H 6.196045 4.694916 4.160102 2.551186 9.721044 37 H 9.151557 8.818956 7.623477 3.342780 7.694585 38 H 11.059189 10.438406 9.328852 4.063900 5.631399 39 H 13.337638 12.512856 11.493076 5.815454 3.488120 40 H 12.631697 11.199889 10.564322 4.860371 3.489795 41 H 10.169029 8.795822 8.130097 2.477179 5.650262 42 H 4.212845 2.498937 2.051640 4.718051 11.903431 43 H 4.004964 3.239703 2.080921 4.559476 11.807497 11 12 13 14 15 11 C 0.000000 12 C 2.088863 0.000000 13 C 3.460873 2.511776 0.000000 14 C 4.247702 3.193678 1.550328 0.000000 15 C 3.961484 3.579172 2.535189 1.559696 0.000000 16 C 4.012646 3.660450 3.532858 2.554913 1.397040 17 C 4.389720 4.604208 4.662259 3.826114 2.396212 18 C 4.760760 5.379660 5.047625 4.356602 2.797956 19 C 4.688129 5.304012 4.400847 3.862275 2.430906 20 C 4.270238 4.461948 3.141963 2.585191 1.395330 21 C 5.595797 4.598483 2.494635 1.476780 2.450368 22 C 6.762900 5.478767 3.538725 2.560139 3.655753 23 C 8.765798 7.143835 5.569946 4.717752 5.892476 24 C 8.952936 7.570135 5.629828 4.779814 5.812110 25 C 10.311306 8.995627 6.949934 6.149423 7.091774 26 C 11.405350 9.945429 8.030163 7.273675 8.307638 27 C 12.671534 11.272803 9.273662 8.536944 9.507246 28 C 12.943969 11.726698 9.565621 8.826935 9.653102 29 C 11.998294 10.941090 8.685804 7.934015 8.636166 30 C 10.657213 9.570759 7.347930 6.560257 7.300895 31 C 14.316162 13.135671 10.939463 10.222327 11.008844 32 H 1.081550 3.132867 4.448667 5.201322 4.707048 33 H 3.149182 1.079618 2.838416 3.302861 3.988156 34 H 4.210324 3.433901 3.764365 2.778064 2.177709 35 H 5.499040 6.308281 6.117300 5.444240 3.884953 36 H 5.862226 5.208500 2.918691 2.197241 2.685827 37 H 9.604470 7.871486 6.480562 5.667113 6.858817 38 H 11.367200 9.762866 8.039695 7.310095 8.446301 39 H 13.532670 12.048976 10.134733 9.421049 10.444155 40 H 12.400157 11.496356 9.168058 8.437421 9.005855 41 H 9.965511 9.044134 6.753364 5.958627 6.554791 42 H 3.750735 3.336975 1.087640 2.183721 2.840299 43 H 4.126507 2.786494 1.092395 2.158814 3.472354 16 17 18 19 20 16 C 0.000000 17 C 1.388497 0.000000 18 C 2.435310 1.397593 0.000000 19 C 2.807634 2.400289 1.386071 0.000000 20 C 2.397519 2.725634 2.371498 1.370162 0.000000 21 C 3.585768 4.730336 5.033039 4.314614 3.018288 22 C 4.567892 5.763839 6.187652 5.566695 4.332360 23 C 6.538823 7.772872 8.374170 7.897902 6.711497 24 C 6.651889 7.782469 8.157064 7.510956 6.360416 25 C 7.967616 9.019237 9.279259 8.565249 7.483022 26 C 9.110581 10.209513 10.560153 9.900686 8.797367 27 C 10.341757 11.383655 11.647477 10.940344 9.888625 28 C 10.562669 11.499487 11.599055 10.807328 9.842914 29 C 9.602238 10.464399 10.452333 9.603959 8.693849 30 C 8.266871 9.179556 9.232977 8.409229 7.437225 31 C 11.926591 12.819917 12.860564 12.045547 11.129824 32 H 4.658757 4.740984 4.937941 4.950518 4.802414 33 H 4.000731 5.101396 6.034484 6.009138 5.072350 34 H 1.083581 2.135113 3.403853 3.889780 3.398075 35 H 3.400248 2.139597 1.090771 2.178576 3.379970 36 H 3.977022 4.902814 4.897919 3.944078 2.711066 37 H 7.403888 8.647304 9.326564 8.917274 7.743233 38 H 9.163287 10.333044 10.815679 10.237321 9.087430 39 H 11.236609 12.308813 12.630920 11.957620 10.888073 40 H 10.007309 10.767464 10.619188 9.714665 8.902198 41 H 7.575141 8.408550 8.351188 7.469657 6.550800 42 H 4.046031 4.992399 5.079024 4.177958 2.941604 43 H 4.385637 5.610955 6.094376 5.468119 4.176139 21 22 23 24 25 21 C 0.000000 22 C 1.380598 0.000000 23 C 3.788730 2.423325 0.000000 24 C 3.522342 2.221775 1.406743 0.000000 25 C 4.800094 3.603056 2.553188 1.469052 0.000000 26 C 6.010367 4.722503 3.019205 2.505176 1.401940 27 C 7.211308 5.982155 4.403297 3.774612 2.421408 28 C 7.409339 6.328072 5.212169 4.260071 2.791235 29 C 6.473792 5.551435 4.967025 3.754921 2.422002 30 C 5.107860 4.167283 3.791810 2.476225 1.402900 31 C 8.789630 7.742417 6.616370 5.689863 4.221050 32 H 6.511516 7.732188 9.796706 9.933585 11.269967 33 H 4.621314 5.253851 6.606560 7.211443 8.659682 34 H 3.904494 4.660617 6.338802 6.678578 8.056335 35 H 6.080308 7.204125 9.352955 9.107024 10.177702 36 H 1.084739 2.090339 4.457514 3.862987 4.920820 37 H 4.837916 3.488112 1.082377 2.239152 2.935865 38 H 6.186062 4.832405 2.716574 2.743937 2.167952 39 H 8.144478 6.870638 5.060382 4.652754 3.406468 40 H 6.962497 6.198455 5.913317 4.625157 3.407748 41 H 4.485843 3.783272 4.065294 2.667284 2.151043 42 H 2.682405 3.840310 6.010277 5.826560 7.019637 43 H 2.805610 3.478271 5.153357 5.356995 6.676576 26 27 28 29 30 26 C 0.000000 27 C 1.386818 0.000000 28 C 2.410191 1.401782 0.000000 29 C 2.795892 2.433169 1.402717 0.000000 30 C 2.421487 2.794635 2.409315 1.385627 0.000000 31 C 3.716247 2.449634 1.429814 2.451259 3.715936 32 H 12.399021 13.646629 13.865821 12.872929 11.547335 33 H 9.496315 10.853561 11.424167 10.747803 9.376942 34 H 9.087354 10.372180 10.730020 9.880930 8.526190 35 H 11.464583 12.512554 12.408750 11.236202 10.064181 36 H 6.238591 7.313441 7.308171 6.227013 4.928395 37 H 2.883678 4.213697 5.254746 5.294001 4.306042 38 H 1.084882 2.131731 3.386880 3.880630 3.411876 39 H 2.149971 1.084821 2.159304 3.414852 3.879426 40 H 3.880870 3.414663 2.159958 1.085006 2.149959 41 H 3.400524 3.879176 3.396865 2.147387 1.084617 42 H 8.177125 9.334606 9.483820 8.511944 7.229712 43 H 7.628944 8.892513 9.300747 8.544457 7.223294 31 32 33 34 35 31 C 0.000000 32 H 15.222717 0.000000 33 H 12.844844 4.165337 0.000000 34 H 12.120296 4.938786 3.520721 0.000000 35 H 13.632218 5.500032 6.987602 4.269099 0.000000 36 H 8.625956 6.677326 5.405882 4.532616 5.893211 37 H 6.585729 10.652730 7.228198 7.096677 10.293261 38 H 4.579285 12.394946 9.208942 9.015213 11.750358 39 H 2.671576 14.528885 11.564336 11.200968 13.503009 40 H 2.673350 13.221141 11.389585 10.384790 11.342273 41 H 4.595581 10.806502 8.960354 7.947192 9.159607 42 H 10.808279 4.594174 3.830881 4.507373 6.112507 43 H 10.678074 5.155656 2.775793 4.419232 7.171118 36 37 38 39 40 36 H 0.000000 37 H 5.537422 0.000000 38 H 6.584766 2.224548 0.000000 39 H 8.311085 4.661431 2.456357 0.000000 40 H 6.560671 6.318264 4.965567 4.308596 0.000000 41 H 4.132058 4.788851 4.305543 4.963984 2.482617 42 H 2.687956 6.982081 8.312015 10.243917 8.887073 43 H 3.385562 5.974860 7.538312 9.685334 9.115905 41 42 43 41 H 0.000000 42 H 6.542223 0.000000 43 H 6.765098 1.784416 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3403831 0.0577750 0.0549160 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.1166092556 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2815.0718319598 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-19779.chk" B after Tr= 0.000765 -0.000367 0.000155 Rot= 1.000000 0.000005 -0.000003 -0.000028 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 253. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2522 347. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 253. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 1937 1800. Error on total polarization charges = 0.01016 SCF Done: E(RAPFD) = -1753.59186237 A.U. after 7 cycles NFock= 7 Conv=0.65D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000725 -0.000016843 0.000004474 2 9 0.000000652 0.000000442 0.000002934 3 9 0.000012121 0.000015210 0.000013095 4 8 -0.000014589 -0.000021756 0.000001231 5 1 0.000011254 0.000000378 -0.000005355 6 7 0.000000020 -0.000005034 -0.000000122 7 7 -0.000002632 -0.000000648 0.000001290 8 7 -0.000007523 -0.000002655 -0.000001890 9 7 -0.000003712 -0.000003389 -0.000015386 10 7 -0.000003779 0.000001206 0.000005860 11 6 0.000005384 0.000000613 0.000001612 12 6 0.000002844 0.000002600 -0.000008505 13 6 -0.000002645 -0.000005007 0.000002995 14 6 0.000029858 0.000029116 -0.000007244 15 6 -0.000002702 -0.000014528 0.000014466 16 6 -0.000000660 0.000014699 -0.000000215 17 6 -0.000001027 -0.000016378 -0.000010366 18 6 0.000004186 0.000017074 0.000005269 19 6 0.000010906 -0.000004945 0.000012980 20 6 -0.000025173 0.000000737 -0.000031649 21 6 -0.000010969 0.000002786 0.000003635 22 6 -0.000003447 0.000019095 0.000007040 23 6 0.000005651 0.000009009 -0.000003551 24 6 -0.000003316 -0.000009342 0.000005544 25 6 0.000001200 -0.000003036 0.000003586 26 6 -0.000002076 -0.000002095 -0.000004706 27 6 -0.000000637 -0.000003021 0.000004511 28 6 -0.000004086 0.000001045 0.000006617 29 6 -0.000000835 0.000004088 -0.000003311 30 6 0.000004404 0.000002220 0.000003422 31 6 0.000007646 -0.000004143 -0.000011008 32 1 -0.000000466 -0.000000060 0.000001272 33 1 -0.000001860 0.000003575 0.000001070 34 1 -0.000001466 -0.000000441 0.000002465 35 1 -0.000001032 -0.000002948 0.000000744 36 1 0.000002817 -0.000001608 -0.000002490 37 1 -0.000000058 -0.000000210 -0.000001025 38 1 -0.000004209 0.000001229 0.000002294 39 1 -0.000000716 0.000000163 -0.000002031 40 1 0.000001023 -0.000001593 -0.000000363 41 1 -0.000000150 -0.000000685 0.000000828 42 1 0.000002795 -0.000005738 -0.000001501 43 1 -0.000002268 0.000000821 0.000001482 ------------------------------------------------------------------- Cartesian Forces: Max 0.000031649 RMS 0.000008235 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000022283 RMS 0.000004442 Search for a local minimum. Step number 16 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 DE= -4.19D-08 DEPred=-3.25D-08 R= 1.29D+00 Trust test= 1.29D+00 RLast= 2.63D-03 DXMaxT set to 3.93D-01 ITU= 0 0 0 0 0 0 1 0 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00135 0.00500 0.00565 0.01021 0.01257 Eigenvalues --- 0.01396 0.01494 0.01564 0.01672 0.01793 Eigenvalues --- 0.01812 0.01842 0.01961 0.02021 0.02060 Eigenvalues --- 0.02062 0.02115 0.02123 0.02131 0.02165 Eigenvalues --- 0.02166 0.02180 0.02186 0.02199 0.02200 Eigenvalues --- 0.02247 0.02297 0.02349 0.02402 0.02448 Eigenvalues --- 0.02499 0.02544 0.02550 0.03511 0.05296 Eigenvalues --- 0.05520 0.05694 0.06195 0.06825 0.07502 Eigenvalues --- 0.07880 0.08461 0.09252 0.11911 0.12904 Eigenvalues --- 0.15635 0.15774 0.15948 0.16000 0.16002 Eigenvalues --- 0.16004 0.16008 0.16024 0.16056 0.16102 Eigenvalues --- 0.16291 0.16671 0.19925 0.22049 0.22557 Eigenvalues --- 0.22862 0.23033 0.23684 0.23787 0.23963 Eigenvalues --- 0.24011 0.24311 0.24837 0.24993 0.25047 Eigenvalues --- 0.25097 0.25179 0.25653 0.25895 0.26807 Eigenvalues --- 0.27100 0.28971 0.32632 0.33713 0.34372 Eigenvalues --- 0.34506 0.34908 0.35062 0.35243 0.35281 Eigenvalues --- 0.35306 0.35379 0.35408 0.35590 0.35730 Eigenvalues --- 0.35878 0.36048 0.36223 0.37090 0.38988 Eigenvalues --- 0.40691 0.41094 0.41583 0.42323 0.42617 Eigenvalues --- 0.43284 0.44491 0.45126 0.45424 0.45888 Eigenvalues --- 0.46444 0.46529 0.47065 0.47375 0.48178 Eigenvalues --- 0.48979 0.50070 0.51639 0.52187 0.53281 Eigenvalues --- 0.54028 0.54237 0.55702 0.56117 0.57834 Eigenvalues --- 0.60304 0.68342 1.26551 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-5.52260601D-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: 2.03349 -0.88900 -0.14449 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00084388 RMS(Int)= 0.00000029 Iteration 2 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35877 0.00001 -0.00000 0.00004 0.00003 3.35881 R2 3.18067 -0.00000 0.00004 -0.00002 0.00003 3.18070 R3 2.55286 -0.00000 0.00001 -0.00001 0.00000 2.55286 R4 2.60152 0.00002 0.00003 0.00002 0.00005 2.60157 R5 1.82767 -0.00001 0.00002 -0.00001 0.00001 1.82767 R6 2.66572 0.00002 -0.00006 0.00006 -0.00001 2.66572 R7 2.56886 0.00000 -0.00001 0.00000 -0.00001 2.56885 R8 2.49573 -0.00000 -0.00003 0.00001 -0.00003 2.49571 R9 2.55402 -0.00000 -0.00002 -0.00000 -0.00002 2.55400 R10 2.49502 0.00000 0.00000 0.00000 0.00001 2.49502 R11 2.54383 -0.00000 0.00002 -0.00000 0.00002 2.54385 R12 2.71910 0.00000 -0.00004 0.00002 -0.00001 2.71909 R13 2.53831 -0.00001 -0.00002 -0.00001 -0.00003 2.53829 R14 2.52559 0.00001 -0.00002 0.00001 -0.00000 2.52559 R15 2.19765 0.00001 -0.00000 0.00000 0.00000 2.19765 R16 2.04383 -0.00000 -0.00000 -0.00000 -0.00000 2.04383 R17 2.04018 -0.00000 0.00000 -0.00001 -0.00000 2.04018 R18 2.92969 -0.00001 -0.00001 -0.00001 -0.00001 2.92968 R19 2.05534 -0.00000 -0.00000 -0.00000 -0.00001 2.05534 R20 2.06433 -0.00000 0.00000 -0.00000 -0.00000 2.06433 R21 2.94740 -0.00000 0.00009 -0.00004 0.00006 2.94745 R22 2.79071 0.00001 0.00004 0.00000 0.00004 2.79075 R23 2.64002 -0.00000 0.00002 -0.00001 0.00001 2.64003 R24 2.63679 0.00001 -0.00004 0.00003 -0.00002 2.63677 R25 2.62388 -0.00000 -0.00001 -0.00000 -0.00001 2.62387 R26 2.04767 0.00000 -0.00002 0.00001 -0.00001 2.04767 R27 2.64107 0.00001 -0.00001 0.00002 0.00001 2.64108 R28 2.61929 -0.00000 -0.00001 -0.00000 -0.00001 2.61928 R29 2.06126 -0.00000 -0.00001 0.00000 -0.00000 2.06125 R30 2.58923 -0.00002 0.00001 -0.00002 -0.00001 2.58922 R31 2.60895 0.00000 0.00001 -0.00000 0.00001 2.60896 R32 2.04986 -0.00000 -0.00001 0.00000 -0.00001 2.04985 R33 2.65836 -0.00001 -0.00001 -0.00000 -0.00001 2.65835 R34 2.04540 -0.00000 -0.00001 -0.00000 -0.00001 2.04539 R35 2.77611 0.00001 0.00002 0.00001 0.00002 2.77613 R36 2.64928 0.00000 0.00000 0.00000 0.00000 2.64929 R37 2.65110 0.00000 0.00001 0.00001 0.00002 2.65111 R38 2.62071 0.00000 -0.00001 0.00000 -0.00001 2.62070 R39 2.05013 -0.00000 0.00000 -0.00000 -0.00000 2.05013 R40 2.64898 0.00000 0.00001 0.00000 0.00001 2.64899 R41 2.05002 -0.00000 0.00000 -0.00000 0.00000 2.05002 R42 2.65075 0.00000 -0.00000 0.00000 0.00000 2.65075 R43 2.70196 -0.00001 -0.00001 -0.00001 -0.00001 2.70195 R44 2.61846 -0.00000 -0.00001 -0.00000 -0.00001 2.61845 R45 2.05036 -0.00000 0.00000 -0.00000 0.00000 2.05037 R46 2.04963 -0.00000 -0.00000 -0.00000 -0.00000 2.04963 A1 1.55081 -0.00000 -0.00000 -0.00001 -0.00001 1.55080 A2 1.90307 0.00000 -0.00001 0.00003 0.00002 1.90309 A3 1.78727 -0.00000 0.00000 -0.00002 -0.00002 1.78725 A4 1.78478 0.00000 -0.00003 0.00001 -0.00002 1.78476 A5 1.91699 -0.00000 0.00003 -0.00002 0.00000 1.91699 A6 2.11075 -0.00000 -0.00002 0.00000 -0.00002 2.11074 A7 2.24770 0.00001 0.00001 0.00003 0.00004 2.24774 A8 1.95503 0.00000 0.00000 0.00001 0.00002 1.95505 A9 2.01087 0.00000 0.00002 0.00000 0.00002 2.01090 A10 2.15098 -0.00000 0.00001 -0.00001 0.00000 2.15098 A11 2.12129 -0.00000 -0.00003 0.00000 -0.00002 2.12126 A12 1.92476 0.00000 -0.00002 0.00003 0.00001 1.92477 A13 2.21991 0.00000 -0.00002 0.00001 -0.00002 2.21989 A14 2.13852 -0.00001 0.00004 -0.00003 0.00001 2.13853 A15 1.92912 0.00000 -0.00002 0.00002 0.00000 1.92912 A16 1.88115 -0.00000 0.00002 -0.00001 0.00001 1.88116 A17 1.91692 0.00000 -0.00001 0.00000 -0.00000 1.91692 A18 1.92894 0.00000 -0.00003 0.00003 -0.00000 1.92894 A19 1.89022 -0.00000 -0.00002 -0.00001 -0.00003 1.89019 A20 1.91768 -0.00000 0.00005 -0.00003 0.00003 1.91770 A21 1.82800 -0.00001 -0.00002 -0.00001 -0.00003 1.82797 A22 1.95649 -0.00000 0.00001 -0.00005 -0.00004 1.95645 A23 1.95921 0.00000 0.00006 -0.00000 0.00006 1.95927 A24 1.90603 0.00001 -0.00004 0.00007 0.00003 1.90606 A25 1.93681 0.00001 -0.00001 0.00006 0.00005 1.93686 A26 1.87749 -0.00001 -0.00000 -0.00006 -0.00006 1.87742 A27 2.08495 -0.00001 -0.00005 -0.00000 -0.00005 2.08490 A28 2.12851 0.00001 0.00000 0.00003 0.00004 2.12855 A29 2.06505 -0.00001 0.00003 -0.00002 0.00001 2.06506 A30 2.07145 0.00001 -0.00003 0.00002 -0.00001 2.07144 A31 2.13404 -0.00001 -0.00003 -0.00000 -0.00004 2.13401 A32 2.07610 -0.00000 0.00006 -0.00001 0.00005 2.07615 A33 2.06494 0.00000 0.00002 -0.00001 0.00001 2.06495 A34 2.09037 0.00001 -0.00005 0.00002 -0.00003 2.09034 A35 2.12714 -0.00001 0.00003 -0.00002 0.00001 2.12715 A36 2.07949 0.00000 -0.00002 0.00000 -0.00001 2.07947 A37 2.06077 -0.00000 0.00002 -0.00002 0.00000 2.06077 A38 2.14217 0.00000 -0.00000 0.00001 0.00001 2.14218 A39 2.07214 0.00000 0.00002 -0.00000 0.00001 2.07215 A40 2.04646 0.00000 0.00002 0.00000 0.00002 2.04648 A41 2.08812 -0.00001 -0.00001 -0.00001 -0.00002 2.08810 A42 2.14754 0.00000 -0.00001 0.00001 0.00000 2.14754 A43 2.22068 0.00000 -0.00006 0.00004 -0.00002 2.22066 A44 2.04758 -0.00001 0.00001 -0.00003 -0.00002 2.04756 A45 2.01488 0.00000 0.00006 -0.00001 0.00004 2.01492 A46 1.96854 -0.00000 0.00000 -0.00001 -0.00001 1.96854 A47 2.19500 0.00000 -0.00004 0.00002 -0.00002 2.19498 A48 2.11814 0.00000 0.00003 -0.00001 0.00002 2.11817 A49 1.95216 0.00000 -0.00002 0.00002 0.00000 1.95217 A50 2.10168 -0.00000 -0.00002 -0.00001 -0.00003 2.10165 A51 2.22923 -0.00000 0.00004 -0.00001 0.00003 2.22926 A52 1.99814 -0.00000 0.00002 -0.00002 -0.00000 1.99814 A53 2.10004 0.00000 -0.00002 0.00000 -0.00001 2.10002 A54 2.18493 0.00000 0.00000 0.00001 0.00002 2.18494 A55 2.12062 0.00000 0.00004 0.00000 0.00004 2.12066 A56 2.07892 -0.00000 -0.00001 -0.00000 -0.00002 2.07890 A57 2.08364 -0.00000 -0.00002 -0.00000 -0.00002 2.08362 A58 2.10341 0.00000 0.00001 -0.00000 0.00001 2.10342 A59 2.10837 0.00000 0.00001 0.00002 0.00003 2.10840 A60 2.07134 -0.00000 -0.00002 -0.00001 -0.00004 2.07130 A61 2.08750 -0.00000 0.00001 -0.00000 0.00001 2.08751 A62 2.10125 -0.00000 0.00001 -0.00001 -0.00000 2.10125 A63 2.09443 0.00000 -0.00002 0.00001 -0.00001 2.09442 A64 2.10069 0.00000 -0.00002 0.00000 -0.00002 2.10067 A65 2.09067 -0.00000 0.00001 -0.00000 0.00001 2.09068 A66 2.09182 0.00000 0.00001 -0.00000 0.00001 2.09183 A67 2.08656 -0.00000 0.00002 -0.00001 0.00001 2.08657 A68 2.09387 0.00000 -0.00001 0.00001 -0.00001 2.09386 A69 2.10275 0.00000 -0.00000 0.00000 -0.00000 2.10275 A70 2.10455 0.00000 0.00001 0.00001 0.00001 2.10457 A71 2.07960 -0.00000 -0.00002 0.00000 -0.00002 2.07959 A72 2.09903 -0.00000 0.00001 -0.00001 0.00000 2.09903 A73 3.14191 -0.00000 -0.00000 -0.00001 -0.00001 3.14191 A74 3.14158 -0.00000 -0.00015 0.00001 -0.00014 3.14144 D1 -0.00844 -0.00000 0.00002 0.00001 0.00003 -0.00841 D2 3.07456 0.00000 -0.00006 0.00004 -0.00002 3.07454 D3 0.00148 0.00000 -0.00001 -0.00002 -0.00003 0.00145 D4 3.12842 0.00000 0.00012 0.00001 0.00013 3.12855 D5 -2.88513 0.00000 -0.00098 0.00041 -0.00056 -2.88569 D6 -0.82056 0.00001 -0.00104 0.00047 -0.00057 -0.82113 D7 1.29499 -0.00000 -0.00099 0.00035 -0.00064 1.29435 D8 0.00330 -0.00000 -0.00016 0.00011 -0.00006 0.00324 D9 3.13546 0.00000 -0.00001 0.00004 0.00003 3.13549 D10 -0.01066 -0.00000 0.00013 -0.00010 0.00003 -0.01062 D11 3.13064 0.00000 0.00000 -0.00001 -0.00001 3.13063 D12 -0.01164 -0.00000 -0.00003 0.00000 -0.00003 -0.01167 D13 -3.03102 -0.00000 -0.00020 -0.00005 -0.00025 -3.03127 D14 0.00515 0.00000 0.00012 -0.00007 0.00005 0.00521 D15 -3.12719 -0.00000 -0.00002 -0.00000 -0.00003 -3.12721 D16 0.01478 0.00000 -0.00007 0.00006 -0.00000 0.01478 D17 -3.12653 0.00000 0.00006 -0.00002 0.00004 -3.12649 D18 3.02183 0.00000 0.00011 0.00012 0.00023 3.02206 D19 -0.11948 0.00000 0.00023 0.00004 0.00027 -0.11921 D20 1.75564 0.00000 -0.00000 0.00008 0.00007 1.75571 D21 -0.35406 -0.00000 0.00003 0.00004 0.00007 -0.35399 D22 -2.44292 0.00000 -0.00004 0.00008 0.00004 -2.44289 D23 -1.23831 0.00000 -0.00020 0.00002 -0.00018 -1.23849 D24 2.93517 -0.00000 -0.00016 -0.00002 -0.00019 2.93499 D25 0.84631 -0.00000 -0.00024 0.00002 -0.00022 0.84610 D26 0.01329 0.00000 -0.00002 -0.00000 -0.00002 0.01327 D27 -3.07263 -0.00000 0.00005 -0.00002 0.00003 -3.07260 D28 -0.01236 -0.00000 0.00001 -0.00002 -0.00000 -0.01236 D29 -3.14106 -0.00000 -0.00006 -0.00002 -0.00008 -3.14114 D30 1.20712 -0.00000 -0.00015 0.00011 -0.00004 1.20708 D31 -0.89139 0.00000 -0.00012 0.00013 0.00002 -0.89138 D32 -2.95819 0.00000 -0.00009 0.00013 0.00005 -2.95814 D33 -2.99505 -0.00000 -0.00015 0.00012 -0.00003 -2.99508 D34 1.18962 -0.00000 -0.00012 0.00015 0.00003 1.18964 D35 -0.87718 0.00000 -0.00009 0.00015 0.00006 -0.87712 D36 -0.89355 -0.00000 -0.00012 0.00010 -0.00002 -0.89357 D37 -2.99207 -0.00000 -0.00009 0.00012 0.00004 -2.99203 D38 1.22432 0.00000 -0.00006 0.00012 0.00007 1.22439 D39 -0.08589 0.00000 0.00004 0.00006 0.00010 -0.08579 D40 -3.12200 0.00000 0.00016 -0.00003 0.00013 -3.12187 D41 1.93182 -0.00000 -0.00001 0.00007 0.00006 1.93188 D42 -1.10429 -0.00001 0.00011 -0.00003 0.00008 -1.10421 D43 -2.24786 0.00001 -0.00004 0.00014 0.00010 -2.24776 D44 0.99922 0.00001 0.00008 0.00004 0.00012 0.99934 D45 0.14882 -0.00000 0.00027 -0.00006 0.00020 0.14902 D46 -3.00338 0.00000 0.00026 -0.00005 0.00021 -3.00317 D47 -1.89008 0.00000 0.00026 -0.00009 0.00017 -1.88991 D48 1.24092 0.00000 0.00025 -0.00007 0.00018 1.24109 D49 2.30913 -0.00001 0.00031 -0.00017 0.00015 2.30928 D50 -0.84306 -0.00001 0.00031 -0.00015 0.00015 -0.84291 D51 -3.06613 -0.00000 0.00015 -0.00005 0.00010 -3.06604 D52 0.01423 0.00000 0.00005 0.00000 0.00005 0.01428 D53 -0.02619 0.00000 0.00003 0.00005 0.00008 -0.02612 D54 3.05417 0.00000 -0.00006 0.00010 0.00003 3.05420 D55 0.01646 -0.00000 -0.00014 -0.00002 -0.00016 0.01630 D56 3.10812 0.00000 -0.00032 0.00015 -0.00017 3.10795 D57 -3.02080 -0.00000 -0.00002 -0.00011 -0.00014 -3.02094 D58 0.07085 0.00000 -0.00020 0.00005 -0.00015 0.07071 D59 3.13607 0.00000 0.00003 0.00006 0.00009 3.13616 D60 -0.04686 -0.00000 0.00013 -0.00011 0.00002 -0.04685 D61 0.05364 0.00000 0.00012 0.00002 0.00014 0.05378 D62 -3.12930 -0.00000 0.00022 -0.00016 0.00006 -3.12923 D63 -3.10516 -0.00000 -0.00003 -0.00010 -0.00013 -3.10529 D64 0.07708 -0.00000 -0.00011 -0.00000 -0.00011 0.07697 D65 0.07836 0.00000 -0.00013 0.00008 -0.00005 0.07831 D66 -3.02258 0.00000 -0.00022 0.00017 -0.00004 -3.02262 D67 -0.03441 -0.00000 -0.00003 0.00002 -0.00001 -0.03442 D68 3.06454 -0.00000 0.00006 -0.00008 -0.00002 3.06452 D69 3.05060 0.00000 0.00002 0.00008 0.00010 3.05070 D70 -0.03991 -0.00000 0.00020 -0.00009 0.00011 -0.03980 D71 0.06045 0.00000 0.00009 0.00004 0.00013 0.06057 D72 3.13877 0.00000 0.00001 0.00006 0.00007 3.13884 D73 -3.07072 0.00000 0.00010 0.00002 0.00012 -3.07060 D74 0.00761 0.00000 0.00002 0.00005 0.00006 0.00767 D75 0.00582 -0.00000 -0.00000 0.00003 0.00003 0.00585 D76 3.13380 0.00000 0.00008 0.00003 0.00011 3.13390 D77 -3.11979 -0.00000 -0.00014 -0.00001 -0.00015 -3.11993 D78 0.00819 0.00000 -0.00006 -0.00001 -0.00007 0.00812 D79 -2.98546 -0.00001 -0.00126 -0.00031 -0.00158 -2.98704 D80 0.15306 -0.00001 -0.00125 -0.00030 -0.00156 0.15151 D81 0.17049 -0.00001 -0.00135 -0.00031 -0.00166 0.16883 D82 -2.97417 -0.00001 -0.00134 -0.00030 -0.00164 -2.97581 D83 -3.14049 -0.00000 -0.00002 -0.00001 -0.00003 -3.14052 D84 0.01349 -0.00000 -0.00011 -0.00003 -0.00014 0.01334 D85 0.00417 -0.00000 -0.00003 -0.00002 -0.00005 0.00413 D86 -3.12503 -0.00000 -0.00012 -0.00004 -0.00016 -3.12520 D87 3.14053 0.00000 0.00002 0.00001 0.00003 3.14057 D88 0.00125 0.00000 -0.00001 0.00000 -0.00001 0.00125 D89 -0.00406 0.00000 0.00003 0.00002 0.00005 -0.00401 D90 3.13985 0.00000 -0.00000 0.00001 0.00001 3.13986 D91 -0.00147 -0.00000 0.00000 0.00000 0.00001 -0.00147 D92 -3.13900 -0.00000 -0.00002 -0.00001 -0.00002 -3.13902 D93 3.12799 0.00000 0.00009 0.00003 0.00012 3.12811 D94 -0.00953 0.00000 0.00007 0.00002 0.00009 -0.00944 D95 -0.00139 0.00000 0.00003 0.00001 0.00003 -0.00136 D96 -3.14120 0.00000 0.00002 0.00000 0.00002 -3.14117 D97 3.13615 0.00000 0.00004 0.00002 0.00006 3.13621 D98 -0.00365 0.00000 0.00004 0.00001 0.00005 -0.00360 D99 0.00151 -0.00000 -0.00002 -0.00000 -0.00003 0.00148 D100 3.14136 -0.00000 -0.00000 -0.00000 -0.00000 3.14135 D101 3.14131 -0.00000 -0.00002 -0.00000 -0.00002 3.14129 D102 -0.00203 -0.00000 0.00001 -0.00000 0.00000 -0.00202 D103 0.00124 -0.00000 -0.00001 -0.00001 -0.00001 0.00123 D104 3.14050 0.00000 0.00003 -0.00000 0.00002 3.14052 D105 -3.13860 -0.00000 -0.00003 -0.00001 -0.00004 -3.13864 D106 0.00066 -0.00000 0.00001 -0.00001 -0.00000 0.00066 Item Value Threshold Converged? Maximum Force 0.000022 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.005034 0.000006 NO RMS Displacement 0.000844 0.000004 NO Predicted change in Energy=-2.734208D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.171876 5.338866 7.759202 2 9 0 -0.057994 7.412113 1.222674 3 9 0 2.944104 10.139062 4.859701 4 8 0 2.652512 5.911234 5.073546 5 1 0 1.703747 5.735659 5.007036 6 7 0 4.864894 6.182159 1.586909 7 7 0 4.829176 8.201168 2.608053 8 7 0 4.670151 7.207548 3.510292 9 7 0 1.846696 7.719988 8.777702 10 7 0 -0.026300 9.140935 16.003445 11 6 0 4.945044 7.534495 1.474326 12 6 0 4.683097 6.015831 2.884389 13 6 0 4.369659 7.499443 4.886836 14 6 0 2.857377 7.303813 5.166523 15 6 0 2.032617 8.090552 4.101837 16 6 0 1.298730 7.386732 3.143827 17 6 0 0.644199 8.100600 2.148896 18 6 0 0.655196 9.497724 2.114090 19 6 0 1.414820 10.190183 3.043954 20 6 0 2.099534 9.480160 3.994932 21 6 0 2.492407 7.835428 6.495105 22 6 0 2.157858 7.110888 7.621687 23 6 0 1.768066 5.495644 9.385660 24 6 0 1.636579 6.843906 9.764879 25 6 0 1.283158 7.314090 11.111048 26 6 0 1.236420 6.437769 12.204356 27 6 0 0.899011 6.903542 13.466282 28 6 0 0.604623 8.262075 13.647196 29 6 0 0.651587 9.148438 12.561024 30 6 0 0.989754 8.672266 11.304500 31 6 0 0.256791 8.746562 14.946672 32 1 0 5.101233 8.042805 0.532535 33 1 0 4.558047 5.081917 3.411401 34 1 0 1.269013 6.303858 3.118494 35 1 0 0.029438 9.997700 1.373667 36 1 0 2.491515 8.913303 6.616892 37 1 0 1.627663 4.617415 10.002532 38 1 0 1.473765 5.386047 12.083884 39 1 0 0.865784 6.224107 14.311327 40 1 0 0.422317 10.198683 12.708200 41 1 0 1.028628 9.347209 10.456366 42 1 0 4.663030 8.528837 5.079803 43 1 0 4.929176 6.825253 5.539318 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.210886 0.000000 3 F 5.660859 5.447642 0.000000 4 O 2.787717 4.942539 4.243264 0.000000 5 H 2.819754 4.498402 4.577134 0.967163 0.000000 6 N 6.786803 5.087266 5.482488 4.138197 4.678620 7 N 6.464392 5.140654 3.518359 4.007533 4.647813 8 N 5.271299 5.256463 3.659770 2.862702 3.634041 9 N 2.610139 7.797504 4.733599 4.200203 4.263323 10 N 9.341051 14.881566 11.575948 11.707676 11.640875 11 C 7.211860 5.010859 4.716810 4.565640 5.120728 12 C 5.525244 5.214293 4.891522 2.987746 3.668876 13 C 4.212937 5.747854 3.000088 2.346458 3.198824 14 C 3.324593 4.905616 2.853120 1.410636 1.953307 15 C 4.579027 3.622225 2.366761 2.465343 2.544221 16 C 5.124240 2.352057 3.636866 2.780942 2.522227 17 C 6.437120 1.350917 4.097969 4.168959 3.858050 18 C 7.173821 2.377611 3.631638 5.060688 4.860219 19 C 6.807494 3.633719 2.374502 4.894949 4.876469 20 C 5.596900 4.076415 1.376690 3.769142 3.899012 21 C 2.816647 5.872161 2.860998 2.397705 2.691722 22 C 1.777405 6.778503 4.173319 2.859524 2.988959 23 C 1.683153 8.581473 6.590046 4.421457 4.385669 24 C 2.564065 8.727181 6.052144 4.889847 4.885672 25 C 3.990764 9.979391 7.058226 6.347800 6.318806 26 C 4.673548 11.100548 8.399982 7.289102 7.246569 27 C 6.053029 12.291478 9.419354 8.631191 8.577319 28 C 6.757951 12.471176 9.285275 9.122926 9.068805 29 C 6.315189 11.492455 8.096132 8.399138 8.355648 30 C 5.007805 10.214156 6.892490 7.015188 6.985092 31 C 8.181666 13.792315 10.531272 10.547852 10.485971 32 H 8.253311 5.243252 5.269902 5.582170 6.073467 33 H 4.966207 5.614995 5.502463 2.661120 3.334735 34 H 4.825199 2.565796 4.532826 2.427025 2.019513 35 H 8.189618 2.591468 4.546173 6.104820 5.845483 36 H 3.766118 6.152329 2.189759 3.379387 3.648238 37 H 2.418509 9.366839 7.659655 5.197998 5.119692 38 H 4.380920 11.154242 8.771652 7.128121 7.089211 39 H 6.739426 13.174884 10.439326 9.414186 9.354710 40 H 7.153415 11.828481 8.243901 9.035703 8.992696 41 H 4.964728 9.496653 5.968144 6.589209 6.572236 42 H 4.853962 6.197789 2.365581 3.300617 4.069950 43 H 3.839263 6.621910 3.922208 2.497114 3.445858 6 7 8 9 10 6 N 0.000000 7 N 2.262832 0.000000 8 N 2.188321 1.351519 0.000000 9 N 7.948707 6.869592 5.998342 0.000000 10 N 15.508534 14.279192 13.486049 7.598589 0.000000 11 C 1.359379 1.320309 2.080293 7.935583 15.439890 12 C 1.320671 2.207577 1.346147 6.758732 14.284758 13 C 3.587480 2.428256 1.438879 4.642502 12.066397 14 C 4.254629 3.352463 2.457340 3.772969 11.363515 15 C 4.241299 3.172439 2.843626 4.694209 12.123972 16 C 4.073391 3.662569 3.396010 5.670263 13.046176 17 C 4.670172 4.211291 4.342722 6.747736 13.909723 18 C 5.384463 4.398541 4.828473 6.998839 13.910640 19 C 5.485457 3.975427 4.439680 6.258135 13.081520 20 C 4.931795 3.318162 3.465215 5.102649 12.199944 21 C 5.696700 4.550103 3.747788 2.374977 9.922537 22 C 6.679006 5.784564 4.819184 1.343204 8.896376 23 C 8.419154 7.913672 6.772936 2.307272 7.765499 24 C 8.816979 7.953301 6.960938 1.336483 6.852825 25 C 10.238131 9.255381 8.321933 2.434508 5.384012 26 C 11.223250 10.397427 9.379222 3.709242 4.830594 27 C 12.544646 11.620292 10.650618 4.852574 3.507038 28 C 12.958645 11.820036 10.972574 5.054560 2.592752 29 C 12.123612 10.835646 10.091168 4.216904 3.508539 30 C 10.754019 9.517946 8.743021 2.833001 4.830330 31 C 14.362940 13.169878 12.354639 6.452739 1.162944 32 H 2.151642 2.099254 3.122583 8.870119 16.335438 33 H 2.152547 3.232430 2.130881 6.565671 14.001837 34 H 3.910361 4.066337 3.540889 5.862233 13.257028 35 H 6.163234 5.271501 5.821196 7.956766 14.654949 36 H 6.196193 4.694954 4.160171 2.551253 9.721037 37 H 9.151546 8.818803 7.623300 3.342775 7.694724 38 H 11.059839 10.439112 9.329589 4.064136 5.631370 39 H 13.338121 12.513348 11.493595 5.815570 3.488117 40 H 12.631392 11.199261 10.563735 4.860205 3.489803 41 H 10.168665 8.795089 8.129378 2.476892 5.650266 42 H 4.212832 2.498904 2.051639 4.718097 11.903379 43 H 4.004903 3.239670 2.080912 4.559536 11.807500 11 12 13 14 15 11 C 0.000000 12 C 2.088836 0.000000 13 C 3.460856 2.511801 0.000000 14 C 4.247810 3.193789 1.550320 0.000000 15 C 3.961723 3.579342 2.535231 1.559725 0.000000 16 C 4.013063 3.660685 3.532901 2.554909 1.397046 17 C 4.390079 4.604336 4.662270 3.826108 2.396202 18 C 4.760920 5.379677 5.047621 4.356626 2.797957 19 C 4.688165 5.303990 4.400837 3.862305 2.430893 20 C 4.270363 4.462027 3.142006 2.585235 1.395321 21 C 5.595911 4.598622 2.494693 1.476803 2.450353 22 C 6.762980 5.478866 3.538707 2.560152 3.655786 23 C 8.765803 7.143845 5.569822 4.717753 5.892565 24 C 8.952995 7.570213 5.629810 4.779826 5.812144 25 C 10.311373 8.995720 6.949940 6.149443 7.091800 26 C 11.405711 9.945823 8.030593 7.273831 8.307612 27 C 12.671839 11.273145 9.274017 8.537061 9.507202 28 C 12.944010 11.726789 9.565616 8.826946 9.653107 29 C 11.998061 10.940912 8.685414 7.933902 8.636215 30 C 10.656978 9.570565 7.347496 6.560141 7.300980 31 C 14.316177 13.135743 10.939437 10.222323 11.008831 32 H 1.081548 3.132839 4.448638 5.201428 4.707292 33 H 3.149153 1.079618 2.838456 3.302962 3.988280 34 H 4.210815 3.434200 3.764367 2.777991 2.177689 35 H 5.499154 6.308257 6.117284 5.444265 3.884952 36 H 5.862330 5.208643 2.918822 2.197244 2.685705 37 H 9.604409 7.871417 6.480353 5.667091 6.858926 38 H 11.367864 9.763562 8.040531 7.310410 8.446285 39 H 13.533148 12.049488 10.135317 9.421234 10.444080 40 H 12.399713 11.495988 9.167395 8.437219 9.005929 41 H 9.965004 9.043675 6.752510 5.958374 6.554939 42 H 3.750695 3.336981 1.087637 2.183709 2.840349 43 H 4.126432 2.786462 1.092394 2.158784 3.472375 16 17 18 19 20 16 C 0.000000 17 C 1.388490 0.000000 18 C 2.435319 1.397600 0.000000 19 C 2.807630 2.400279 1.386064 0.000000 20 C 2.397521 2.725626 2.371495 1.370155 0.000000 21 C 3.585702 4.730299 5.033077 4.314686 3.018338 22 C 4.567869 5.763865 6.187779 5.566849 4.332460 23 C 6.538882 7.773006 8.374417 7.898147 6.711646 24 C 6.651852 7.782499 8.157232 7.511164 6.360539 25 C 7.967568 9.019259 9.279432 8.565469 7.483144 26 C 9.110302 10.209211 10.560047 9.900778 8.797485 27 C 10.341486 11.383370 11.647381 10.940429 9.888716 28 C 10.562613 11.499502 11.599221 10.807533 9.843003 29 C 9.602396 10.464723 10.452773 9.604290 8.693937 30 C 8.267083 9.179940 9.233469 8.409601 7.437345 31 C 11.926522 12.819923 12.860721 12.045737 11.129891 32 H 4.659217 4.741426 4.938152 4.950565 4.802539 33 H 4.000864 5.101429 6.034452 6.009099 5.072410 34 H 1.083578 2.135134 3.403877 3.889773 3.398059 35 H 3.400253 2.139602 1.090768 2.178575 3.379966 36 H 3.976851 4.902658 4.897841 3.944057 2.711025 37 H 7.403996 8.647507 9.326877 8.917559 7.743399 38 H 9.162860 10.332520 10.815394 10.237360 9.087602 39 H 11.236201 12.308333 12.630658 11.957630 10.888161 40 H 10.007617 10.768012 10.619828 9.715080 8.902268 41 H 7.575596 8.409273 8.351987 7.470181 6.550928 42 H 4.046099 4.992455 5.079067 4.177992 2.941679 43 H 4.385633 5.610927 6.094358 5.468116 4.176187 21 22 23 24 25 21 C 0.000000 22 C 1.380604 0.000000 23 C 3.788742 2.423335 0.000000 24 C 3.522354 2.221775 1.406737 0.000000 25 C 4.800104 3.603059 2.553204 1.469065 0.000000 26 C 6.010531 4.722604 3.019155 2.505219 1.401943 27 C 7.211423 5.982222 4.403285 3.774646 2.421414 28 C 7.409329 6.328075 5.212239 4.260108 2.791260 29 C 6.473638 5.551353 4.967129 3.754931 2.422012 30 C 5.107695 4.167192 3.791919 2.476230 1.402908 31 C 8.789603 7.742409 6.616440 5.689894 4.221068 32 H 6.511623 7.732270 9.796727 9.933648 11.270034 33 H 4.621463 5.253964 6.606582 7.211537 8.659796 34 H 3.904344 4.660481 6.338740 6.678412 8.056158 35 H 6.080359 7.204277 9.353254 9.107236 10.177925 36 H 1.084734 2.090368 4.457560 3.863048 4.920878 37 H 4.837916 3.488114 1.082372 2.239156 2.935907 38 H 6.186400 4.832625 2.716439 2.744020 2.167969 39 H 8.144666 6.870744 5.060333 4.652792 3.406472 40 H 6.962240 6.198322 5.913450 4.625159 3.407758 41 H 4.485501 3.783081 4.065432 2.667261 2.151039 42 H 2.682443 3.840266 6.010115 5.826520 7.019620 43 H 2.805678 3.478225 5.153137 5.356949 6.676569 26 27 28 29 30 26 C 0.000000 27 C 1.386812 0.000000 28 C 2.410196 1.401786 0.000000 29 C 2.795883 2.433159 1.402717 0.000000 30 C 2.421478 2.794623 2.409317 1.385622 0.000000 31 C 3.716247 2.449637 1.429808 2.451261 3.715934 32 H 12.399368 13.646920 13.865855 12.872697 11.547109 33 H 9.496715 10.853916 11.424293 10.747680 9.376798 34 H 9.086906 10.371752 10.729846 9.881003 8.526314 35 H 11.464455 12.512446 12.408979 11.236782 10.064811 36 H 6.238852 7.313641 7.308189 6.226823 4.928190 37 H 2.883537 4.213654 5.254877 5.294221 4.306259 38 H 1.084881 2.131703 3.386870 3.880621 3.411882 39 H 2.149966 1.084822 2.159302 3.414843 3.879415 40 H 3.880862 3.414656 2.159954 1.085007 2.149955 41 H 3.400512 3.879162 3.396865 2.147384 1.084616 42 H 8.177620 9.335012 9.483779 8.511419 7.229135 43 H 7.629503 8.892981 9.300747 8.543963 7.222730 31 32 33 34 35 31 C 0.000000 32 H 15.222721 0.000000 33 H 12.844956 4.165307 0.000000 34 H 12.120115 4.939335 3.520891 0.000000 35 H 13.632443 5.500202 6.987530 4.269126 0.000000 36 H 8.625950 6.677410 5.406038 4.532384 5.893144 37 H 6.585868 10.652692 7.228134 7.096668 10.293644 38 H 4.579262 12.395586 9.209628 9.014572 11.749986 39 H 2.671575 14.529343 11.564852 11.200378 13.502686 40 H 2.673352 13.220699 11.389294 10.385038 11.343120 41 H 4.595580 10.806017 8.959969 7.947587 9.160619 42 H 10.808212 4.594115 3.830907 4.507395 6.112542 43 H 10.678057 5.155572 2.775787 4.419167 7.171088 36 37 38 39 40 36 H 0.000000 37 H 5.537459 0.000000 38 H 6.585237 2.224074 0.000000 39 H 8.311384 4.661291 2.456316 0.000000 40 H 6.560320 6.318548 4.965559 4.308589 0.000000 41 H 4.131570 4.789129 4.305551 4.963971 2.482615 42 H 2.688110 6.981829 8.312983 10.244603 8.886195 43 H 3.385751 5.974514 7.539398 9.686107 9.115079 41 42 43 41 H 0.000000 42 H 6.541104 0.000000 43 H 6.764015 1.784429 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3403640 0.0577742 0.0549159 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.0998756173 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2815.0550997569 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-19779.chk" B after Tr= 0.001417 -0.000731 0.000367 Rot= 1.000000 0.000012 -0.000005 -0.000053 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 363. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3295 224. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 363. Iteration 1 A^-1*A deviation from orthogonality is 1.55D-15 for 2318 24. Error on total polarization charges = 0.01016 SCF Done: E(RAPFD) = -1753.59186241 A.U. after 7 cycles NFock= 7 Conv=0.97D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000008032 -0.000010869 0.000011746 2 9 0.000004312 -0.000001985 0.000000527 3 9 0.000005684 0.000001144 0.000003329 4 8 -0.000014627 -0.000026057 0.000011763 5 1 0.000013767 0.000002513 -0.000009602 6 7 0.000005248 0.000001653 -0.000006445 7 7 0.000007871 -0.000009113 -0.000007083 8 7 -0.000003971 -0.000009874 -0.000000334 9 7 -0.000000893 0.000001547 -0.000017556 10 7 0.000001257 0.000002436 0.000006831 11 6 -0.000004216 0.000014581 -0.000010485 12 6 -0.000002827 0.000001418 0.000011827 13 6 -0.000014276 -0.000006645 0.000006849 14 6 0.000013055 0.000040763 -0.000006439 15 6 0.000001804 -0.000027600 0.000016108 16 6 0.000007969 0.000019879 0.000002220 17 6 -0.000011126 -0.000011023 -0.000012652 18 6 0.000005332 0.000010473 0.000006327 19 6 0.000007528 -0.000001449 0.000011606 20 6 -0.000010608 0.000013621 -0.000017271 21 6 -0.000002807 -0.000008638 -0.000007374 22 6 0.000000379 0.000014373 0.000003390 23 6 0.000012422 0.000006965 -0.000014636 24 6 -0.000010284 -0.000010975 0.000019593 25 6 0.000000011 0.000002236 0.000000734 26 6 -0.000000712 -0.000005072 -0.000008707 27 6 -0.000001985 0.000001592 0.000009739 28 6 0.000002123 -0.000002775 0.000001593 29 6 -0.000001806 0.000007482 0.000001338 30 6 0.000006131 -0.000003745 -0.000000707 31 6 -0.000002727 -0.000005362 -0.000010018 32 1 0.000000635 -0.000000338 -0.000001228 33 1 -0.000000657 0.000003764 0.000003863 34 1 -0.000004515 -0.000000837 0.000000773 35 1 -0.000002160 -0.000002225 0.000000368 36 1 0.000002262 0.000001089 -0.000000258 37 1 0.000000370 -0.000001346 -0.000000936 38 1 -0.000004464 0.000001491 0.000002430 39 1 -0.000000497 -0.000000161 -0.000002615 40 1 0.000001392 -0.000002242 -0.000001006 41 1 -0.000000681 0.000000341 0.000001401 42 1 0.000004468 -0.000003811 -0.000001537 43 1 -0.000000151 0.000002783 0.000002533 ------------------------------------------------------------------- Cartesian Forces: Max 0.000040763 RMS 0.000008804 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000023513 RMS 0.000004405 Search for a local minimum. Step number 17 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 DE= -3.75D-08 DEPred=-2.73D-08 R= 1.37D+00 Trust test= 1.37D+00 RLast= 3.53D-03 DXMaxT set to 3.93D-01 ITU= 0 0 0 0 0 0 0 1 0 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00096 0.00425 0.00508 0.01018 0.01205 Eigenvalues --- 0.01313 0.01538 0.01572 0.01713 0.01793 Eigenvalues --- 0.01813 0.01842 0.01957 0.02021 0.02060 Eigenvalues --- 0.02062 0.02123 0.02127 0.02140 0.02165 Eigenvalues --- 0.02166 0.02179 0.02195 0.02200 0.02218 Eigenvalues --- 0.02296 0.02298 0.02370 0.02409 0.02477 Eigenvalues --- 0.02511 0.02546 0.02613 0.03543 0.05391 Eigenvalues --- 0.05526 0.05851 0.06264 0.07293 0.07408 Eigenvalues --- 0.07879 0.08462 0.09340 0.11913 0.12846 Eigenvalues --- 0.15585 0.15788 0.15948 0.16000 0.16002 Eigenvalues --- 0.16004 0.16010 0.16041 0.16078 0.16147 Eigenvalues --- 0.16237 0.16570 0.19930 0.22051 0.22589 Eigenvalues --- 0.22691 0.23010 0.23689 0.23739 0.23970 Eigenvalues --- 0.24113 0.24270 0.24819 0.25002 0.25060 Eigenvalues --- 0.25125 0.25214 0.25706 0.25896 0.26413 Eigenvalues --- 0.27243 0.29044 0.32845 0.33682 0.34383 Eigenvalues --- 0.34796 0.34908 0.35129 0.35271 0.35306 Eigenvalues --- 0.35320 0.35380 0.35422 0.35652 0.35733 Eigenvalues --- 0.35867 0.36021 0.36525 0.36958 0.39769 Eigenvalues --- 0.40755 0.41122 0.41584 0.42291 0.42357 Eigenvalues --- 0.43238 0.44482 0.45124 0.45545 0.45727 Eigenvalues --- 0.46393 0.46509 0.46952 0.47616 0.48366 Eigenvalues --- 0.49173 0.49974 0.51639 0.52289 0.53467 Eigenvalues --- 0.53989 0.54508 0.55183 0.56267 0.57460 Eigenvalues --- 0.60659 0.75490 1.26443 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-7.14430817D-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: 2.71388 -1.71388 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00166689 RMS(Int)= 0.00000117 Iteration 2 RMS(Cart)= 0.00000194 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35881 0.00001 0.00006 0.00000 0.00006 3.35887 R2 3.18070 -0.00001 0.00005 -0.00003 0.00002 3.18072 R3 2.55286 -0.00000 0.00000 -0.00000 -0.00000 2.55286 R4 2.60157 0.00001 0.00009 -0.00001 0.00008 2.60164 R5 1.82767 -0.00001 0.00001 -0.00002 -0.00001 1.82767 R6 2.66572 0.00002 -0.00001 0.00003 0.00003 2.66574 R7 2.56885 0.00000 -0.00001 0.00001 -0.00000 2.56885 R8 2.49571 0.00002 -0.00005 0.00002 -0.00003 2.49568 R9 2.55400 0.00001 -0.00003 0.00002 -0.00001 2.55399 R10 2.49502 -0.00000 0.00001 -0.00001 0.00000 2.49502 R11 2.54385 -0.00001 0.00003 -0.00002 0.00001 2.54386 R12 2.71909 0.00001 -0.00002 0.00001 -0.00001 2.71907 R13 2.53829 -0.00000 -0.00004 0.00000 -0.00004 2.53825 R14 2.52559 0.00002 -0.00001 0.00002 0.00001 2.52560 R15 2.19765 0.00001 0.00000 0.00000 0.00000 2.19765 R16 2.04383 0.00000 -0.00001 0.00000 -0.00000 2.04382 R17 2.04018 -0.00000 -0.00000 0.00000 -0.00000 2.04018 R18 2.92968 -0.00001 -0.00003 -0.00003 -0.00005 2.92963 R19 2.05534 -0.00000 -0.00001 -0.00000 -0.00001 2.05532 R20 2.06433 -0.00000 -0.00000 0.00000 -0.00000 2.06432 R21 2.94745 -0.00001 0.00009 -0.00004 0.00005 2.94750 R22 2.79075 -0.00000 0.00008 -0.00002 0.00005 2.79081 R23 2.64003 -0.00001 0.00002 -0.00000 0.00002 2.64005 R24 2.63677 0.00001 -0.00003 0.00002 -0.00001 2.63676 R25 2.62387 0.00000 -0.00002 0.00001 -0.00002 2.62385 R26 2.04767 0.00000 -0.00001 0.00000 -0.00001 2.04766 R27 2.64108 0.00001 0.00002 0.00000 0.00002 2.64111 R28 2.61928 0.00000 -0.00002 0.00001 -0.00001 2.61927 R29 2.06125 0.00000 -0.00001 0.00000 -0.00001 2.06125 R30 2.58922 -0.00001 -0.00002 -0.00001 -0.00003 2.58919 R31 2.60896 0.00000 0.00002 -0.00000 0.00001 2.60898 R32 2.04985 0.00000 -0.00002 0.00001 -0.00001 2.04984 R33 2.65835 -0.00000 -0.00002 0.00001 -0.00001 2.65833 R34 2.04539 0.00000 -0.00002 0.00000 -0.00001 2.04537 R35 2.77613 0.00000 0.00004 -0.00001 0.00004 2.77617 R36 2.64929 0.00000 0.00001 0.00000 0.00001 2.64930 R37 2.65111 -0.00000 0.00003 -0.00001 0.00002 2.65113 R38 2.62070 0.00001 -0.00002 0.00001 -0.00001 2.62069 R39 2.05013 -0.00000 -0.00000 -0.00000 -0.00001 2.05012 R40 2.64899 -0.00000 0.00001 -0.00001 0.00001 2.64900 R41 2.05002 -0.00000 0.00000 -0.00000 -0.00000 2.05001 R42 2.65075 0.00000 0.00000 0.00000 0.00000 2.65075 R43 2.70195 -0.00000 -0.00002 0.00000 -0.00002 2.70193 R44 2.61845 0.00000 -0.00002 0.00000 -0.00001 2.61843 R45 2.05037 -0.00000 0.00000 -0.00000 -0.00000 2.05037 R46 2.04963 -0.00000 -0.00000 -0.00000 -0.00001 2.04962 A1 1.55080 0.00000 -0.00002 0.00000 -0.00002 1.55079 A2 1.90309 0.00000 0.00003 -0.00002 0.00001 1.90310 A3 1.78725 0.00000 -0.00003 0.00003 -0.00000 1.78725 A4 1.78476 0.00001 -0.00003 0.00002 -0.00002 1.78474 A5 1.91699 -0.00000 0.00001 0.00001 0.00001 1.91700 A6 2.11074 0.00000 -0.00003 0.00001 -0.00002 2.11072 A7 2.24774 -0.00000 0.00007 -0.00002 0.00005 2.24779 A8 1.95505 0.00000 0.00003 0.00001 0.00004 1.95509 A9 2.01090 -0.00001 0.00004 -0.00003 0.00001 2.01091 A10 2.15098 0.00000 0.00000 0.00001 0.00001 2.15100 A11 2.12126 0.00001 -0.00004 0.00002 -0.00002 2.12124 A12 1.92477 0.00000 0.00001 -0.00002 -0.00000 1.92476 A13 2.21989 0.00001 -0.00003 0.00003 0.00000 2.21989 A14 2.13853 -0.00001 0.00001 -0.00001 0.00000 2.13853 A15 1.92912 -0.00000 0.00001 -0.00002 -0.00001 1.92911 A16 1.88116 -0.00000 0.00002 -0.00002 -0.00000 1.88115 A17 1.91692 0.00000 -0.00000 0.00002 0.00002 1.91694 A18 1.92894 0.00000 -0.00001 0.00002 0.00001 1.92895 A19 1.89019 -0.00000 -0.00005 0.00002 -0.00003 1.89016 A20 1.91770 -0.00000 0.00004 -0.00002 0.00002 1.91773 A21 1.82797 -0.00001 -0.00006 -0.00002 -0.00008 1.82789 A22 1.95645 0.00000 -0.00007 0.00006 -0.00001 1.95644 A23 1.95927 0.00000 0.00010 -0.00006 0.00004 1.95931 A24 1.90606 0.00000 0.00005 0.00001 0.00006 1.90611 A25 1.93686 0.00001 0.00009 0.00001 0.00010 1.93696 A26 1.87742 -0.00001 -0.00011 0.00001 -0.00010 1.87732 A27 2.08490 0.00001 -0.00008 0.00006 -0.00002 2.08488 A28 2.12855 0.00000 0.00006 -0.00003 0.00003 2.12858 A29 2.06506 -0.00001 0.00001 -0.00003 -0.00002 2.06504 A30 2.07144 0.00001 -0.00002 0.00003 0.00001 2.07144 A31 2.13401 -0.00000 -0.00007 0.00002 -0.00004 2.13396 A32 2.07615 -0.00001 0.00008 -0.00005 0.00003 2.07619 A33 2.06495 -0.00000 0.00002 -0.00001 0.00001 2.06497 A34 2.09034 0.00001 -0.00005 0.00003 -0.00002 2.09032 A35 2.12715 -0.00001 0.00002 -0.00002 0.00000 2.12715 A36 2.07947 0.00000 -0.00002 0.00001 -0.00001 2.07946 A37 2.06077 -0.00001 0.00000 -0.00002 -0.00001 2.06076 A38 2.14218 0.00000 0.00002 0.00001 0.00003 2.14221 A39 2.07215 -0.00000 0.00002 -0.00001 0.00001 2.07216 A40 2.04648 -0.00000 0.00004 -0.00003 0.00001 2.04649 A41 2.08810 0.00000 -0.00004 0.00001 -0.00003 2.08807 A42 2.14754 0.00000 0.00000 0.00001 0.00002 2.14756 A43 2.22066 0.00001 -0.00004 -0.00000 -0.00004 2.22062 A44 2.04756 -0.00000 -0.00004 0.00001 -0.00003 2.04753 A45 2.01492 -0.00000 0.00007 -0.00001 0.00007 2.01499 A46 1.96854 -0.00000 -0.00001 -0.00001 -0.00002 1.96852 A47 2.19498 0.00000 -0.00004 -0.00000 -0.00004 2.19494 A48 2.11817 0.00000 0.00004 0.00002 0.00006 2.11822 A49 1.95217 0.00001 0.00000 0.00002 0.00002 1.95218 A50 2.10165 -0.00000 -0.00005 -0.00001 -0.00006 2.10160 A51 2.22926 -0.00000 0.00005 -0.00001 0.00004 2.22930 A52 1.99814 -0.00001 -0.00000 -0.00002 -0.00003 1.99811 A53 2.10002 0.00000 -0.00002 0.00000 -0.00002 2.10001 A54 2.18494 0.00001 0.00003 0.00002 0.00004 2.18499 A55 2.12066 0.00000 0.00007 -0.00000 0.00007 2.12073 A56 2.07890 -0.00000 -0.00003 -0.00000 -0.00003 2.07887 A57 2.08362 -0.00000 -0.00004 0.00000 -0.00004 2.08357 A58 2.10342 -0.00000 0.00002 -0.00000 0.00002 2.10344 A59 2.10840 0.00000 0.00004 0.00001 0.00005 2.10845 A60 2.07130 -0.00000 -0.00006 -0.00001 -0.00007 2.07123 A61 2.08751 -0.00000 0.00002 -0.00000 0.00001 2.08753 A62 2.10125 -0.00000 -0.00000 -0.00000 -0.00000 2.10124 A63 2.09442 0.00000 -0.00002 0.00001 -0.00001 2.09441 A64 2.10067 0.00000 -0.00003 0.00001 -0.00003 2.10065 A65 2.09068 -0.00000 0.00001 -0.00000 0.00001 2.09069 A66 2.09183 -0.00000 0.00002 -0.00000 0.00002 2.09185 A67 2.08657 -0.00000 0.00002 -0.00001 0.00001 2.08658 A68 2.09386 0.00000 -0.00001 0.00001 -0.00001 2.09385 A69 2.10275 -0.00000 -0.00000 -0.00000 -0.00000 2.10275 A70 2.10457 0.00000 0.00002 0.00000 0.00002 2.10459 A71 2.07959 0.00000 -0.00003 0.00001 -0.00002 2.07956 A72 2.09903 -0.00000 0.00001 -0.00001 -0.00000 2.09903 A73 3.14191 0.00000 -0.00001 0.00000 -0.00001 3.14190 A74 3.14144 0.00001 -0.00024 0.00009 -0.00015 3.14129 D1 -0.00841 -0.00000 0.00005 -0.00014 -0.00009 -0.00850 D2 3.07454 -0.00000 -0.00004 -0.00003 -0.00007 3.07447 D3 0.00145 0.00000 -0.00005 0.00016 0.00011 0.00156 D4 3.12855 0.00000 0.00022 0.00005 0.00028 3.12882 D5 -2.88569 0.00001 -0.00096 0.00037 -0.00059 -2.88628 D6 -0.82113 0.00001 -0.00098 0.00040 -0.00057 -0.82171 D7 1.29435 0.00000 -0.00109 0.00041 -0.00068 1.29367 D8 0.00324 0.00000 -0.00010 0.00005 -0.00005 0.00320 D9 3.13549 -0.00000 0.00005 -0.00004 0.00000 3.13549 D10 -0.01062 -0.00000 0.00006 0.00002 0.00008 -0.01054 D11 3.13063 -0.00000 -0.00002 -0.00002 -0.00004 3.13059 D12 -0.01167 0.00000 -0.00005 0.00011 0.00006 -0.01162 D13 -3.03127 0.00000 -0.00042 0.00014 -0.00028 -3.03156 D14 0.00521 -0.00000 0.00009 -0.00010 -0.00001 0.00520 D15 -3.12721 -0.00000 -0.00005 -0.00001 -0.00005 -3.12726 D16 0.01478 -0.00000 -0.00000 -0.00009 -0.00009 0.01469 D17 -3.12649 -0.00000 0.00007 -0.00004 0.00003 -3.12647 D18 3.02206 0.00000 0.00039 -0.00012 0.00028 3.02234 D19 -0.11921 0.00000 0.00047 -0.00007 0.00039 -0.11882 D20 1.75571 0.00000 0.00013 0.00001 0.00014 1.75585 D21 -0.35399 -0.00000 0.00012 0.00001 0.00013 -0.35386 D22 -2.44289 0.00000 0.00006 0.00004 0.00010 -2.44279 D23 -1.23849 0.00000 -0.00031 0.00004 -0.00027 -1.23876 D24 2.93499 -0.00000 -0.00032 0.00004 -0.00027 2.93472 D25 0.84610 0.00000 -0.00038 0.00007 -0.00031 0.84579 D26 0.01327 0.00000 -0.00004 0.00008 0.00004 0.01331 D27 -3.07260 -0.00000 0.00005 -0.00002 0.00003 -3.07257 D28 -0.01236 0.00000 -0.00000 0.00005 0.00004 -0.01232 D29 -3.14114 -0.00000 -0.00014 -0.00002 -0.00016 -3.14130 D30 1.20708 0.00000 -0.00006 0.00005 -0.00001 1.20707 D31 -0.89138 -0.00000 0.00003 -0.00001 0.00001 -0.89137 D32 -2.95814 0.00000 0.00008 -0.00003 0.00005 -2.95810 D33 -2.99508 0.00000 -0.00004 0.00003 -0.00002 -2.99510 D34 1.18964 -0.00000 0.00005 -0.00004 0.00001 1.18965 D35 -0.87712 0.00000 0.00010 -0.00006 0.00004 -0.87708 D36 -0.89357 -0.00000 -0.00003 0.00003 -0.00000 -0.89357 D37 -2.99203 -0.00000 0.00006 -0.00004 0.00002 -2.99201 D38 1.22439 -0.00000 0.00011 -0.00006 0.00006 1.22444 D39 -0.08579 0.00000 0.00018 -0.00004 0.00014 -0.08565 D40 -3.12187 0.00000 0.00022 -0.00005 0.00017 -3.12171 D41 1.93188 -0.00000 0.00010 -0.00003 0.00007 1.93195 D42 -1.10421 -0.00000 0.00014 -0.00003 0.00010 -1.10411 D43 -2.24776 0.00000 0.00017 -0.00001 0.00016 -2.24760 D44 0.99934 0.00000 0.00021 -0.00002 0.00019 0.99953 D45 0.14902 -0.00000 0.00035 -0.00031 0.00004 0.14905 D46 -3.00317 -0.00000 0.00036 -0.00026 0.00010 -3.00307 D47 -1.88991 0.00000 0.00029 -0.00025 0.00004 -1.88987 D48 1.24109 0.00000 0.00030 -0.00020 0.00010 1.24120 D49 2.30928 -0.00000 0.00025 -0.00027 -0.00002 2.30926 D50 -0.84291 -0.00000 0.00026 -0.00022 0.00004 -0.84287 D51 -3.06604 -0.00000 0.00017 -0.00008 0.00009 -3.06595 D52 0.01428 0.00000 0.00009 -0.00003 0.00006 0.01434 D53 -0.02612 -0.00000 0.00013 -0.00007 0.00006 -0.02605 D54 3.05420 0.00000 0.00006 -0.00002 0.00003 3.05424 D55 0.01630 0.00000 -0.00028 0.00019 -0.00009 0.01621 D56 3.10795 0.00000 -0.00029 0.00009 -0.00021 3.10774 D57 -3.02094 0.00000 -0.00023 0.00018 -0.00006 -3.02100 D58 0.07071 0.00000 -0.00025 0.00007 -0.00018 0.07053 D59 3.13616 -0.00000 0.00015 -0.00009 0.00006 3.13622 D60 -0.04685 -0.00000 0.00003 0.00002 0.00005 -0.04679 D61 0.05378 -0.00000 0.00024 -0.00014 0.00009 0.05387 D62 -3.12923 -0.00000 0.00011 -0.00003 0.00008 -3.12915 D63 -3.10529 0.00000 -0.00022 0.00015 -0.00007 -3.10536 D64 0.07697 0.00000 -0.00020 0.00012 -0.00007 0.07689 D65 0.07831 0.00000 -0.00009 0.00003 -0.00006 0.07825 D66 -3.02262 0.00000 -0.00007 0.00000 -0.00007 -3.02269 D67 -0.03442 -0.00000 -0.00001 -0.00004 -0.00005 -0.03446 D68 3.06452 -0.00000 -0.00004 -0.00001 -0.00004 3.06448 D69 3.05070 -0.00000 0.00017 -0.00013 0.00005 3.05075 D70 -0.03980 -0.00000 0.00019 -0.00002 0.00017 -0.03963 D71 0.06057 -0.00000 0.00022 -0.00014 0.00008 0.06066 D72 3.13884 0.00000 0.00012 -0.00002 0.00010 3.13894 D73 -3.07060 -0.00000 0.00021 -0.00019 0.00002 -3.07057 D74 0.00767 -0.00000 0.00011 -0.00007 0.00004 0.00771 D75 0.00585 -0.00000 0.00004 -0.00016 -0.00012 0.00573 D76 3.13390 -0.00000 0.00018 -0.00009 0.00010 3.13400 D77 -3.11993 -0.00000 -0.00025 -0.00004 -0.00029 -3.12023 D78 0.00812 0.00000 -0.00012 0.00004 -0.00008 0.00804 D79 -2.98704 -0.00001 -0.00270 -0.00017 -0.00287 -2.98991 D80 0.15151 -0.00001 -0.00267 -0.00018 -0.00285 0.14866 D81 0.16883 -0.00001 -0.00285 -0.00024 -0.00309 0.16574 D82 -2.97581 -0.00001 -0.00281 -0.00026 -0.00308 -2.97889 D83 -3.14052 -0.00000 -0.00004 -0.00002 -0.00006 -3.14058 D84 0.01334 -0.00000 -0.00025 -0.00004 -0.00028 0.01306 D85 0.00413 -0.00000 -0.00008 -0.00000 -0.00008 0.00405 D86 -3.12520 -0.00000 -0.00028 -0.00002 -0.00030 -3.12550 D87 3.14057 0.00000 0.00005 0.00002 0.00007 3.14064 D88 0.00125 0.00000 -0.00001 0.00002 0.00001 0.00126 D89 -0.00401 0.00000 0.00009 0.00000 0.00009 -0.00392 D90 3.13986 0.00000 0.00002 0.00000 0.00003 3.13989 D91 -0.00147 0.00000 0.00001 -0.00000 0.00001 -0.00146 D92 -3.13902 -0.00000 -0.00004 -0.00001 -0.00005 -3.13907 D93 3.12811 0.00000 0.00021 0.00002 0.00022 3.12834 D94 -0.00944 0.00000 0.00016 0.00001 0.00017 -0.00927 D95 -0.00136 0.00000 0.00005 0.00000 0.00006 -0.00130 D96 -3.14117 0.00000 0.00004 0.00001 0.00005 -3.14112 D97 3.13621 0.00000 0.00010 0.00001 0.00011 3.13632 D98 -0.00360 0.00000 0.00009 0.00001 0.00010 -0.00350 D99 0.00148 -0.00000 -0.00005 -0.00000 -0.00005 0.00143 D100 3.14135 0.00000 -0.00001 0.00000 -0.00001 3.14135 D101 3.14129 0.00000 -0.00003 -0.00001 -0.00004 3.14125 D102 -0.00202 0.00000 0.00001 -0.00000 0.00000 -0.00202 D103 0.00123 -0.00000 -0.00002 0.00000 -0.00002 0.00120 D104 3.14052 -0.00000 0.00004 -0.00000 0.00004 3.14056 D105 -3.13864 -0.00000 -0.00006 -0.00000 -0.00007 -3.13871 D106 0.00066 -0.00000 -0.00000 -0.00000 -0.00001 0.00065 Item Value Threshold Converged? Maximum Force 0.000024 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.010241 0.000006 NO RMS Displacement 0.001667 0.000004 NO Predicted change in Energy=-3.572178D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.172891 5.338948 7.759315 2 9 0 -0.058471 7.410826 1.223039 3 9 0 2.943210 10.139292 4.859327 4 8 0 2.653163 5.911299 5.073613 5 1 0 1.704439 5.735302 5.007701 6 7 0 4.865585 6.182730 1.586927 7 7 0 4.828922 8.201805 2.607925 8 7 0 4.670134 7.208183 3.510192 9 7 0 1.846439 7.719963 8.777649 10 7 0 -0.026312 9.141040 16.003410 11 6 0 4.945228 7.535088 1.474267 12 6 0 4.683708 6.016418 2.884384 13 6 0 4.369652 7.500079 4.886730 14 6 0 2.857479 7.303978 5.166521 15 6 0 2.032305 8.090343 4.101841 16 6 0 1.298507 7.386152 3.144023 17 6 0 0.643690 8.099653 2.149030 18 6 0 0.654356 9.496784 2.113925 19 6 0 1.413879 10.189598 3.043596 20 6 0 2.098767 9.479950 3.994704 21 6 0 2.492260 7.835593 6.495066 22 6 0 2.157995 7.110988 7.621699 23 6 0 1.769020 5.495643 9.385778 24 6 0 1.636729 6.843848 9.764892 25 6 0 1.283167 7.313995 11.111059 26 6 0 1.233503 6.437184 12.203849 27 6 0 0.896088 6.903009 13.465751 28 6 0 0.604626 8.262103 13.647204 29 6 0 0.654453 9.148945 12.561549 30 6 0 0.992587 8.672713 11.305046 31 6 0 0.256860 8.746648 14.946665 32 1 0 5.101326 8.043408 0.532468 33 1 0 4.558921 5.082494 3.411440 34 1 0 1.269125 6.303268 3.118910 35 1 0 0.028435 9.996441 1.373431 36 1 0 2.490875 8.913480 6.616690 37 1 0 1.629317 4.617363 10.002723 38 1 0 1.468346 5.384945 12.083019 39 1 0 0.860559 6.223163 14.310370 40 1 0 0.427439 10.199625 12.709117 41 1 0 1.033691 9.348038 10.457325 42 1 0 4.662707 8.529575 5.079598 43 1 0 4.929398 6.826099 5.539231 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.210725 0.000000 3 F 5.660974 5.447679 0.000000 4 O 2.787695 4.942516 4.243344 0.000000 5 H 2.819206 4.498766 4.577302 0.967159 0.000000 6 N 6.786821 5.087924 5.482565 4.138292 4.679180 7 N 6.464308 5.141028 3.518321 4.007488 4.648113 8 N 5.271177 5.256600 3.659758 2.862580 3.634179 9 N 2.610136 7.797204 4.733847 4.200232 4.262810 10 N 9.341172 14.881332 11.576059 11.707744 11.640454 11 C 7.211846 5.011543 4.716841 4.565692 5.121240 12 C 5.525226 5.214663 4.891608 2.987789 3.669270 13 C 4.212837 5.747945 3.000155 2.346376 3.198817 14 C 3.324543 4.905633 2.853195 1.410649 1.953323 15 C 4.578980 3.622235 2.366797 2.465368 2.544463 16 C 5.124111 2.352059 3.636907 2.780935 2.522574 17 C 6.437022 1.350915 4.098003 4.168941 3.858412 18 C 7.173840 2.377609 3.631652 5.060700 4.860592 19 C 6.807563 3.633706 2.374502 4.894961 4.876770 20 C 5.596936 4.076405 1.376731 3.769174 3.899236 21 C 2.816657 5.872046 2.861123 2.397774 2.691493 22 C 1.777438 6.778309 4.173474 2.859578 2.988513 23 C 1.683165 8.581256 6.590216 4.421452 4.385107 24 C 2.564086 8.726879 6.052389 4.889876 4.885113 25 C 3.990815 9.979093 7.058483 6.347850 6.318285 26 C 4.673591 11.099341 8.400637 7.289188 7.245617 27 C 6.053092 12.290364 9.419913 8.631267 8.576455 28 C 6.758071 12.470936 9.285450 9.123006 9.068370 29 C 6.315313 11.493090 8.095888 8.399188 8.355600 30 C 5.007925 10.214889 6.892247 7.015246 6.985104 31 C 8.181784 13.792090 10.531396 10.547920 10.485547 32 H 8.253312 5.244098 5.269906 5.582239 6.074035 33 H 4.966178 5.615206 5.502554 2.661137 3.335007 34 H 4.824942 2.565838 4.532846 2.426946 2.019805 35 H 8.189655 2.591443 4.546184 6.104829 5.845871 36 H 3.766164 6.152122 2.189873 3.379425 3.648033 37 H 2.418478 9.366692 7.659800 5.197947 5.119149 38 H 4.380971 11.152333 8.772728 7.128296 7.087920 39 H 6.739464 13.173208 10.440101 9.414264 9.353598 40 H 7.153553 11.829771 8.243297 9.035735 8.992926 41 H 4.964861 9.498297 5.967405 6.589251 6.572684 42 H 4.853882 6.197916 2.365666 3.300556 4.069948 43 H 3.839104 6.621953 3.922303 2.496979 3.445682 6 7 8 9 10 6 N 0.000000 7 N 2.262840 0.000000 8 N 2.188310 1.351512 0.000000 9 N 7.948887 6.869707 5.998440 0.000000 10 N 15.508618 14.279163 13.486031 7.598571 0.000000 11 C 1.359378 1.320310 2.080273 7.935746 15.439925 12 C 1.320656 2.207586 1.346152 6.758901 14.284831 13 C 3.587486 2.428230 1.438871 4.642650 12.066392 14 C 4.254783 3.352476 2.457300 3.772995 11.363503 15 C 4.241610 3.172582 2.843659 4.694136 12.123911 16 C 4.073919 3.662857 3.396118 5.670044 13.046019 17 C 4.670649 4.211554 4.342779 6.747545 13.909610 18 C 5.384713 4.398637 4.828429 6.998812 13.910703 19 C 5.485541 3.975380 4.439566 6.258240 13.081682 20 C 4.931971 3.318216 3.465199 5.102723 12.199993 21 C 5.696881 4.550161 3.747832 2.375004 9.922500 22 C 6.679160 5.784606 4.819209 1.343182 8.896370 23 C 8.419197 7.913634 6.772870 2.307252 7.765642 24 C 8.817125 7.953385 6.961003 1.336489 6.852875 25 C 10.238289 9.255478 8.322014 2.434519 5.384044 26 C 11.223894 10.398206 9.380008 3.709456 4.830594 27 C 12.545204 11.620948 10.651277 4.852718 3.507039 28 C 12.958774 11.820067 10.972607 5.054560 2.592744 29 C 12.123299 10.835031 10.090555 4.216718 3.508549 30 C 10.753696 9.517308 8.742365 2.832760 4.830332 31 C 14.363029 13.169856 12.354625 6.452720 1.162946 32 H 2.151646 2.099241 3.122558 8.870283 16.335468 33 H 2.152535 3.232435 2.130886 6.565821 14.001924 34 H 3.911014 4.066658 3.541022 5.861881 13.256751 35 H 6.163440 5.271562 5.821125 7.956754 14.655067 36 H 6.196351 4.695013 4.160233 2.551377 9.721035 37 H 9.151471 8.818659 7.623115 3.342765 7.694999 38 H 11.060996 10.440573 9.331077 4.064570 5.631317 39 H 13.338961 12.514398 11.494650 5.815787 3.488113 40 H 12.630744 11.198143 10.562642 4.859910 3.489822 41 H 10.167918 8.793788 8.128060 2.476389 5.650266 42 H 4.212789 2.498846 2.051626 4.718307 11.903380 43 H 4.004835 3.239633 2.080915 4.559713 11.807500 11 12 13 14 15 11 C 0.000000 12 C 2.088824 0.000000 13 C 3.460841 2.511827 0.000000 14 C 4.247923 3.193912 1.550292 0.000000 15 C 3.962016 3.579567 2.535282 1.559752 0.000000 16 C 4.013582 3.661034 3.532978 2.554926 1.397054 17 C 4.390589 4.604602 4.662326 3.826123 2.396207 18 C 4.761197 5.379798 5.047643 4.356660 2.797969 19 C 4.688245 5.304014 4.400824 3.862330 2.430886 20 C 4.270531 4.462151 3.142056 2.585276 1.395315 21 C 5.596050 4.598789 2.494777 1.476831 2.450302 22 C 6.763095 5.479002 3.538767 2.560160 3.655727 23 C 8.765822 7.143860 5.569783 4.717726 5.892519 24 C 8.953125 7.570345 5.629918 4.779850 5.812089 25 C 10.311514 8.995864 6.950056 6.149478 7.091760 26 C 11.406412 9.946527 8.031526 7.274106 8.307440 27 C 12.672440 11.273750 9.274790 8.537274 9.507027 28 C 12.944102 11.726905 9.565668 8.826966 9.653068 29 C 11.997629 10.940527 8.684716 7.933704 8.636305 30 C 10.656537 9.570153 7.346728 6.559935 7.301119 31 C 14.316221 13.135819 10.939436 10.222315 11.008776 32 H 1.081545 3.132827 4.448612 5.201544 4.707602 33 H 3.149141 1.079617 2.838489 3.303060 3.988432 34 H 4.211409 3.434627 3.764414 2.777949 2.177667 35 H 5.499389 6.308338 6.117291 5.444298 3.884961 36 H 5.862451 5.208800 2.918950 2.197245 2.685574 37 H 9.604320 7.871303 6.480191 5.667021 6.858892 38 H 11.369144 9.764844 8.042259 7.310972 8.446089 39 H 13.534076 12.050410 10.136530 9.421562 10.443822 40 H 12.398872 11.495235 9.166151 8.436860 9.006102 41 H 9.964048 9.042774 6.750934 5.957935 6.555243 42 H 3.750631 3.336970 1.087631 2.183688 2.840413 43 H 4.126360 2.786425 1.092393 2.158733 3.472398 16 17 18 19 20 16 C 0.000000 17 C 1.388482 0.000000 18 C 2.435324 1.397613 0.000000 19 C 2.807616 2.400273 1.386057 0.000000 20 C 2.397513 2.725616 2.371484 1.370138 0.000000 21 C 3.585600 4.730219 5.033075 4.314730 3.018370 22 C 4.567715 5.763739 6.187772 5.566918 4.332503 23 C 6.538724 7.772886 8.374452 7.898266 6.711714 24 C 6.651646 7.782322 8.157231 7.511293 6.360627 25 C 7.967377 9.019099 9.279460 8.565637 7.483252 26 C 9.109622 10.208383 10.559505 9.900676 8.797566 27 C 10.340862 11.382611 11.646890 10.940342 9.888770 28 C 10.562460 11.499388 11.599286 10.807711 9.843087 29 C 9.602710 10.465260 10.453412 9.604744 8.694046 30 C 8.267474 9.180565 9.234187 8.410112 7.437497 31 C 11.926371 12.819816 12.860789 12.045905 11.129950 32 H 4.659789 4.742042 4.938507 4.950673 4.802718 33 H 4.001081 5.101565 6.034495 6.009086 5.072492 34 H 1.083573 2.135143 3.403892 3.889755 3.398033 35 H 3.400249 2.139602 1.090764 2.178581 3.379957 36 H 3.976668 4.902488 4.897748 3.944033 2.710986 37 H 7.403877 8.647445 9.326974 8.917717 7.743477 38 H 9.161840 10.331207 10.814464 10.237129 9.087757 39 H 11.235286 12.307171 12.629822 11.957382 10.888195 40 H 10.008267 10.769033 10.620902 9.715732 8.902373 41 H 7.576511 8.410609 8.353343 7.471020 6.551126 42 H 4.046196 4.992550 5.079132 4.178021 2.941767 43 H 4.385664 5.610944 6.094363 5.468107 4.176237 21 22 23 24 25 21 C 0.000000 22 C 1.380612 0.000000 23 C 3.788754 2.423348 0.000000 24 C 3.522394 2.221792 1.406729 0.000000 25 C 4.800142 3.603078 2.553243 1.469084 0.000000 26 C 6.010843 4.722796 3.019073 2.505290 1.401947 27 C 7.211652 5.982358 4.403279 3.774706 2.421428 28 C 7.409329 6.328091 5.212376 4.260167 2.791301 29 C 6.473380 5.551218 4.967333 3.754946 2.422033 30 C 5.107417 4.167039 3.792125 2.476235 1.402919 31 C 8.789571 7.742404 6.616579 5.689943 4.221098 32 H 6.511757 7.732386 9.796758 9.933783 11.270180 33 H 4.621621 5.254095 6.606584 7.211652 8.659924 34 H 3.904165 4.660216 6.338437 6.678056 8.055818 35 H 6.080365 7.204285 9.353316 9.107254 10.177979 36 H 1.084729 2.090414 4.457638 3.863175 4.921002 37 H 4.837906 3.488114 1.082365 2.239164 2.935993 38 H 6.187026 4.833033 2.716205 2.744169 2.168002 39 H 8.145021 6.870946 5.060257 4.652855 3.406480 40 H 6.961793 6.198090 5.913702 4.625157 3.407773 41 H 4.484910 3.782755 4.065695 2.667224 2.151032 42 H 2.682536 3.840345 6.010104 5.826680 7.019789 43 H 2.805768 3.478291 5.153059 5.357070 6.676698 26 27 28 29 30 26 C 0.000000 27 C 1.386808 0.000000 28 C 2.410205 1.401789 0.000000 29 C 2.795871 2.433145 1.402718 0.000000 30 C 2.421462 2.794603 2.409319 1.385615 0.000000 31 C 3.716247 2.449637 1.429798 2.451265 3.715931 32 H 12.400047 13.647503 13.865945 12.872283 11.546697 33 H 9.497371 10.854482 11.424413 10.747343 9.376429 34 H 9.085996 10.370919 10.729565 9.881251 8.526639 35 H 11.463789 12.511848 12.409087 11.237621 10.065726 36 H 6.239341 7.314026 7.308239 6.226494 4.927831 37 H 2.883292 4.213593 5.255127 5.294637 4.306662 38 H 1.084877 2.131653 3.386846 3.880607 3.411892 39 H 2.149959 1.084820 2.159298 3.414829 3.879394 40 H 3.880850 3.414645 2.159952 1.085007 2.149945 41 H 3.400492 3.879140 3.396863 2.147374 1.084613 42 H 8.178783 9.335989 9.483851 8.510540 7.228172 43 H 7.630729 8.893999 9.300805 8.543050 7.221709 31 32 33 34 35 31 C 0.000000 32 H 15.222761 0.000000 33 H 12.845044 4.165296 0.000000 34 H 12.119842 4.939993 3.521167 0.000000 35 H 13.632565 5.500525 6.987536 4.269138 0.000000 36 H 8.625957 6.677518 5.406191 4.532146 5.893062 37 H 6.586136 10.652622 7.227997 7.096400 10.293784 38 H 4.579216 12.396822 9.210831 9.013226 11.748809 39 H 2.671572 14.530244 11.565712 11.199202 13.501647 40 H 2.673361 13.219882 11.388633 10.385668 11.344526 41 H 4.595574 10.805115 8.959163 7.948484 9.162320 42 H 10.808219 4.594033 3.830913 4.507454 6.112597 43 H 10.678058 5.155490 2.775772 4.419152 7.171080 36 37 38 39 40 36 H 0.000000 37 H 5.537520 0.000000 38 H 6.586112 2.223223 0.000000 39 H 8.311947 4.661052 2.456239 0.000000 40 H 6.559695 6.319077 4.965544 4.308579 0.000000 41 H 4.130703 4.789648 4.305568 4.963948 2.482601 42 H 2.688287 6.981692 8.315079 10.246122 8.884600 43 H 3.385923 5.974262 7.541681 9.687717 9.113483 41 42 43 41 H 0.000000 42 H 6.539081 0.000000 43 H 6.761979 1.784438 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3403381 0.0577728 0.0549169 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.0828447174 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2815.0380710196 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-19779.chk" B after Tr= 0.002479 -0.001347 0.000691 Rot= 1.000000 0.000022 -0.000009 -0.000094 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= 36310323. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2649. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 2958 2897. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2649. Iteration 1 A^-1*A deviation from orthogonality is 1.55D-15 for 2285 1578. Error on total polarization charges = 0.01016 SCF Done: E(RAPFD) = -1753.59186246 A.U. after 8 cycles NFock= 8 Conv=0.36D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001796 -0.000000825 0.000026444 2 9 0.000006412 -0.000003460 -0.000000194 3 9 -0.000008063 -0.000016415 -0.000007893 4 8 -0.000015966 -0.000018870 0.000017192 5 1 0.000008604 0.000002239 -0.000019358 6 7 0.000013220 0.000006017 -0.000018528 7 7 0.000007679 -0.000017133 -0.000012891 8 7 0.000013600 -0.000014339 0.000004390 9 7 0.000002554 0.000006993 -0.000015268 10 7 0.000007483 0.000002815 0.000005304 11 6 -0.000009435 0.000021043 -0.000017754 12 6 -0.000017758 0.000006326 0.000027695 13 6 -0.000021701 -0.000003077 0.000009918 14 6 -0.000006575 0.000041345 0.000001391 15 6 0.000002316 -0.000037095 0.000012476 16 6 0.000014744 0.000019540 0.000010078 17 6 -0.000013563 -0.000000635 -0.000016290 18 6 0.000005220 -0.000001589 0.000006214 19 6 -0.000002392 0.000004405 0.000007716 20 6 0.000020165 0.000026072 0.000002772 21 6 0.000004326 -0.000021158 -0.000020390 22 6 -0.000002833 0.000003709 -0.000000980 23 6 0.000005915 0.000002516 -0.000027919 24 6 -0.000008670 -0.000008861 0.000030809 25 6 0.000000933 0.000008276 -0.000003609 26 6 -0.000000475 -0.000007092 -0.000010991 27 6 -0.000002616 0.000006339 0.000011895 28 6 0.000009446 -0.000006472 -0.000005858 29 6 -0.000002616 0.000008988 0.000006834 30 6 0.000006896 -0.000009592 -0.000005123 31 6 -0.000015472 -0.000004737 -0.000004437 32 1 0.000001603 -0.000001321 -0.000003738 33 1 0.000001500 0.000003262 0.000005350 34 1 -0.000007163 -0.000003433 0.000000157 35 1 -0.000003893 0.000000606 0.000000242 36 1 0.000003032 0.000004448 0.000003630 37 1 0.000000826 -0.000002449 -0.000001355 38 1 -0.000004473 0.000000512 0.000001899 39 1 -0.000000312 -0.000000956 -0.000002603 40 1 0.000001610 -0.000002095 -0.000001418 41 1 -0.000001043 0.000001703 0.000001805 42 1 0.000006259 0.000000059 -0.000000154 43 1 0.000002473 0.000004392 0.000002542 ------------------------------------------------------------------- Cartesian Forces: Max 0.000041345 RMS 0.000011459 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000032249 RMS 0.000006567 Search for a local minimum. Step number 18 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 DE= -5.27D-08 DEPred=-3.57D-08 R= 1.48D+00 Trust test= 1.48D+00 RLast= 6.18D-03 DXMaxT set to 3.93D-01 ITU= 0 0 0 0 0 0 0 0 1 0 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00047 0.00364 0.00509 0.00975 0.01168 Eigenvalues --- 0.01323 0.01538 0.01562 0.01751 0.01793 Eigenvalues --- 0.01821 0.01857 0.02019 0.02050 0.02062 Eigenvalues --- 0.02087 0.02123 0.02127 0.02165 0.02166 Eigenvalues --- 0.02174 0.02186 0.02195 0.02200 0.02211 Eigenvalues --- 0.02281 0.02324 0.02368 0.02461 0.02475 Eigenvalues --- 0.02499 0.02552 0.02725 0.03520 0.05414 Eigenvalues --- 0.05528 0.05894 0.06368 0.07256 0.07750 Eigenvalues --- 0.07881 0.08465 0.09365 0.11917 0.12818 Eigenvalues --- 0.15678 0.15770 0.15950 0.15998 0.16001 Eigenvalues --- 0.16003 0.16008 0.16033 0.16077 0.16083 Eigenvalues --- 0.16327 0.16841 0.20316 0.22046 0.22522 Eigenvalues --- 0.22739 0.22997 0.23570 0.23692 0.23832 Eigenvalues --- 0.24031 0.24265 0.24834 0.24998 0.25060 Eigenvalues --- 0.25143 0.25164 0.25712 0.25896 0.26490 Eigenvalues --- 0.27399 0.29017 0.32958 0.33896 0.34373 Eigenvalues --- 0.34723 0.34910 0.35106 0.35268 0.35306 Eigenvalues --- 0.35352 0.35382 0.35394 0.35660 0.35732 Eigenvalues --- 0.35866 0.35991 0.36518 0.38170 0.40199 Eigenvalues --- 0.40984 0.41400 0.41598 0.42124 0.42333 Eigenvalues --- 0.43215 0.44528 0.44716 0.45406 0.45689 Eigenvalues --- 0.46399 0.46541 0.46835 0.47925 0.48505 Eigenvalues --- 0.49561 0.50191 0.51511 0.52270 0.53911 Eigenvalues --- 0.54116 0.54632 0.55733 0.56985 0.58083 Eigenvalues --- 0.60805 0.79797 1.26318 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-1.24894488D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 3.00000 -2.00000 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00358526 RMS(Int)= 0.00000542 Iteration 2 RMS(Cart)= 0.00000896 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35887 0.00000 0.00012 0.00000 0.00013 3.35900 R2 3.18072 -0.00002 0.00005 -0.00005 -0.00000 3.18072 R3 2.55286 -0.00000 -0.00001 0.00000 -0.00000 2.55286 R4 2.60164 -0.00002 0.00016 -0.00003 0.00013 2.60177 R5 1.82767 -0.00001 -0.00002 -0.00000 -0.00002 1.82765 R6 2.66574 0.00002 0.00005 0.00003 0.00008 2.66582 R7 2.56885 0.00000 -0.00000 0.00001 0.00000 2.56886 R8 2.49568 0.00003 -0.00005 0.00002 -0.00003 2.49564 R9 2.55399 0.00002 -0.00003 0.00001 -0.00002 2.55397 R10 2.49502 -0.00000 0.00001 -0.00000 0.00000 2.49503 R11 2.54386 -0.00002 0.00002 -0.00001 0.00001 2.54387 R12 2.71907 0.00002 -0.00003 0.00001 -0.00002 2.71905 R13 2.53825 -0.00000 -0.00008 0.00001 -0.00007 2.53818 R14 2.52560 0.00002 0.00002 -0.00000 0.00002 2.52562 R15 2.19765 0.00000 0.00001 0.00000 0.00001 2.19766 R16 2.04382 0.00000 -0.00001 0.00000 -0.00001 2.04382 R17 2.04018 -0.00000 -0.00000 -0.00000 -0.00000 2.04018 R18 2.92963 -0.00000 -0.00011 0.00003 -0.00007 2.92956 R19 2.05532 0.00000 -0.00002 0.00001 -0.00001 2.05531 R20 2.06432 -0.00000 -0.00000 -0.00000 -0.00001 2.06432 R21 2.94750 -0.00002 0.00010 -0.00009 0.00001 2.94751 R22 2.79081 -0.00002 0.00010 -0.00002 0.00009 2.79089 R23 2.64005 -0.00001 0.00003 -0.00002 0.00001 2.64006 R24 2.63676 0.00001 -0.00002 -0.00000 -0.00002 2.63674 R25 2.62385 0.00000 -0.00003 0.00001 -0.00002 2.62383 R26 2.04766 0.00000 -0.00002 0.00001 -0.00001 2.04765 R27 2.64111 0.00000 0.00005 -0.00001 0.00004 2.64115 R28 2.61927 0.00001 -0.00003 0.00002 -0.00001 2.61926 R29 2.06125 0.00000 -0.00002 0.00000 -0.00001 2.06123 R30 2.58919 -0.00000 -0.00006 0.00000 -0.00006 2.58913 R31 2.60898 0.00000 0.00003 -0.00000 0.00002 2.60900 R32 2.04984 0.00000 -0.00002 0.00001 -0.00001 2.04983 R33 2.65833 0.00000 -0.00003 0.00001 -0.00001 2.65832 R34 2.04537 0.00000 -0.00003 0.00000 -0.00003 2.04535 R35 2.77617 -0.00001 0.00007 -0.00001 0.00006 2.77623 R36 2.64930 0.00000 0.00002 0.00000 0.00002 2.64932 R37 2.65113 -0.00000 0.00004 -0.00000 0.00004 2.65117 R38 2.62069 0.00001 -0.00001 0.00000 -0.00001 2.62068 R39 2.05012 -0.00000 -0.00001 -0.00000 -0.00002 2.05010 R40 2.64900 -0.00000 0.00001 -0.00000 0.00001 2.64901 R41 2.05001 -0.00000 -0.00000 -0.00000 -0.00001 2.05001 R42 2.65075 0.00000 0.00000 0.00000 0.00000 2.65076 R43 2.70193 0.00000 -0.00004 0.00000 -0.00003 2.70189 R44 2.61843 0.00000 -0.00003 0.00000 -0.00002 2.61841 R45 2.05037 -0.00000 -0.00000 -0.00000 -0.00000 2.05036 R46 2.04962 -0.00000 -0.00001 -0.00000 -0.00001 2.04961 A1 1.55079 0.00001 -0.00003 0.00001 -0.00003 1.55076 A2 1.90310 0.00000 0.00002 -0.00001 0.00001 1.90311 A3 1.78725 0.00001 -0.00000 -0.00000 -0.00000 1.78725 A4 1.78474 0.00002 -0.00004 0.00002 -0.00002 1.78473 A5 1.91700 -0.00001 0.00003 -0.00002 0.00001 1.91701 A6 2.11072 0.00001 -0.00004 0.00001 -0.00002 2.11069 A7 2.24779 -0.00000 0.00009 -0.00003 0.00007 2.24786 A8 1.95509 0.00000 0.00008 0.00000 0.00008 1.95517 A9 2.01091 -0.00002 0.00002 -0.00001 0.00001 2.01092 A10 2.15100 0.00001 0.00002 -0.00001 0.00002 2.15101 A11 2.12124 0.00001 -0.00004 0.00002 -0.00002 2.12122 A12 1.92476 0.00000 -0.00001 0.00001 0.00000 1.92476 A13 2.21989 0.00001 0.00001 0.00001 0.00002 2.21991 A14 2.13853 -0.00001 0.00000 -0.00002 -0.00002 2.13851 A15 1.92911 0.00000 -0.00002 -0.00001 -0.00003 1.92908 A16 1.88115 -0.00000 -0.00001 -0.00000 -0.00001 1.88114 A17 1.91694 0.00000 0.00003 0.00001 0.00004 1.91698 A18 1.92895 0.00000 0.00002 -0.00000 0.00002 1.92897 A19 1.89016 0.00000 -0.00007 0.00002 -0.00005 1.89011 A20 1.91773 -0.00000 0.00005 -0.00002 0.00003 1.91775 A21 1.82789 0.00000 -0.00015 0.00005 -0.00010 1.82779 A22 1.95644 -0.00000 -0.00002 -0.00004 -0.00006 1.95638 A23 1.95931 0.00000 0.00009 0.00003 0.00011 1.95943 A24 1.90611 0.00000 0.00011 -0.00007 0.00004 1.90616 A25 1.93696 -0.00000 0.00020 -0.00011 0.00009 1.93705 A26 1.87732 -0.00000 -0.00021 0.00013 -0.00008 1.87723 A27 2.08488 0.00001 -0.00004 0.00003 -0.00001 2.08488 A28 2.12858 -0.00001 0.00006 -0.00004 0.00002 2.12861 A29 2.06504 -0.00000 -0.00003 0.00001 -0.00002 2.06502 A30 2.07144 0.00001 0.00002 0.00000 0.00002 2.07146 A31 2.13396 0.00000 -0.00009 -0.00000 -0.00009 2.13388 A32 2.07619 -0.00001 0.00007 -0.00000 0.00007 2.07625 A33 2.06497 -0.00000 0.00003 -0.00001 0.00002 2.06499 A34 2.09032 0.00001 -0.00003 0.00003 -0.00001 2.09032 A35 2.12715 -0.00001 0.00000 -0.00001 -0.00001 2.12714 A36 2.07946 0.00000 -0.00003 0.00001 -0.00002 2.07944 A37 2.06076 -0.00000 -0.00003 -0.00000 -0.00003 2.06073 A38 2.14221 0.00000 0.00006 -0.00001 0.00005 2.14226 A39 2.07216 -0.00000 0.00003 -0.00001 0.00002 2.07218 A40 2.04649 -0.00001 0.00001 -0.00002 -0.00001 2.04648 A41 2.08807 0.00001 -0.00006 0.00004 -0.00002 2.08805 A42 2.14756 -0.00000 0.00004 -0.00001 0.00003 2.14758 A43 2.22062 0.00003 -0.00007 0.00008 0.00001 2.22063 A44 2.04753 -0.00001 -0.00006 -0.00002 -0.00008 2.04746 A45 2.01499 -0.00001 0.00013 -0.00006 0.00007 2.01506 A46 1.96852 -0.00000 -0.00004 -0.00001 -0.00005 1.96847 A47 2.19494 0.00001 -0.00008 0.00005 -0.00002 2.19491 A48 2.11822 -0.00001 0.00012 -0.00005 0.00006 2.11829 A49 1.95218 0.00001 0.00004 0.00002 0.00005 1.95224 A50 2.10160 -0.00001 -0.00011 -0.00001 -0.00013 2.10147 A51 2.22930 -0.00000 0.00008 0.00000 0.00008 2.22938 A52 1.99811 -0.00001 -0.00005 -0.00001 -0.00006 1.99805 A53 2.10001 -0.00000 -0.00003 -0.00000 -0.00004 2.09997 A54 2.18499 0.00001 0.00009 0.00002 0.00011 2.18509 A55 2.12073 -0.00000 0.00014 -0.00001 0.00014 2.12087 A56 2.07887 0.00000 -0.00006 0.00000 -0.00006 2.07882 A57 2.08357 0.00000 -0.00008 0.00000 -0.00008 2.08349 A58 2.10344 -0.00000 0.00004 -0.00000 0.00003 2.10348 A59 2.10845 0.00000 0.00011 0.00001 0.00012 2.10857 A60 2.07123 -0.00000 -0.00014 -0.00001 -0.00015 2.07108 A61 2.08753 -0.00000 0.00003 -0.00000 0.00003 2.08755 A62 2.10124 -0.00000 -0.00001 -0.00001 -0.00002 2.10123 A63 2.09441 0.00000 -0.00002 0.00001 -0.00001 2.09440 A64 2.10065 0.00000 -0.00005 0.00001 -0.00004 2.10060 A65 2.09069 -0.00000 0.00002 -0.00000 0.00001 2.09070 A66 2.09185 -0.00000 0.00003 -0.00000 0.00003 2.09188 A67 2.08658 -0.00000 0.00002 -0.00001 0.00001 2.08660 A68 2.09385 0.00000 -0.00001 0.00001 0.00000 2.09386 A69 2.10275 -0.00000 -0.00001 -0.00000 -0.00001 2.10273 A70 2.10459 0.00000 0.00005 0.00000 0.00005 2.10464 A71 2.07956 0.00000 -0.00005 0.00001 -0.00004 2.07953 A72 2.09903 -0.00000 -0.00000 -0.00001 -0.00001 2.09901 A73 3.14190 0.00000 -0.00001 0.00002 0.00001 3.14191 A74 3.14129 0.00002 -0.00030 0.00014 -0.00016 3.14113 D1 -0.00850 0.00000 -0.00018 0.00042 0.00024 -0.00826 D2 3.07447 0.00000 -0.00014 0.00030 0.00016 3.07463 D3 0.00156 -0.00000 0.00022 -0.00042 -0.00020 0.00137 D4 3.12882 0.00000 0.00055 -0.00009 0.00046 3.12928 D5 -2.88628 0.00001 -0.00118 0.00052 -0.00066 -2.88694 D6 -0.82171 0.00001 -0.00114 0.00045 -0.00070 -0.82240 D7 1.29367 0.00001 -0.00137 0.00060 -0.00077 1.29291 D8 0.00320 0.00001 -0.00009 -0.00010 -0.00019 0.00300 D9 3.13549 -0.00000 0.00000 0.00005 0.00005 3.13554 D10 -0.01054 -0.00000 0.00016 -0.00006 0.00010 -0.01045 D11 3.13059 -0.00000 -0.00009 0.00008 -0.00000 3.13059 D12 -0.01162 0.00000 0.00011 -0.00024 -0.00013 -0.01174 D13 -3.03156 0.00000 -0.00057 0.00001 -0.00056 -3.03211 D14 0.00520 -0.00000 -0.00001 0.00021 0.00020 0.00540 D15 -3.12726 0.00000 -0.00010 0.00007 -0.00004 -3.12730 D16 0.01469 0.00000 -0.00018 0.00019 0.00002 0.01471 D17 -3.12647 -0.00000 0.00005 0.00006 0.00011 -3.12636 D18 3.02234 0.00000 0.00056 -0.00008 0.00048 3.02283 D19 -0.11882 -0.00000 0.00079 -0.00021 0.00058 -0.11824 D20 1.75585 -0.00000 0.00028 -0.00017 0.00011 1.75596 D21 -0.35386 -0.00000 0.00027 -0.00016 0.00011 -0.35374 D22 -2.44279 0.00000 0.00020 -0.00014 0.00006 -2.44272 D23 -1.23876 0.00000 -0.00054 0.00013 -0.00040 -1.23916 D24 2.93472 -0.00000 -0.00054 0.00014 -0.00040 2.93431 D25 0.84579 0.00000 -0.00062 0.00016 -0.00045 0.84533 D26 0.01331 -0.00000 0.00009 -0.00030 -0.00021 0.01310 D27 -3.07257 -0.00000 0.00006 -0.00019 -0.00013 -3.07270 D28 -0.01232 0.00000 0.00009 -0.00003 0.00006 -0.01226 D29 -3.14130 0.00000 -0.00032 0.00005 -0.00027 -3.14156 D30 1.20707 -0.00000 -0.00003 -0.00012 -0.00015 1.20692 D31 -0.89137 -0.00000 0.00002 -0.00007 -0.00004 -0.89141 D32 -2.95810 0.00000 0.00009 -0.00012 -0.00002 -2.95812 D33 -2.99510 -0.00000 -0.00004 -0.00013 -0.00017 -2.99526 D34 1.18965 -0.00000 0.00002 -0.00008 -0.00006 1.18959 D35 -0.87708 0.00000 0.00008 -0.00013 -0.00004 -0.87712 D36 -0.89357 -0.00000 -0.00001 -0.00015 -0.00015 -0.89373 D37 -2.99201 -0.00000 0.00004 -0.00009 -0.00005 -2.99206 D38 1.22444 0.00000 0.00011 -0.00014 -0.00003 1.22441 D39 -0.08565 0.00000 0.00027 -0.00001 0.00026 -0.08539 D40 -3.12171 -0.00000 0.00033 0.00000 0.00033 -3.12137 D41 1.93195 0.00000 0.00014 -0.00001 0.00013 1.93207 D42 -1.10411 0.00000 0.00020 -0.00000 0.00020 -1.10391 D43 -2.24760 -0.00000 0.00032 -0.00011 0.00021 -2.24739 D44 0.99953 -0.00000 0.00038 -0.00010 0.00028 0.99981 D45 0.14905 0.00000 0.00007 0.00040 0.00047 0.14952 D46 -3.00307 0.00000 0.00019 0.00022 0.00042 -3.00265 D47 -1.88987 -0.00000 0.00008 0.00039 0.00046 -1.88940 D48 1.24120 -0.00000 0.00020 0.00021 0.00041 1.24161 D49 2.30926 -0.00000 -0.00004 0.00045 0.00041 2.30967 D50 -0.84287 -0.00000 0.00008 0.00028 0.00036 -0.84251 D51 -3.06595 -0.00000 0.00018 -0.00005 0.00013 -3.06582 D52 0.01434 0.00000 0.00012 0.00003 0.00015 0.01450 D53 -0.02605 -0.00000 0.00012 -0.00006 0.00006 -0.02599 D54 3.05424 0.00000 0.00007 0.00002 0.00008 3.05432 D55 0.01621 0.00000 -0.00018 -0.00004 -0.00022 0.01599 D56 3.10774 0.00001 -0.00041 0.00014 -0.00027 3.10747 D57 -3.02100 -0.00000 -0.00012 -0.00003 -0.00015 -3.02114 D58 0.07053 0.00001 -0.00035 0.00015 -0.00020 0.07033 D59 3.13622 -0.00000 0.00012 -0.00004 0.00009 3.13631 D60 -0.04679 -0.00000 0.00011 -0.00004 0.00007 -0.04673 D61 0.05387 -0.00000 0.00018 -0.00011 0.00007 0.05394 D62 -3.12915 -0.00000 0.00017 -0.00011 0.00005 -3.12909 D63 -3.10536 0.00000 -0.00014 0.00004 -0.00009 -3.10545 D64 0.07689 0.00000 -0.00015 0.00002 -0.00013 0.07676 D65 0.07825 0.00000 -0.00012 0.00005 -0.00007 0.07817 D66 -3.02269 0.00000 -0.00013 0.00002 -0.00011 -3.02280 D67 -0.03446 0.00000 -0.00010 0.00004 -0.00006 -0.03452 D68 3.06448 -0.00000 -0.00009 0.00007 -0.00002 3.06446 D69 3.05075 0.00000 0.00010 0.00004 0.00014 3.05089 D70 -0.03963 -0.00000 0.00034 -0.00014 0.00019 -0.03944 D71 0.06066 0.00000 0.00016 -0.00004 0.00012 0.06078 D72 3.13894 0.00000 0.00020 -0.00017 0.00003 3.13898 D73 -3.07057 0.00000 0.00004 0.00013 0.00017 -3.07040 D74 0.00771 0.00000 0.00008 0.00000 0.00008 0.00780 D75 0.00573 0.00000 -0.00023 0.00036 0.00013 0.00586 D76 3.13400 0.00000 0.00020 0.00027 0.00047 3.13447 D77 -3.12023 -0.00000 -0.00059 -0.00000 -0.00059 -3.12082 D78 0.00804 -0.00000 -0.00016 -0.00008 -0.00025 0.00779 D79 -2.98991 -0.00001 -0.00574 -0.00052 -0.00625 -2.99616 D80 0.14866 -0.00001 -0.00570 -0.00050 -0.00621 0.14245 D81 0.16574 -0.00001 -0.00619 -0.00043 -0.00662 0.15912 D82 -2.97889 -0.00001 -0.00615 -0.00042 -0.00657 -2.98546 D83 -3.14058 -0.00000 -0.00013 -0.00001 -0.00014 -3.14072 D84 0.01306 -0.00000 -0.00057 -0.00005 -0.00062 0.01244 D85 0.00405 -0.00000 -0.00016 -0.00003 -0.00019 0.00386 D86 -3.12550 -0.00000 -0.00060 -0.00007 -0.00067 -3.12616 D87 3.14064 0.00000 0.00014 0.00002 0.00016 3.14080 D88 0.00126 0.00000 0.00002 0.00001 0.00002 0.00128 D89 -0.00392 0.00000 0.00018 0.00003 0.00021 -0.00371 D90 3.13989 0.00000 0.00005 0.00002 0.00007 3.13996 D91 -0.00146 0.00000 0.00001 0.00000 0.00002 -0.00144 D92 -3.13907 -0.00000 -0.00010 -0.00001 -0.00010 -3.13917 D93 3.12834 0.00000 0.00045 0.00004 0.00049 3.12883 D94 -0.00927 0.00000 0.00034 0.00003 0.00037 -0.00890 D95 -0.00130 -0.00000 0.00012 0.00002 0.00013 -0.00117 D96 -3.14112 -0.00000 0.00010 0.00001 0.00011 -3.14102 D97 3.13632 0.00000 0.00023 0.00003 0.00026 3.13658 D98 -0.00350 0.00000 0.00021 0.00002 0.00023 -0.00327 D99 0.00143 0.00000 -0.00010 -0.00001 -0.00012 0.00131 D100 3.14135 -0.00000 -0.00001 -0.00001 -0.00002 3.14133 D101 3.14125 0.00000 -0.00008 -0.00001 -0.00009 3.14116 D102 -0.00202 0.00000 0.00001 0.00000 0.00001 -0.00201 D103 0.00120 -0.00000 -0.00005 -0.00001 -0.00006 0.00115 D104 3.14056 -0.00000 0.00008 0.00000 0.00008 3.14064 D105 -3.13871 -0.00000 -0.00014 -0.00002 -0.00015 -3.13886 D106 0.00065 -0.00000 -0.00001 -0.00001 -0.00002 0.00063 Item Value Threshold Converged? Maximum Force 0.000032 0.000002 NO RMS Force 0.000007 0.000001 NO Maximum Displacement 0.021876 0.000006 NO RMS Displacement 0.003585 0.000004 NO Predicted change in Energy=-6.244887D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.175446 5.338937 7.759819 2 9 0 -0.058899 7.408198 1.223083 3 9 0 2.940917 10.139620 4.858798 4 8 0 2.654209 5.911360 5.073526 5 1 0 1.705615 5.734499 5.008176 6 7 0 4.867188 6.184004 1.587237 7 7 0 4.828184 8.203237 2.607855 8 7 0 4.670042 7.209623 3.510229 9 7 0 1.845859 7.719761 8.777571 10 7 0 -0.025940 9.141466 16.003397 11 6 0 4.945699 7.536414 1.474382 12 6 0 4.684995 6.017754 2.884639 13 6 0 4.369310 7.501510 4.886705 14 6 0 2.857317 7.304256 5.166449 15 6 0 2.031509 8.089827 4.101669 16 6 0 1.298167 7.384915 3.144026 17 6 0 0.642896 8.097711 2.148840 18 6 0 0.652729 9.494860 2.113316 19 6 0 1.411799 10.188378 3.042822 20 6 0 2.096999 9.479443 3.994192 21 6 0 2.491482 7.835745 6.494926 22 6 0 2.158162 7.110989 7.621759 23 6 0 1.771072 5.495524 9.386166 24 6 0 1.637121 6.843630 9.765023 25 6 0 1.283290 7.313763 11.111158 26 6 0 1.227342 6.435949 12.202853 27 6 0 0.889951 6.901937 13.464695 28 6 0 0.604814 8.262227 13.647270 29 6 0 0.660777 9.150042 12.562708 30 6 0 0.998804 8.673630 11.306258 31 6 0 0.257230 8.746945 14.946695 32 1 0 5.101646 8.044730 0.532561 33 1 0 4.560826 5.083823 3.411821 34 1 0 1.269521 6.302009 3.119279 35 1 0 0.026566 9.993889 1.372613 36 1 0 2.488829 8.913660 6.616231 37 1 0 1.632896 4.617159 10.003311 38 1 0 1.456770 5.382613 12.081268 39 1 0 0.849475 6.221251 14.308410 40 1 0 0.438632 10.201647 12.711091 41 1 0 1.044682 9.349736 10.459413 42 1 0 4.661552 8.531262 5.079395 43 1 0 4.929516 6.828068 5.539361 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.211314 0.000000 3 F 5.661132 5.447750 0.000000 4 O 2.788019 4.942407 4.243405 0.000000 5 H 2.819352 4.499079 4.577485 0.967151 0.000000 6 N 6.786780 5.088968 5.482748 4.138336 4.679789 7 N 6.464051 5.141328 3.518252 4.007293 4.648295 8 N 5.270814 5.256743 3.659698 2.862336 3.634234 9 N 2.610128 7.797145 4.734095 4.200440 4.262543 10 N 9.341409 14.881633 11.575865 11.708069 11.640473 11 C 7.211790 5.012544 4.717001 4.565694 5.121791 12 C 5.525035 5.215230 4.891716 2.987748 3.669652 13 C 4.212427 5.748031 3.000118 2.346284 3.198805 14 C 3.324604 4.905635 2.853230 1.410691 1.953358 15 C 4.579319 3.622248 2.366837 2.465356 2.544706 16 C 5.124567 2.352061 3.636958 2.780860 2.522884 17 C 6.437594 1.350914 4.098068 4.168849 3.858749 18 C 7.174493 2.377622 3.631692 5.060656 4.860977 19 C 6.808105 3.633704 2.374521 4.894918 4.877088 20 C 5.597310 4.076395 1.376798 3.769173 3.899481 21 C 2.816714 5.871930 2.861250 2.397940 2.691328 22 C 1.777506 6.778403 4.173639 2.859836 2.988367 23 C 1.683165 8.581552 6.590389 4.421732 4.384996 24 C 2.564125 8.726967 6.052642 4.890168 4.884921 25 C 3.990909 9.979199 7.058697 6.348161 6.318134 26 C 4.673638 11.097524 8.401706 7.289613 7.244595 27 C 6.053188 12.288762 9.420750 8.631661 8.575601 28 C 6.758298 12.471179 9.285431 9.123359 9.068358 29 C 6.315575 11.495175 8.094970 8.399445 8.356349 30 C 5.008183 10.217165 6.891348 7.015515 6.985980 31 C 8.182009 13.792379 10.531258 10.548247 10.485553 32 H 8.253316 5.245305 5.270070 5.582256 6.074646 33 H 4.965904 5.615617 5.502629 2.661065 3.335259 34 H 4.825226 2.565914 4.532852 2.426736 2.019945 35 H 8.190400 2.591421 4.546225 6.104778 5.846275 36 H 3.766251 6.151697 2.189962 3.379511 3.647784 37 H 2.418385 9.367202 7.659929 5.198156 5.119093 38 H 4.381019 11.149010 8.774730 7.128947 7.086210 39 H 6.739490 13.170413 10.441404 9.414679 9.352233 40 H 7.153849 11.833225 8.241589 9.035914 8.994196 41 H 4.965173 9.502486 5.965443 6.589445 6.574401 42 H 4.853487 6.197989 2.365599 3.300507 4.069953 43 H 3.838339 6.622015 3.922252 2.496873 3.445517 6 7 8 9 10 6 N 0.000000 7 N 2.262849 0.000000 8 N 2.188301 1.351502 0.000000 9 N 7.949082 6.869746 5.998428 0.000000 10 N 15.508546 14.278773 13.485678 7.598516 0.000000 11 C 1.359380 1.320311 2.080253 7.935943 15.439743 12 C 1.320638 2.207588 1.346157 6.759007 14.284688 13 C 3.587505 2.428198 1.438862 4.642659 12.066007 14 C 4.255034 3.352445 2.457232 3.773049 11.363448 15 C 4.242123 3.172654 2.843662 4.694196 12.123951 16 C 4.074763 3.663079 3.396229 5.670002 13.046155 17 C 4.671436 4.211705 4.342808 6.747596 13.909908 18 C 5.385183 4.398554 4.828299 6.999059 13.911140 19 C 5.485750 3.975131 4.439324 6.258581 13.082035 20 C 4.932272 3.318133 3.465091 5.102967 12.200086 21 C 5.697161 4.550225 3.747875 2.375026 9.922366 22 C 6.679340 5.784570 4.819123 1.343145 8.896348 23 C 8.419219 7.913479 6.772651 2.307208 7.765945 24 C 8.817292 7.953394 6.960963 1.336502 6.852966 25 C 10.238445 9.255463 8.321962 2.434532 5.384106 26 C 11.225118 10.399681 9.381496 3.709891 4.830598 27 C 12.546229 11.622136 10.652472 4.853012 3.507044 28 C 12.958829 11.819857 10.972404 5.054545 2.592730 29 C 12.122387 10.833412 10.088945 4.216323 3.508561 30 C 10.752768 9.515652 8.740673 2.832247 4.830330 31 C 14.362991 13.169519 12.354312 6.452669 1.162950 32 H 2.151654 2.099227 3.122530 8.870511 16.335292 33 H 2.152525 3.232427 2.130878 6.565858 14.001810 34 H 3.912070 4.066977 3.541207 5.861609 13.256743 35 H 6.163839 5.271413 5.820946 7.957066 14.655690 36 H 6.196644 4.695142 4.160370 2.551509 9.720846 37 H 9.151282 8.818310 7.622679 3.342743 7.695591 38 H 11.063358 10.443558 9.334120 4.065472 5.631208 39 H 13.340602 12.516445 11.496709 5.816227 3.488121 40 H 12.629082 11.195409 10.559966 4.859282 3.489855 41 H 10.166067 8.790694 8.124929 2.475337 5.650255 42 H 4.212728 2.498775 2.051605 4.718387 11.902889 43 H 4.004747 3.239612 2.080935 4.559612 11.806964 11 12 13 14 15 11 C 0.000000 12 C 2.088808 0.000000 13 C 3.460836 2.511863 0.000000 14 C 4.248128 3.194081 1.550254 0.000000 15 C 3.962500 3.579893 2.535293 1.559755 0.000000 16 C 4.014368 3.661558 3.533050 2.554927 1.397058 17 C 4.391362 4.605017 4.662351 3.826121 2.396216 18 C 4.761653 5.379997 5.047584 4.356670 2.797982 19 C 4.688429 5.304049 4.400686 3.862315 2.430868 20 C 4.270819 4.462300 3.142005 2.585287 1.395304 21 C 5.596306 4.598996 2.494860 1.476877 2.450268 22 C 6.763253 5.479083 3.538672 2.560218 3.655844 23 C 8.765832 7.143776 5.569557 4.717780 5.892719 24 C 8.953288 7.570422 5.629889 4.779951 5.812239 25 C 10.311656 8.995935 6.950006 6.149570 7.091900 26 C 11.407773 9.947833 8.033269 7.274734 8.307297 27 C 12.673565 11.274827 9.276171 8.537756 9.506866 28 C 12.944083 11.726882 9.565439 8.826993 9.653170 29 C 11.996471 10.939405 8.682851 7.933244 8.636674 30 C 10.655375 9.568979 7.344715 6.559460 7.301603 31 C 14.316087 13.135707 10.939091 10.222280 11.008836 32 H 1.081542 3.132810 4.448593 5.201753 4.708111 33 H 3.149127 1.079615 2.838516 3.303178 3.988658 34 H 4.212331 3.435305 3.764477 2.777859 2.177615 35 H 5.499765 6.308473 6.117207 5.444306 3.884971 36 H 5.862732 5.209049 2.919184 2.197232 2.685305 37 H 9.604132 7.870990 6.479746 5.667004 6.859132 38 H 11.371786 9.767438 8.045766 7.312248 8.445906 39 H 13.535915 12.052186 10.138878 9.422302 10.443483 40 H 12.396804 11.493290 9.163077 8.436026 9.006619 41 H 9.961769 9.040530 6.747160 5.956937 6.556074 42 H 3.750543 3.336948 1.087623 2.183663 2.840411 43 H 4.126266 2.786387 1.092389 2.158663 3.472381 16 17 18 19 20 16 C 0.000000 17 C 1.388472 0.000000 18 C 2.435327 1.397635 0.000000 19 C 2.807590 2.400272 1.386050 0.000000 20 C 2.397491 2.725605 2.371465 1.370107 0.000000 21 C 3.585496 4.730155 5.033108 4.314814 3.018449 22 C 4.567791 5.763896 6.188062 5.567230 4.332731 23 C 6.538941 7.773227 8.374946 7.898732 6.712021 24 C 6.651728 7.782509 8.157614 7.511731 6.360934 25 C 7.967464 9.019303 9.279868 8.566094 7.483548 26 C 9.108672 10.207165 10.558687 9.900552 8.797800 27 C 10.340025 11.381542 11.646172 10.940222 9.888930 28 C 10.562602 11.499671 11.599732 10.808127 9.843279 29 C 9.603828 10.466918 10.455082 9.605748 8.694291 30 C 8.268763 9.182411 9.236036 8.411267 7.437854 31 C 11.926512 12.820115 12.861237 12.046284 11.130078 32 H 4.660639 4.742954 4.939082 4.950920 4.803041 33 H 4.001460 5.101844 6.034616 6.009078 5.072581 34 H 1.083568 2.135171 3.403923 3.889724 3.397982 35 H 3.400238 2.139599 1.090757 2.178599 3.379945 36 H 3.976298 4.902124 4.897478 3.943875 2.710854 37 H 7.404209 8.647952 9.327632 8.918284 7.743818 38 H 9.160168 10.328954 10.812822 10.236743 9.088163 39 H 11.233829 12.305240 12.628363 11.956914 10.888307 40 H 10.010071 10.771696 10.623475 9.717132 8.902589 41 H 7.578896 8.413954 8.356555 7.472878 6.551585 42 H 4.046247 4.992565 5.079055 4.177865 2.941707 43 H 4.385704 5.610948 6.094298 5.467972 4.176181 21 22 23 24 25 21 C 0.000000 22 C 1.380624 0.000000 23 C 3.788785 2.423365 0.000000 24 C 3.522464 2.221834 1.406721 0.000000 25 C 4.800186 3.603113 2.553335 1.469116 0.000000 26 C 6.011481 4.723191 3.018902 2.505422 1.401958 27 C 7.212113 5.982639 4.403268 3.774816 2.421457 28 C 7.409280 6.328114 5.212659 4.260272 2.791376 29 C 6.472776 5.550935 4.967764 3.754974 2.422074 30 C 5.106765 4.166713 3.792559 2.476238 1.402938 31 C 8.789458 7.742389 6.616868 5.690030 4.221156 32 H 6.512023 7.732574 9.796811 9.933979 11.270354 33 H 4.621774 5.254120 6.606438 7.211667 8.659946 34 H 3.903911 4.660092 6.338442 6.677903 8.055679 35 H 6.080419 7.204626 9.353910 9.107720 10.178492 36 H 1.084723 2.090466 4.457731 3.863331 4.921114 37 H 4.837895 3.488106 1.082352 2.239190 2.936191 38 H 6.188352 4.833887 2.715715 2.744465 2.168075 39 H 8.145754 6.871361 5.060090 4.652968 3.406494 40 H 6.960775 6.197600 5.914229 4.625145 3.407801 41 H 4.483587 3.782077 4.066258 2.667158 2.151022 42 H 2.682663 3.840280 6.009897 5.826697 7.019767 43 H 2.805802 3.478049 5.152606 5.356895 6.676509 26 27 28 29 30 26 C 0.000000 27 C 1.386803 0.000000 28 C 2.410223 1.401793 0.000000 29 C 2.795853 2.433121 1.402720 0.000000 30 C 2.421431 2.794565 2.409319 1.385604 0.000000 31 C 3.716247 2.449635 1.429780 2.451272 3.715924 32 H 12.401377 13.648606 13.865944 12.871188 11.545622 33 H 9.498558 10.855466 11.424391 10.746314 9.375332 34 H 9.084659 10.369745 10.729533 9.882318 8.527866 35 H 11.462762 12.510957 12.409683 11.239774 10.068050 36 H 6.240253 7.314705 7.308173 6.225612 4.926880 37 H 2.882786 4.213473 5.255655 5.295523 4.307517 38 H 1.084867 2.131549 3.386793 3.880582 3.411916 39 H 2.149942 1.084817 2.159293 3.414806 3.879353 40 H 3.880831 3.414629 2.159953 1.085005 2.149926 41 H 3.400457 3.879096 3.396851 2.147350 1.084607 42 H 8.180941 9.337716 9.483564 8.508177 7.225636 43 H 7.632953 8.895755 9.300432 8.540556 7.218981 31 32 33 34 35 31 C 0.000000 32 H 15.222640 0.000000 33 H 12.844950 4.165285 0.000000 34 H 12.119827 4.940989 3.521682 0.000000 35 H 13.633187 5.501032 6.987606 4.269164 0.000000 36 H 8.625802 6.677791 5.406391 4.531678 5.892806 37 H 6.586701 10.652492 7.227606 7.096524 10.294585 38 H 4.579116 12.399381 9.213238 9.010971 11.746687 39 H 2.671571 14.532036 11.567348 11.197304 13.499809 40 H 2.673386 13.217889 11.386880 10.387512 11.347866 41 H 4.595557 10.802981 8.957111 7.950896 9.166320 42 H 10.807784 4.593919 3.830899 4.507493 6.112495 43 H 10.677559 5.155381 2.775744 4.419174 7.170992 36 37 38 39 40 36 H 0.000000 37 H 5.537586 0.000000 38 H 6.587873 2.221451 0.000000 39 H 8.313012 4.660551 2.456071 0.000000 40 H 6.558166 6.320193 4.965518 4.308569 0.000000 41 H 4.128652 4.790753 4.305613 4.963901 2.482560 42 H 2.688646 6.981255 8.319306 10.249040 8.880655 43 H 3.386191 5.973497 7.546247 9.690778 9.109488 41 42 43 41 H 0.000000 42 H 6.534236 0.000000 43 H 6.757044 1.784445 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3402950 0.0577693 0.0549181 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.0482841578 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2815.0035133300 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-19779.chk" B after Tr= 0.005529 -0.003007 0.001566 Rot= 1.000000 0.000049 -0.000020 -0.000208 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= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36289452. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1780. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2538 367. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1780. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 3362 2675. Error on total polarization charges = 0.01016 SCF Done: E(RAPFD) = -1753.59186253 A.U. after 8 cycles NFock= 8 Conv=0.68D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000027624 0.000023797 0.000016201 2 9 0.000009271 -0.000003137 -0.000000851 3 9 -0.000029636 -0.000037367 -0.000030048 4 8 -0.000005929 -0.000003160 0.000041606 5 1 0.000002161 0.000001998 -0.000019437 6 7 0.000031899 0.000011926 -0.000030993 7 7 0.000041219 -0.000025193 -0.000016870 8 7 0.000021344 -0.000018408 0.000005915 9 7 -0.000002316 0.000012360 -0.000010138 10 7 0.000015492 0.000001472 0.000000073 11 6 -0.000045083 0.000028693 -0.000027296 12 6 -0.000026959 0.000008501 0.000049559 13 6 -0.000033178 0.000001650 0.000011154 14 6 -0.000042069 0.000027207 0.000005846 15 6 0.000001421 -0.000044147 0.000005937 16 6 0.000022486 0.000017220 0.000020887 17 6 -0.000016688 0.000017779 -0.000017497 18 6 0.000006868 -0.000024937 0.000003903 19 6 -0.000016980 0.000016712 -0.000003058 20 6 0.000057248 0.000042657 0.000040589 21 6 0.000020494 -0.000038202 -0.000034632 22 6 0.000015512 -0.000019612 -0.000005126 23 6 0.000026862 -0.000005051 -0.000035343 24 6 -0.000023952 -0.000002923 0.000040177 25 6 0.000000584 0.000016270 -0.000009987 26 6 -0.000001113 -0.000007996 -0.000011623 27 6 -0.000003277 0.000014159 0.000011512 28 6 0.000018341 -0.000012745 -0.000017511 29 6 -0.000002772 0.000007778 0.000015175 30 6 0.000008056 -0.000016703 -0.000010552 31 6 -0.000031929 -0.000000134 0.000008381 32 1 0.000003063 -0.000002357 -0.000007021 33 1 0.000004644 0.000000996 0.000006008 34 1 -0.000011116 -0.000005754 -0.000006116 35 1 -0.000006492 0.000006035 0.000000159 36 1 0.000002867 0.000008148 0.000009562 37 1 0.000003308 -0.000003545 -0.000000665 38 1 -0.000002751 -0.000001931 -0.000000211 39 1 -0.000000245 -0.000002233 -0.000001107 40 1 0.000001605 -0.000001265 -0.000001447 41 1 -0.000001328 0.000003383 0.000002038 42 1 0.000008397 0.000003892 0.000002606 43 1 0.000008297 0.000004168 0.000000240 ------------------------------------------------------------------- Cartesian Forces: Max 0.000057248 RMS 0.000019319 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000055714 RMS 0.000010454 Search for a local minimum. Step number 19 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 DE= -6.94D-08 DEPred=-6.24D-08 R= 1.11D+00 Trust test= 1.11D+00 RLast= 1.31D-02 DXMaxT set to 3.93D-01 ITU= 0 0 0 0 0 0 0 0 0 1 0 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00028 0.00316 0.00507 0.00963 0.01122 Eigenvalues --- 0.01311 0.01542 0.01575 0.01783 0.01796 Eigenvalues --- 0.01821 0.01859 0.02017 0.02033 0.02062 Eigenvalues --- 0.02065 0.02123 0.02127 0.02163 0.02165 Eigenvalues --- 0.02166 0.02188 0.02195 0.02200 0.02226 Eigenvalues --- 0.02258 0.02305 0.02379 0.02466 0.02492 Eigenvalues --- 0.02542 0.02554 0.03321 0.03876 0.05449 Eigenvalues --- 0.05530 0.05955 0.06228 0.07210 0.07779 Eigenvalues --- 0.08139 0.08466 0.09429 0.11914 0.12873 Eigenvalues --- 0.15707 0.15780 0.15931 0.15984 0.16000 Eigenvalues --- 0.16003 0.16006 0.16018 0.16065 0.16086 Eigenvalues --- 0.16407 0.17110 0.20364 0.22038 0.22582 Eigenvalues --- 0.22853 0.22982 0.23355 0.23696 0.23820 Eigenvalues --- 0.24030 0.24296 0.24878 0.25012 0.25057 Eigenvalues --- 0.25154 0.25193 0.25711 0.25899 0.26671 Eigenvalues --- 0.27778 0.29326 0.33104 0.33439 0.34336 Eigenvalues --- 0.34491 0.34917 0.35017 0.35262 0.35301 Eigenvalues --- 0.35313 0.35382 0.35401 0.35656 0.35731 Eigenvalues --- 0.35889 0.35954 0.36493 0.37869 0.40373 Eigenvalues --- 0.40979 0.41345 0.41612 0.42328 0.42569 Eigenvalues --- 0.43227 0.44261 0.44582 0.45378 0.45757 Eigenvalues --- 0.46413 0.46567 0.46785 0.47825 0.48587 Eigenvalues --- 0.49559 0.50671 0.51496 0.52270 0.53869 Eigenvalues --- 0.54258 0.54661 0.55957 0.57129 0.59336 Eigenvalues --- 0.61481 0.77502 1.26494 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-1.40172025D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. 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: 1.37721 0.37085 -0.74805 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00281001 RMS(Int)= 0.00000333 Iteration 2 RMS(Cart)= 0.00000551 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35900 -0.00002 0.00009 -0.00001 0.00008 3.35908 R2 3.18072 -0.00003 0.00002 -0.00005 -0.00004 3.18068 R3 2.55286 -0.00000 -0.00000 0.00000 -0.00000 2.55286 R4 2.60177 -0.00006 0.00011 -0.00003 0.00008 2.60185 R5 1.82765 -0.00000 -0.00001 -0.00002 -0.00003 1.82762 R6 2.66582 0.00000 0.00005 0.00005 0.00010 2.66591 R7 2.56886 0.00000 0.00000 0.00001 0.00001 2.56886 R8 2.49564 0.00005 -0.00003 0.00003 0.00000 2.49565 R9 2.55397 0.00002 -0.00002 0.00002 0.00000 2.55397 R10 2.49503 -0.00000 0.00000 -0.00000 -0.00000 2.49503 R11 2.54387 -0.00002 0.00001 -0.00002 -0.00001 2.54386 R12 2.71905 0.00003 -0.00002 0.00003 0.00001 2.71907 R13 2.53818 0.00001 -0.00006 0.00001 -0.00005 2.53813 R14 2.52562 0.00001 0.00002 0.00001 0.00003 2.52565 R15 2.19766 -0.00000 0.00001 0.00000 0.00001 2.19766 R16 2.04382 0.00001 -0.00001 0.00000 -0.00000 2.04382 R17 2.04018 0.00000 -0.00000 -0.00000 -0.00001 2.04017 R18 2.92956 0.00002 -0.00007 0.00002 -0.00004 2.92951 R19 2.05531 0.00001 -0.00001 0.00000 -0.00001 2.05530 R20 2.06432 0.00000 -0.00000 -0.00000 -0.00001 2.06431 R21 2.94751 -0.00003 0.00004 -0.00008 -0.00004 2.94747 R22 2.79089 -0.00004 0.00007 -0.00005 0.00003 2.79092 R23 2.64006 -0.00001 0.00001 -0.00002 -0.00001 2.64005 R24 2.63674 0.00001 -0.00002 0.00003 0.00001 2.63676 R25 2.62383 0.00001 -0.00002 0.00001 -0.00001 2.62382 R26 2.04765 0.00001 -0.00001 0.00001 -0.00000 2.04765 R27 2.64115 -0.00001 0.00003 -0.00000 0.00003 2.64118 R28 2.61926 0.00001 -0.00002 0.00002 0.00000 2.61926 R29 2.06123 0.00001 -0.00001 0.00001 -0.00001 2.06123 R30 2.58913 0.00002 -0.00005 -0.00000 -0.00005 2.58908 R31 2.60900 -0.00001 0.00002 -0.00002 0.00000 2.60900 R32 2.04983 0.00001 -0.00001 0.00001 -0.00000 2.04983 R33 2.65832 0.00001 -0.00002 0.00002 0.00000 2.65832 R34 2.04535 0.00000 -0.00002 0.00000 -0.00002 2.04533 R35 2.77623 -0.00001 0.00005 -0.00001 0.00004 2.77626 R36 2.64932 -0.00000 0.00001 0.00000 0.00001 2.64933 R37 2.65117 -0.00001 0.00003 -0.00001 0.00002 2.65119 R38 2.62068 0.00001 -0.00001 0.00001 0.00000 2.62068 R39 2.05010 0.00000 -0.00001 -0.00001 -0.00002 2.05008 R40 2.64901 -0.00001 0.00001 -0.00001 0.00000 2.64901 R41 2.05001 0.00000 -0.00000 -0.00000 -0.00001 2.05000 R42 2.65076 -0.00000 0.00000 0.00000 0.00001 2.65076 R43 2.70189 0.00001 -0.00003 0.00000 -0.00002 2.70187 R44 2.61841 0.00001 -0.00002 0.00001 -0.00001 2.61840 R45 2.05036 -0.00000 -0.00000 -0.00001 -0.00001 2.05036 R46 2.04961 0.00000 -0.00001 -0.00000 -0.00001 2.04960 A1 1.55076 0.00001 -0.00002 -0.00001 -0.00003 1.55073 A2 1.90311 -0.00000 0.00001 0.00001 0.00002 1.90312 A3 1.78725 0.00001 -0.00000 0.00001 0.00001 1.78725 A4 1.78473 0.00003 -0.00002 0.00004 0.00002 1.78475 A5 1.91701 -0.00001 0.00001 -0.00002 -0.00001 1.91700 A6 2.11069 0.00002 -0.00002 0.00003 0.00001 2.11070 A7 2.24786 -0.00001 0.00006 -0.00002 0.00004 2.24790 A8 1.95517 -0.00000 0.00006 -0.00001 0.00005 1.95522 A9 2.01092 -0.00002 0.00001 -0.00003 -0.00002 2.01090 A10 2.15101 0.00001 0.00001 -0.00000 0.00001 2.15103 A11 2.12122 0.00002 -0.00002 0.00003 0.00001 2.12123 A12 1.92476 -0.00000 -0.00000 0.00001 0.00001 1.92477 A13 2.21991 0.00001 0.00001 0.00002 0.00003 2.21994 A14 2.13851 -0.00000 -0.00001 -0.00003 -0.00004 2.13847 A15 1.92908 0.00001 -0.00002 0.00002 -0.00000 1.92907 A16 1.88114 -0.00000 -0.00001 -0.00002 -0.00002 1.88112 A17 1.91698 -0.00001 0.00003 0.00000 0.00003 1.91701 A18 1.92897 0.00000 0.00002 0.00003 0.00005 1.92902 A19 1.89011 0.00000 -0.00004 0.00001 -0.00003 1.89008 A20 1.91775 -0.00000 0.00003 -0.00004 -0.00002 1.91774 A21 1.82779 0.00001 -0.00010 0.00002 -0.00008 1.82771 A22 1.95638 0.00000 -0.00003 0.00004 0.00001 1.95639 A23 1.95943 -0.00001 0.00008 -0.00010 -0.00002 1.95940 A24 1.90616 -0.00000 0.00006 0.00002 0.00008 1.90623 A25 1.93705 -0.00001 0.00011 -0.00003 0.00008 1.93713 A26 1.87723 0.00000 -0.00011 0.00006 -0.00005 1.87718 A27 2.08488 0.00002 -0.00002 0.00005 0.00003 2.08491 A28 2.12861 -0.00002 0.00003 -0.00002 0.00002 2.12862 A29 2.06502 0.00000 -0.00002 -0.00002 -0.00004 2.06498 A30 2.07146 0.00000 0.00001 0.00003 0.00004 2.07151 A31 2.13388 0.00001 -0.00006 0.00002 -0.00004 2.13383 A32 2.07625 -0.00001 0.00005 -0.00005 0.00001 2.07626 A33 2.06499 -0.00001 0.00002 -0.00002 0.00000 2.06499 A34 2.09032 0.00001 -0.00002 0.00004 0.00003 2.09034 A35 2.12714 -0.00000 -0.00000 -0.00003 -0.00003 2.12711 A36 2.07944 0.00001 -0.00002 0.00002 -0.00000 2.07944 A37 2.06073 -0.00000 -0.00002 -0.00002 -0.00004 2.06069 A38 2.14226 -0.00000 0.00004 -0.00000 0.00004 2.14230 A39 2.07218 -0.00001 0.00002 -0.00002 -0.00000 2.07218 A40 2.04648 -0.00001 0.00000 -0.00002 -0.00002 2.04646 A41 2.08805 0.00002 -0.00003 0.00002 -0.00001 2.08803 A42 2.14758 -0.00000 0.00002 0.00001 0.00004 2.14762 A43 2.22063 0.00000 -0.00002 -0.00001 -0.00004 2.22059 A44 2.04746 0.00001 -0.00005 0.00003 -0.00002 2.04743 A45 2.01506 -0.00001 0.00008 -0.00002 0.00006 2.01512 A46 1.96847 0.00000 -0.00003 0.00001 -0.00002 1.96845 A47 2.19491 -0.00000 -0.00004 0.00000 -0.00004 2.19488 A48 2.11829 -0.00000 0.00007 -0.00000 0.00007 2.11835 A49 1.95224 0.00001 0.00003 0.00003 0.00006 1.95230 A50 2.10147 -0.00001 -0.00009 -0.00002 -0.00011 2.10136 A51 2.22938 -0.00000 0.00006 -0.00002 0.00005 2.22943 A52 1.99805 -0.00001 -0.00004 -0.00002 -0.00007 1.99798 A53 2.09997 -0.00000 -0.00003 0.00001 -0.00002 2.09995 A54 2.18509 0.00001 0.00007 0.00002 0.00009 2.18518 A55 2.12087 -0.00001 0.00010 -0.00002 0.00009 2.12096 A56 2.07882 0.00000 -0.00004 0.00001 -0.00004 2.07878 A57 2.08349 0.00000 -0.00006 0.00001 -0.00005 2.08344 A58 2.10348 -0.00000 0.00003 -0.00001 0.00002 2.10350 A59 2.10857 0.00000 0.00008 0.00001 0.00009 2.10866 A60 2.07108 0.00000 -0.00011 -0.00000 -0.00011 2.07097 A61 2.08755 -0.00000 0.00002 -0.00001 0.00001 2.08757 A62 2.10123 -0.00000 -0.00001 -0.00001 -0.00002 2.10121 A63 2.09440 0.00000 -0.00001 0.00001 0.00000 2.09440 A64 2.10060 0.00000 -0.00004 0.00001 -0.00002 2.10058 A65 2.09070 -0.00000 0.00001 -0.00001 0.00001 2.09071 A66 2.09188 -0.00000 0.00002 -0.00001 0.00001 2.09189 A67 2.08660 -0.00000 0.00001 -0.00001 -0.00000 2.08659 A68 2.09386 0.00000 -0.00000 0.00002 0.00001 2.09387 A69 2.10273 -0.00000 -0.00001 -0.00000 -0.00001 2.10272 A70 2.10464 -0.00000 0.00004 0.00000 0.00004 2.10468 A71 2.07953 0.00000 -0.00003 0.00001 -0.00002 2.07951 A72 2.09901 -0.00000 -0.00001 -0.00002 -0.00002 2.09899 A73 3.14191 0.00000 -0.00000 0.00000 0.00000 3.14191 A74 3.14113 0.00003 -0.00017 0.00016 -0.00001 3.14113 D1 -0.00826 -0.00001 0.00002 -0.00023 -0.00021 -0.00847 D2 3.07463 -0.00000 0.00001 -0.00004 -0.00003 3.07460 D3 0.00137 0.00001 0.00001 0.00024 0.00024 0.00161 D4 3.12928 0.00000 0.00038 0.00008 0.00046 3.12974 D5 -2.88694 0.00001 -0.00069 0.00060 -0.00008 -2.88702 D6 -0.82240 0.00001 -0.00069 0.00066 -0.00003 -0.82244 D7 1.29291 0.00001 -0.00080 0.00069 -0.00011 1.29279 D8 0.00300 0.00002 -0.00011 0.00016 0.00006 0.00306 D9 3.13554 -0.00000 0.00002 -0.00002 0.00000 3.13554 D10 -0.01045 -0.00001 0.00010 -0.00009 0.00001 -0.01044 D11 3.13059 -0.00000 -0.00003 -0.00001 -0.00004 3.13054 D12 -0.01174 0.00001 -0.00001 0.00010 0.00009 -0.01165 D13 -3.03211 0.00002 -0.00042 0.00023 -0.00019 -3.03230 D14 0.00540 -0.00002 0.00007 -0.00016 -0.00009 0.00531 D15 -3.12730 0.00000 -0.00005 0.00001 -0.00004 -3.12734 D16 0.01471 -0.00000 -0.00006 -0.00000 -0.00006 0.01464 D17 -3.12636 -0.00001 0.00006 -0.00008 -0.00002 -3.12637 D18 3.02283 -0.00000 0.00039 -0.00015 0.00024 3.02307 D19 -0.11824 -0.00001 0.00051 -0.00022 0.00029 -0.11795 D20 1.75596 -0.00000 0.00015 -0.00002 0.00013 1.75609 D21 -0.35374 -0.00001 0.00014 -0.00005 0.00009 -0.35366 D22 -2.44272 0.00000 0.00010 0.00001 0.00011 -2.44262 D23 -1.23916 0.00000 -0.00035 0.00014 -0.00021 -1.23937 D24 2.93431 -0.00000 -0.00036 0.00011 -0.00025 2.93406 D25 0.84533 0.00001 -0.00040 0.00017 -0.00023 0.84510 D26 0.01310 0.00001 -0.00005 0.00016 0.00011 0.01322 D27 -3.07270 -0.00000 -0.00003 -0.00003 -0.00005 -3.07276 D28 -0.01226 0.00000 0.00005 0.00002 0.00008 -0.01219 D29 -3.14156 -0.00000 -0.00022 -0.00006 -0.00028 3.14135 D30 1.20692 0.00000 -0.00007 0.00005 -0.00002 1.20690 D31 -0.89141 -0.00001 -0.00001 -0.00002 -0.00003 -0.89144 D32 -2.95812 -0.00000 0.00003 -0.00008 -0.00005 -2.95818 D33 -2.99526 0.00001 -0.00008 0.00006 -0.00002 -2.99528 D34 1.18959 -0.00000 -0.00002 -0.00001 -0.00003 1.18956 D35 -0.87712 -0.00000 0.00001 -0.00007 -0.00006 -0.87718 D36 -0.89373 0.00000 -0.00006 0.00003 -0.00003 -0.89376 D37 -2.99206 -0.00000 -0.00000 -0.00004 -0.00004 -2.99210 D38 1.22441 -0.00000 0.00003 -0.00010 -0.00007 1.22435 D39 -0.08539 -0.00001 0.00020 -0.00009 0.00011 -0.08528 D40 -3.12137 -0.00001 0.00025 -0.00015 0.00010 -3.12128 D41 1.93207 0.00001 0.00010 -0.00003 0.00007 1.93215 D42 -1.10391 0.00000 0.00015 -0.00009 0.00006 -1.10385 D43 -2.24739 -0.00000 0.00020 -0.00002 0.00018 -2.24721 D44 0.99981 -0.00000 0.00025 -0.00009 0.00016 0.99997 D45 0.14952 -0.00001 0.00020 -0.00028 -0.00008 0.14944 D46 -3.00265 -0.00001 0.00023 -0.00027 -0.00004 -3.00269 D47 -1.88940 -0.00001 0.00020 -0.00022 -0.00002 -1.88942 D48 1.24161 -0.00001 0.00023 -0.00021 0.00002 1.24163 D49 2.30967 -0.00000 0.00014 -0.00026 -0.00012 2.30954 D50 -0.84251 -0.00000 0.00016 -0.00024 -0.00008 -0.84259 D51 -3.06582 -0.00000 0.00012 -0.00012 -0.00000 -3.06582 D52 0.01450 -0.00000 0.00010 -0.00003 0.00008 0.01457 D53 -0.02599 -0.00000 0.00007 -0.00006 0.00001 -0.02598 D54 3.05432 -0.00000 0.00006 0.00004 0.00009 3.05442 D55 0.01599 0.00000 -0.00015 0.00011 -0.00004 0.01595 D56 3.10747 0.00001 -0.00026 0.00024 -0.00001 3.10746 D57 -3.02114 -0.00000 -0.00010 0.00004 -0.00006 -3.02121 D58 0.07033 0.00001 -0.00021 0.00018 -0.00003 0.07030 D59 3.13631 -0.00000 0.00008 -0.00005 0.00003 3.13634 D60 -0.04673 -0.00000 0.00007 -0.00007 -0.00001 -0.04673 D61 0.05394 -0.00001 0.00010 -0.00014 -0.00005 0.05389 D62 -3.12909 -0.00001 0.00008 -0.00016 -0.00008 -3.12918 D63 -3.10545 0.00000 -0.00009 0.00007 -0.00002 -3.10547 D64 0.07676 0.00000 -0.00010 0.00008 -0.00002 0.07674 D65 0.07817 0.00000 -0.00007 0.00009 0.00002 0.07819 D66 -3.02280 0.00001 -0.00009 0.00011 0.00001 -3.02279 D67 -0.03452 0.00000 -0.00006 0.00002 -0.00003 -0.03455 D68 3.06446 -0.00000 -0.00004 0.00001 -0.00003 3.06443 D69 3.05089 0.00000 0.00009 -0.00002 0.00007 3.05097 D70 -0.03944 -0.00001 0.00020 -0.00016 0.00004 -0.03940 D71 0.06078 -0.00001 0.00011 -0.00026 -0.00015 0.06063 D72 3.13898 0.00000 0.00009 -0.00005 0.00004 3.13902 D73 -3.07040 -0.00001 0.00008 -0.00027 -0.00019 -3.07059 D74 0.00780 -0.00000 0.00006 -0.00006 0.00000 0.00780 D75 0.00586 -0.00001 -0.00004 -0.00020 -0.00024 0.00562 D76 3.13447 -0.00001 0.00025 -0.00012 0.00013 3.13460 D77 -3.12082 -0.00000 -0.00044 -0.00003 -0.00047 -3.12129 D78 0.00779 0.00000 -0.00015 0.00005 -0.00010 0.00769 D79 -2.99616 -0.00000 -0.00451 -0.00008 -0.00459 -3.00075 D80 0.14245 -0.00000 -0.00447 -0.00008 -0.00456 0.13789 D81 0.15912 -0.00001 -0.00481 -0.00017 -0.00498 0.15414 D82 -2.98546 -0.00001 -0.00478 -0.00017 -0.00495 -2.99041 D83 -3.14072 -0.00000 -0.00010 -0.00001 -0.00011 -3.14083 D84 0.01244 -0.00000 -0.00045 -0.00002 -0.00047 0.01197 D85 0.00386 -0.00000 -0.00013 -0.00001 -0.00014 0.00372 D86 -3.12616 -0.00000 -0.00048 -0.00002 -0.00049 -3.12666 D87 3.14080 0.00000 0.00011 0.00001 0.00013 3.14092 D88 0.00128 0.00000 0.00002 0.00002 0.00003 0.00131 D89 -0.00371 0.00000 0.00014 0.00001 0.00015 -0.00356 D90 3.13996 0.00000 0.00005 0.00001 0.00006 3.14002 D91 -0.00144 0.00000 0.00001 -0.00000 0.00001 -0.00143 D92 -3.13917 -0.00000 -0.00008 -0.00001 -0.00008 -3.13926 D93 3.12883 0.00000 0.00035 0.00001 0.00036 3.12919 D94 -0.00890 0.00000 0.00026 0.00001 0.00027 -0.00863 D95 -0.00117 -0.00000 0.00009 0.00000 0.00010 -0.00107 D96 -3.14102 -0.00000 0.00008 0.00000 0.00008 -3.14094 D97 3.13658 0.00000 0.00018 0.00001 0.00019 3.13677 D98 -0.00327 -0.00000 0.00016 0.00001 0.00017 -0.00310 D99 0.00131 0.00000 -0.00008 -0.00000 -0.00008 0.00123 D100 3.14133 0.00000 -0.00001 -0.00000 -0.00001 3.14132 D101 3.14116 0.00000 -0.00006 0.00000 -0.00006 3.14110 D102 -0.00201 0.00000 0.00001 -0.00000 0.00001 -0.00200 D103 0.00115 -0.00000 -0.00004 -0.00001 -0.00004 0.00110 D104 3.14064 -0.00000 0.00006 -0.00001 0.00005 3.14069 D105 -3.13886 -0.00000 -0.00011 -0.00000 -0.00011 -3.13897 D106 0.00063 0.00000 -0.00001 -0.00001 -0.00002 0.00061 Item Value Threshold Converged? Maximum Force 0.000056 0.000002 NO RMS Force 0.000010 0.000001 NO Maximum Displacement 0.017322 0.000006 NO RMS Displacement 0.002810 0.000004 NO Predicted change in Energy=-6.496805D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176528 5.339098 7.759848 2 9 0 -0.059296 7.405842 1.223410 3 9 0 2.939197 10.139966 4.858247 4 8 0 2.655323 5.911494 5.073767 5 1 0 1.706869 5.733933 5.008529 6 7 0 4.868418 6.184886 1.587490 7 7 0 4.827848 8.204296 2.607673 8 7 0 4.670201 7.210771 3.510232 9 7 0 1.845465 7.719775 8.777470 10 7 0 -0.025337 9.141607 16.003494 11 6 0 4.945971 7.537333 1.474347 12 6 0 4.686130 6.018786 2.884898 13 6 0 4.369297 7.502754 4.886656 14 6 0 2.857455 7.304599 5.166451 15 6 0 2.031047 8.089407 4.101602 16 6 0 1.298031 7.383861 3.144181 17 6 0 0.642193 8.096009 2.148910 18 6 0 0.651149 9.493174 2.113104 19 6 0 1.409906 10.187353 3.042374 20 6 0 2.095623 9.479048 3.993805 21 6 0 2.491198 7.836038 6.494847 22 6 0 2.158284 7.111179 7.621733 23 6 0 1.772160 5.495560 9.386188 24 6 0 1.637183 6.843581 9.764983 25 6 0 1.283239 7.313645 11.111133 26 6 0 1.222428 6.434998 12.201909 27 6 0 0.885147 6.901048 13.463759 28 6 0 0.605005 8.262244 13.647312 29 6 0 0.665724 9.150874 12.563669 30 6 0 1.003575 8.674383 11.307208 31 6 0 0.257652 8.747027 14.946761 32 1 0 5.101703 8.045565 0.532446 33 1 0 4.562510 5.084901 3.412287 34 1 0 1.270016 6.300931 3.119731 35 1 0 0.024570 9.991623 1.372366 36 1 0 2.487814 8.913970 6.615970 37 1 0 1.634921 4.617103 10.003397 38 1 0 1.447603 5.380833 12.079644 39 1 0 0.840841 6.219671 14.306717 40 1 0 0.447428 10.203178 12.712770 41 1 0 1.053143 9.351140 10.461096 42 1 0 4.660930 8.532716 5.079113 43 1 0 4.929905 6.829804 5.539468 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.210780 0.000000 3 F 5.661208 5.447791 0.000000 4 O 2.787814 4.942416 4.243467 0.000000 5 H 2.818906 4.499082 4.577591 0.967134 0.000000 6 N 6.786725 5.089760 5.482920 4.138438 4.679985 7 N 6.464036 5.141779 3.518367 4.007297 4.648367 8 N 5.270749 5.256971 3.659741 2.862254 3.634182 9 N 2.610131 7.796825 4.734330 4.200377 4.262358 10 N 9.341574 14.881697 11.575910 11.708053 11.640534 11 C 7.211765 5.013278 4.717162 4.565769 5.121960 12 C 5.524962 5.215701 4.891831 2.987782 3.669734 13 C 4.212467 5.748147 3.000147 2.346237 3.198766 14 C 3.324540 4.905635 2.853239 1.410741 1.953402 15 C 4.579097 3.622261 2.366863 2.465387 2.544772 16 C 5.124177 2.352058 3.636972 2.780901 2.522935 17 C 6.437186 1.350913 4.098109 4.168883 3.858803 18 C 7.174179 2.377655 3.631709 5.060699 4.861062 19 C 6.807925 3.633730 2.374525 4.894956 4.877182 20 C 5.597214 4.076389 1.376840 3.769221 3.899575 21 C 2.816728 5.871808 2.861336 2.397973 2.691312 22 C 1.777549 6.778128 4.173755 2.859794 2.988213 23 C 1.683145 8.581045 6.590503 4.421532 4.384630 24 C 2.564163 8.726548 6.052888 4.890082 4.884673 25 C 3.990980 9.978876 7.058957 6.348104 6.317969 26 C 4.673672 11.095620 8.402585 7.289557 7.243679 27 C 6.053260 12.287104 9.421493 8.631610 8.574864 28 C 6.758455 12.471089 9.285577 9.123349 9.068354 29 C 6.315764 11.496620 8.094474 8.399448 8.357010 30 C 5.008365 10.218702 6.890839 7.015527 6.986719 31 C 8.182163 13.792374 10.531337 10.548226 10.485581 32 H 8.253299 5.246197 5.270247 5.582350 6.074855 33 H 4.965764 5.615962 5.502693 2.661041 3.335254 34 H 4.824683 2.565917 4.532856 2.426725 2.019872 35 H 8.190045 2.591426 4.546253 6.104808 5.846344 36 H 3.766307 6.151579 2.190069 3.379544 3.647791 37 H 2.418291 9.366729 7.660008 5.197876 5.118710 38 H 4.381063 11.145816 8.776261 7.128989 7.084671 39 H 6.739508 13.167770 10.442480 9.414599 9.351056 40 H 7.154056 11.835846 8.240536 9.035913 8.995315 41 H 4.965403 9.505606 5.964173 6.589496 6.575868 42 H 4.853636 6.198131 2.365672 3.300499 4.069969 43 H 3.838408 6.622107 3.922264 2.496778 3.445402 6 7 8 9 10 6 N 0.000000 7 N 2.262838 0.000000 8 N 2.188302 1.351502 0.000000 9 N 7.949211 6.869917 5.998501 0.000000 10 N 15.508457 14.278654 13.485467 7.598482 0.000000 11 C 1.359385 1.320311 2.080268 7.936121 15.439679 12 C 1.320639 2.207576 1.346151 6.759079 14.284519 13 C 3.587533 2.428207 1.438868 4.642765 12.065768 14 C 4.255196 3.352499 2.457217 3.773056 11.363388 15 C 4.242480 3.172873 2.843740 4.694125 12.123980 16 C 4.075352 3.663409 3.396393 5.669785 13.046183 17 C 4.672105 4.212114 4.343005 6.747386 13.910010 18 C 5.385759 4.398934 4.828468 6.998936 13.911296 19 C 5.486141 3.975400 4.439420 6.258592 13.082207 20 C 4.932570 3.318344 3.465166 5.103045 12.200203 21 C 5.697336 4.550348 3.747925 2.375049 9.922290 22 C 6.679442 5.784658 4.819138 1.343121 8.896334 23 C 8.419126 7.913453 6.772551 2.307172 7.766170 24 C 8.817379 7.953551 6.961031 1.336518 6.853022 25 C 10.238525 9.255612 8.322007 2.434548 5.384144 26 C 11.225939 10.400905 9.382655 3.710203 4.830600 27 C 12.546916 11.623164 10.653416 4.853229 3.507042 28 C 12.958836 11.819873 10.972320 5.054540 2.592721 29 C 12.121726 10.832411 10.087842 4.216057 3.508568 30 C 10.752095 9.514618 8.739517 2.831896 4.830327 31 C 14.362933 13.169447 12.354144 6.452638 1.162954 32 H 2.151665 2.099229 3.122544 8.870719 16.335274 33 H 2.152540 3.232403 2.130847 6.565827 14.001561 34 H 3.912766 4.067330 3.541406 5.861251 13.256648 35 H 6.164446 5.271812 5.821125 7.956916 14.655883 36 H 6.196837 4.695300 4.160446 2.551626 9.720769 37 H 9.151008 8.818133 7.622417 3.342724 7.696022 38 H 11.064980 10.445871 9.336414 4.066116 5.631126 39 H 13.341714 12.518091 11.498277 5.816542 3.488127 40 H 12.627893 11.193596 10.558079 4.858846 3.489886 41 H 10.164762 8.788624 8.122734 2.474616 5.650238 42 H 4.212694 2.498747 2.051588 4.718640 11.902686 43 H 4.004727 3.239609 2.080957 4.559657 11.806553 11 12 13 14 15 11 C 0.000000 12 C 2.088817 0.000000 13 C 3.460866 2.511887 0.000000 14 C 4.248258 3.194191 1.550232 0.000000 15 C 3.962832 3.580127 2.535328 1.559736 0.000000 16 C 4.014893 3.661949 3.533133 2.554928 1.397054 17 C 4.391999 4.605427 4.662457 3.826129 2.396239 18 C 4.762228 5.380345 5.047671 4.356669 2.797999 19 C 4.688824 5.304281 4.400732 3.862301 2.430876 20 C 4.271113 4.462490 3.142056 2.585287 1.395311 21 C 5.596477 4.599115 2.494918 1.476891 2.450216 22 C 6.763369 5.479136 3.538723 2.560207 3.655741 23 C 8.765793 7.143651 5.569537 4.717697 5.892530 24 C 8.953436 7.570465 5.630012 4.779969 5.812151 25 C 10.311803 8.995959 6.950082 6.149593 7.091866 26 C 11.408790 9.948726 8.034663 7.275107 8.306980 27 C 12.674428 11.275556 9.277287 8.538043 9.506591 28 C 12.944132 11.726817 9.565345 8.826983 9.653189 29 C 11.995711 10.938567 8.681549 7.932922 8.636979 30 C 10.654601 9.568109 7.343317 6.559122 7.301963 31 C 14.316061 13.135572 10.938901 10.222232 11.008854 32 H 1.081541 3.132821 4.448618 5.201892 4.708474 33 H 3.149138 1.079611 2.838504 3.303236 3.988799 34 H 4.212912 3.435781 3.764564 2.777836 2.177586 35 H 5.500375 6.308829 6.117299 5.444300 3.884984 36 H 5.862930 5.209183 2.919253 2.197229 2.685254 37 H 9.603931 7.870681 6.479571 5.666858 6.858936 38 H 11.373714 9.769257 8.048473 7.313056 8.445468 39 H 13.537283 12.053404 10.140704 9.422753 10.443031 40 H 12.395393 11.491858 9.160863 8.435456 9.007114 41 H 9.960204 9.038914 6.744465 5.956269 6.556786 42 H 3.750516 3.336923 1.087617 2.183672 2.840482 43 H 4.126265 2.786381 1.092386 2.158616 3.472382 16 17 18 19 20 16 C 0.000000 17 C 1.388468 0.000000 18 C 2.435319 1.397653 0.000000 19 C 2.807570 2.400289 1.386052 0.000000 20 C 2.397462 2.725600 2.371443 1.370082 0.000000 21 C 3.585397 4.730071 5.033045 4.314793 3.018471 22 C 4.567588 5.763698 6.187919 5.567176 4.332735 23 C 6.538587 7.772860 8.374684 7.898615 6.711974 24 C 6.651462 7.782233 8.157442 7.511720 6.361002 25 C 7.967275 9.019117 9.279785 8.566161 7.483669 26 C 9.107606 10.205803 10.557593 9.900121 8.797822 27 C 10.339113 11.380367 11.645223 10.939855 9.888951 28 C 10.562557 11.499664 11.599796 10.808266 9.843411 29 C 9.604629 10.468071 10.456179 9.606412 8.694531 30 C 8.269653 9.183656 9.237217 8.411995 7.438139 31 C 11.926504 12.820167 12.861349 12.046437 11.130194 32 H 4.661216 4.743704 4.939786 4.951400 4.803374 33 H 4.001740 5.102134 6.034856 6.009223 5.072694 34 H 1.083567 2.135171 3.403925 3.889708 3.397949 35 H 3.400214 2.139587 1.090755 2.178622 3.379931 36 H 3.976197 4.902041 4.897409 3.943853 2.710881 37 H 7.403870 8.647616 9.327411 8.918193 7.743769 38 H 9.158438 10.326681 10.810994 10.236029 9.088238 39 H 11.232390 12.303349 12.626797 11.956244 10.888258 40 H 10.011492 10.773729 10.625372 9.718187 8.902879 41 H 7.580726 8.416453 8.358872 7.474220 6.552021 42 H 4.046347 4.992700 5.079176 4.177953 2.941809 43 H 4.385760 5.611028 6.094363 5.467998 4.176209 21 22 23 24 25 21 C 0.000000 22 C 1.380625 0.000000 23 C 3.788761 2.423348 0.000000 24 C 3.522514 2.221863 1.406721 0.000000 25 C 4.800225 3.603139 2.553412 1.469135 0.000000 26 C 6.011925 4.723458 3.018780 2.505507 1.401966 27 C 7.212444 5.982834 4.403269 3.774891 2.421479 28 C 7.409260 6.328130 5.212866 4.260337 2.791423 29 C 6.472384 5.550750 4.968089 3.754994 2.422106 30 C 5.106336 4.166496 3.792883 2.476238 1.402949 31 C 8.789396 7.742379 6.617079 5.690081 4.221190 32 H 6.512209 7.732709 9.796792 9.934154 11.270537 33 H 4.621825 5.254098 6.606224 7.211605 8.659859 34 H 3.903747 4.659779 6.337922 6.677474 8.055326 35 H 6.080346 7.204463 9.353608 9.107508 10.178379 36 H 1.084721 2.090504 4.457779 3.863466 4.921233 37 H 4.837838 3.488072 1.082344 2.239208 2.936341 38 H 6.189271 4.834473 2.715364 2.744672 2.168130 39 H 8.146266 6.871642 5.059971 4.653039 3.406501 40 H 6.960095 6.197269 5.914621 4.625133 3.407818 41 H 4.482708 3.781633 4.066683 2.667120 2.151018 42 H 2.682797 3.840432 6.010008 5.826972 7.019986 43 H 2.805806 3.478057 5.152554 5.356976 6.676506 26 27 28 29 30 26 C 0.000000 27 C 1.386804 0.000000 28 C 2.410234 1.401794 0.000000 29 C 2.795849 2.433111 1.402723 0.000000 30 C 2.421411 2.794540 2.409316 1.385597 0.000000 31 C 3.716245 2.449629 1.429767 2.451273 3.715914 32 H 12.402381 13.649473 13.866036 12.870507 11.544937 33 H 9.499283 10.856035 11.424233 10.745459 9.374444 34 H 9.083292 10.368566 10.729350 9.883082 8.528719 35 H 11.461389 12.509757 12.409752 11.241139 10.069492 36 H 6.240931 7.315231 7.308179 6.225051 4.926264 37 H 2.882420 4.213392 5.256035 5.296170 4.308137 38 H 1.084858 2.131475 3.386752 3.880570 3.411934 39 H 2.149929 1.084812 2.159292 3.414797 3.879324 40 H 3.880823 3.414623 2.159959 1.085002 2.149911 41 H 3.400436 3.879066 3.396835 2.147327 1.084602 42 H 8.182783 9.339227 9.483550 8.506607 7.223952 43 H 7.634748 8.897164 9.300203 8.538735 7.217019 31 32 33 34 35 31 C 0.000000 32 H 15.222659 0.000000 33 H 12.844729 4.165302 0.000000 34 H 12.119690 4.941621 3.522051 0.000000 35 H 13.633324 5.501807 6.987853 4.269148 0.000000 36 H 8.625750 6.678010 5.406452 4.531522 5.892732 37 H 6.587107 10.652316 7.227195 7.096005 10.294338 38 H 4.579039 12.401251 9.214842 9.008782 11.744369 39 H 2.671571 14.533389 11.568368 11.195510 13.497828 40 H 2.673407 13.216576 11.385502 10.388964 11.350257 41 H 4.595535 10.801549 8.955567 7.952763 9.169144 42 H 10.807648 4.593885 3.830851 4.507587 6.112628 43 H 10.677211 5.155372 2.775710 4.419234 7.171063 36 37 38 39 40 36 H 0.000000 37 H 5.537613 0.000000 38 H 6.589145 2.220174 0.000000 39 H 8.313805 4.660188 2.455945 0.000000 40 H 6.557149 6.321003 4.965503 4.308570 0.000000 41 H 4.127274 4.791561 4.305651 4.963867 2.482518 42 H 2.688814 6.981212 8.322696 10.251436 8.877880 43 H 3.386209 5.973243 7.549824 9.693161 9.106509 41 42 43 41 H 0.000000 42 H 6.530826 0.000000 43 H 6.753432 1.784427 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3402640 0.0577668 0.0549207 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.0310374027 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2814.9862698542 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.00D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-19779.chk" B after Tr= 0.003868 -0.002186 0.001143 Rot= 1.000000 0.000036 -0.000016 -0.000149 Ang= 0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1978. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 3320 2718. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1978. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 3256 2754. Error on total polarization charges = 0.01016 SCF Done: E(RAPFD) = -1753.59186261 A.U. after 8 cycles NFock= 8 Conv=0.46D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000006264 0.000040474 0.000024366 2 9 0.000010488 0.000000449 0.000000025 3 9 -0.000040931 -0.000051487 -0.000043388 4 8 0.000009483 0.000024070 0.000039932 5 1 -0.000013846 0.000001694 -0.000025759 6 7 0.000026018 0.000012313 -0.000033680 7 7 0.000028641 -0.000016437 -0.000014982 8 7 0.000036605 -0.000014882 0.000002519 9 7 0.000001613 0.000012518 0.000001085 10 7 0.000018342 -0.000001255 -0.000007853 11 6 -0.000037778 0.000019886 -0.000016051 12 6 -0.000031886 0.000008455 0.000051165 13 6 -0.000034184 0.000006342 0.000006703 14 6 -0.000054220 -0.000002212 0.000012968 15 6 -0.000001174 -0.000033317 -0.000004412 16 6 0.000022137 0.000003919 0.000026203 17 6 -0.000014349 0.000032797 -0.000012387 18 6 0.000006637 -0.000043164 -0.000000673 19 6 -0.000029152 0.000023853 -0.000017429 20 6 0.000083275 0.000044754 0.000072581 21 6 0.000024420 -0.000041336 -0.000041413 22 6 0.000001456 -0.000034696 -0.000014866 23 6 0.000005035 -0.000013914 -0.000034829 24 6 -0.000013103 0.000004555 0.000039816 25 6 0.000002654 0.000018597 -0.000014326 26 6 -0.000003893 -0.000005022 -0.000007151 27 6 -0.000002018 0.000017712 0.000004394 28 6 0.000020805 -0.000014611 -0.000024316 29 6 -0.000002295 0.000001021 0.000018347 30 6 0.000007120 -0.000018027 -0.000012500 31 6 -0.000037681 0.000005495 0.000023143 32 1 0.000003426 -0.000002722 -0.000007380 33 1 0.000006048 -0.000003826 0.000003889 34 1 -0.000010716 -0.000006995 -0.000010784 35 1 -0.000006817 0.000011029 0.000000433 36 1 0.000005767 0.000009350 0.000013374 37 1 0.000003445 -0.000003485 0.000000088 38 1 -0.000000740 -0.000004687 -0.000002475 39 1 -0.000000490 -0.000003120 0.000001525 40 1 0.000001232 0.000000642 -0.000000522 41 1 -0.000000569 0.000004061 0.000001197 42 1 0.000005903 0.000009147 0.000004784 43 1 0.000011557 0.000002062 -0.000001362 ------------------------------------------------------------------- Cartesian Forces: Max 0.000083275 RMS 0.000022249 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000077808 RMS 0.000011853 Search for a local minimum. Step number 20 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 DE= -8.12D-08 DEPred=-6.50D-08 R= 1.25D+00 Trust test= 1.25D+00 RLast= 9.67D-03 DXMaxT set to 3.93D-01 ITU= 0 0 0 0 0 0 0 0 0 0 1 0 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00027 0.00301 0.00508 0.00866 0.01067 Eigenvalues --- 0.01304 0.01540 0.01567 0.01776 0.01796 Eigenvalues --- 0.01821 0.01854 0.02018 0.02046 0.02058 Eigenvalues --- 0.02063 0.02123 0.02127 0.02133 0.02165 Eigenvalues --- 0.02166 0.02186 0.02195 0.02200 0.02230 Eigenvalues --- 0.02242 0.02303 0.02387 0.02482 0.02507 Eigenvalues --- 0.02519 0.02556 0.03400 0.04012 0.05464 Eigenvalues --- 0.05529 0.06052 0.06347 0.07086 0.07772 Eigenvalues --- 0.08014 0.08461 0.09290 0.11917 0.12945 Eigenvalues --- 0.15707 0.15780 0.15872 0.15975 0.16000 Eigenvalues --- 0.16003 0.16006 0.16016 0.16057 0.16091 Eigenvalues --- 0.16410 0.17303 0.20233 0.22036 0.22572 Eigenvalues --- 0.22948 0.23122 0.23446 0.23703 0.23831 Eigenvalues --- 0.24032 0.24315 0.24892 0.25011 0.25026 Eigenvalues --- 0.25144 0.25188 0.25687 0.25900 0.26872 Eigenvalues --- 0.28235 0.29485 0.32947 0.33638 0.34255 Eigenvalues --- 0.34423 0.34917 0.35037 0.35258 0.35294 Eigenvalues --- 0.35310 0.35382 0.35433 0.35642 0.35732 Eigenvalues --- 0.35908 0.35999 0.36404 0.38447 0.40509 Eigenvalues --- 0.40822 0.41252 0.41623 0.42328 0.42888 Eigenvalues --- 0.43699 0.44337 0.44666 0.45364 0.45829 Eigenvalues --- 0.46416 0.46591 0.46765 0.48089 0.48611 Eigenvalues --- 0.49818 0.51235 0.51538 0.52235 0.53830 Eigenvalues --- 0.54468 0.54782 0.56003 0.57058 0.59978 Eigenvalues --- 0.65686 0.77651 1.27140 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-1.90441218D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. 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: 2.73320 -1.73903 0.00583 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00502562 RMS(Int)= 0.00001067 Iteration 2 RMS(Cart)= 0.00001766 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35908 -0.00004 0.00014 -0.00004 0.00010 3.35918 R2 3.18068 -0.00002 -0.00007 -0.00004 -0.00010 3.18058 R3 2.55286 -0.00000 -0.00000 -0.00000 -0.00001 2.55285 R4 2.60185 -0.00008 0.00014 -0.00006 0.00008 2.60193 R5 1.82762 0.00001 -0.00005 0.00000 -0.00005 1.82756 R6 2.66591 -0.00003 0.00017 -0.00001 0.00015 2.66607 R7 2.56886 -0.00000 0.00002 0.00001 0.00002 2.56889 R8 2.49565 0.00005 0.00000 0.00003 0.00003 2.49568 R9 2.55397 0.00002 0.00000 0.00001 0.00002 2.55398 R10 2.49503 -0.00000 -0.00000 -0.00000 -0.00001 2.49502 R11 2.54386 -0.00002 -0.00002 -0.00002 -0.00003 2.54382 R12 2.71907 0.00002 0.00002 0.00001 0.00003 2.71910 R13 2.53813 0.00001 -0.00008 0.00002 -0.00006 2.53807 R14 2.52565 0.00001 0.00005 0.00001 0.00006 2.52572 R15 2.19766 -0.00001 0.00001 -0.00000 0.00001 2.19768 R16 2.04382 0.00001 -0.00000 0.00000 0.00000 2.04382 R17 2.04017 0.00000 -0.00001 0.00000 -0.00001 2.04016 R18 2.92951 0.00002 -0.00007 0.00000 -0.00007 2.92944 R19 2.05530 0.00001 -0.00002 0.00001 -0.00001 2.05529 R20 2.06431 0.00000 -0.00001 0.00000 -0.00001 2.06430 R21 2.94747 -0.00003 -0.00006 -0.00006 -0.00012 2.94736 R22 2.79092 -0.00004 0.00004 -0.00004 0.00001 2.79093 R23 2.64005 -0.00001 -0.00001 -0.00001 -0.00002 2.64003 R24 2.63676 0.00000 0.00002 0.00002 0.00004 2.63679 R25 2.62382 0.00001 -0.00001 0.00001 0.00000 2.62382 R26 2.04765 0.00001 -0.00000 0.00001 0.00001 2.04765 R27 2.64118 -0.00002 0.00006 -0.00002 0.00004 2.64122 R28 2.61926 0.00001 0.00001 0.00002 0.00002 2.61928 R29 2.06123 0.00001 -0.00001 0.00001 -0.00000 2.06123 R30 2.58908 0.00003 -0.00008 0.00002 -0.00006 2.58902 R31 2.60900 -0.00001 0.00000 0.00000 0.00000 2.60901 R32 2.04983 0.00001 -0.00000 0.00001 0.00001 2.04983 R33 2.65832 0.00002 0.00000 0.00001 0.00002 2.65833 R34 2.04533 0.00000 -0.00003 0.00001 -0.00002 2.04531 R35 2.77626 -0.00002 0.00006 -0.00002 0.00004 2.77631 R36 2.64933 -0.00000 0.00003 0.00000 0.00003 2.64936 R37 2.65119 -0.00001 0.00004 -0.00001 0.00002 2.65122 R38 2.62068 0.00001 0.00000 0.00001 0.00001 2.62069 R39 2.05008 0.00000 -0.00003 0.00000 -0.00003 2.05006 R40 2.64901 -0.00001 0.00000 -0.00001 -0.00001 2.64900 R41 2.05000 0.00000 -0.00002 0.00000 -0.00001 2.04998 R42 2.65076 -0.00001 0.00001 -0.00000 0.00000 2.65077 R43 2.70187 0.00002 -0.00004 0.00001 -0.00003 2.70184 R44 2.61840 0.00001 -0.00002 0.00001 -0.00001 2.61839 R45 2.05036 0.00000 -0.00001 -0.00000 -0.00001 2.05034 R46 2.04960 0.00000 -0.00002 0.00000 -0.00001 2.04959 A1 1.55073 0.00001 -0.00005 0.00003 -0.00002 1.55071 A2 1.90312 -0.00000 0.00003 -0.00001 0.00002 1.90314 A3 1.78725 0.00001 0.00001 0.00001 0.00002 1.78727 A4 1.78475 0.00002 0.00003 0.00001 0.00004 1.78479 A5 1.91700 -0.00001 -0.00002 0.00000 -0.00002 1.91699 A6 2.11070 0.00002 0.00001 0.00001 0.00002 2.11072 A7 2.24790 -0.00001 0.00007 -0.00004 0.00002 2.24792 A8 1.95522 -0.00000 0.00008 0.00001 0.00010 1.95532 A9 2.01090 -0.00002 -0.00003 -0.00001 -0.00005 2.01085 A10 2.15103 0.00000 0.00002 -0.00001 0.00002 2.15104 A11 2.12123 0.00001 0.00001 0.00002 0.00003 2.12126 A12 1.92477 -0.00000 0.00001 -0.00001 0.00000 1.92477 A13 2.21994 0.00000 0.00006 0.00001 0.00007 2.22001 A14 2.13847 0.00000 -0.00007 -0.00000 -0.00007 2.13840 A15 1.92907 0.00001 -0.00000 -0.00001 -0.00002 1.92906 A16 1.88112 0.00000 -0.00004 -0.00001 -0.00005 1.88107 A17 1.91701 -0.00001 0.00005 0.00000 0.00005 1.91706 A18 1.92902 -0.00000 0.00008 0.00000 0.00008 1.92910 A19 1.89008 0.00001 -0.00006 0.00004 -0.00001 1.89006 A20 1.91774 -0.00000 -0.00003 -0.00002 -0.00005 1.91769 A21 1.82771 0.00002 -0.00013 0.00004 -0.00009 1.82763 A22 1.95639 -0.00000 0.00001 0.00001 0.00002 1.95641 A23 1.95940 -0.00000 -0.00004 0.00002 -0.00003 1.95937 A24 1.90623 -0.00001 0.00013 -0.00003 0.00010 1.90634 A25 1.93713 -0.00001 0.00013 -0.00004 0.00009 1.93722 A26 1.87718 0.00001 -0.00009 -0.00000 -0.00009 1.87709 A27 2.08491 0.00003 0.00005 0.00005 0.00010 2.08501 A28 2.12862 -0.00003 0.00003 -0.00005 -0.00002 2.12860 A29 2.06498 0.00001 -0.00008 0.00000 -0.00007 2.06490 A30 2.07151 -0.00000 0.00007 0.00000 0.00007 2.07158 A31 2.13383 0.00002 -0.00007 0.00006 -0.00002 2.13381 A32 2.07626 -0.00001 0.00001 -0.00006 -0.00005 2.07621 A33 2.06499 -0.00001 0.00000 -0.00001 -0.00001 2.06498 A34 2.09034 0.00000 0.00005 0.00002 0.00007 2.09041 A35 2.12711 0.00001 -0.00005 -0.00001 -0.00006 2.12705 A36 2.07944 0.00001 -0.00000 0.00002 0.00002 2.07946 A37 2.06069 0.00000 -0.00007 -0.00000 -0.00007 2.06062 A38 2.14230 -0.00001 0.00007 -0.00002 0.00005 2.14235 A39 2.07218 -0.00001 -0.00001 -0.00003 -0.00003 2.07215 A40 2.04646 -0.00002 -0.00004 -0.00003 -0.00007 2.04639 A41 2.08803 0.00003 -0.00003 0.00003 0.00000 2.08804 A42 2.14762 -0.00001 0.00006 0.00000 0.00006 2.14769 A43 2.22059 0.00002 -0.00006 0.00010 0.00004 2.22063 A44 2.04743 -0.00000 -0.00004 -0.00002 -0.00006 2.04738 A45 2.01512 -0.00002 0.00010 -0.00008 0.00002 2.01514 A46 1.96845 0.00000 -0.00003 -0.00002 -0.00005 1.96840 A47 2.19488 0.00001 -0.00006 0.00005 -0.00001 2.19487 A48 2.11835 -0.00001 0.00011 -0.00005 0.00007 2.11842 A49 1.95230 0.00000 0.00011 0.00000 0.00011 1.95241 A50 2.10136 -0.00000 -0.00018 0.00001 -0.00018 2.10119 A51 2.22943 0.00000 0.00008 -0.00000 0.00007 2.22950 A52 1.99798 -0.00001 -0.00012 -0.00002 -0.00014 1.99784 A53 2.09995 -0.00000 -0.00003 0.00001 -0.00003 2.09992 A54 2.18518 0.00002 0.00016 0.00001 0.00017 2.18535 A55 2.12096 -0.00001 0.00015 -0.00002 0.00013 2.12109 A56 2.07878 0.00001 -0.00006 0.00001 -0.00005 2.07873 A57 2.08344 0.00000 -0.00009 0.00001 -0.00008 2.08336 A58 2.10350 -0.00000 0.00003 -0.00001 0.00003 2.10353 A59 2.10866 -0.00000 0.00016 -0.00001 0.00015 2.10882 A60 2.07097 0.00000 -0.00019 0.00001 -0.00018 2.07079 A61 2.08757 0.00000 0.00002 -0.00000 0.00002 2.08759 A62 2.10121 -0.00000 -0.00003 -0.00000 -0.00003 2.10118 A63 2.09440 0.00000 0.00000 0.00000 0.00001 2.09441 A64 2.10058 0.00000 -0.00003 0.00001 -0.00003 2.10056 A65 2.09071 0.00000 0.00001 0.00000 0.00001 2.09072 A66 2.09189 -0.00000 0.00002 -0.00001 0.00002 2.09191 A67 2.08659 -0.00000 -0.00000 -0.00000 -0.00001 2.08659 A68 2.09387 0.00000 0.00002 0.00001 0.00003 2.09389 A69 2.10272 -0.00000 -0.00002 -0.00000 -0.00002 2.10270 A70 2.10468 -0.00000 0.00007 -0.00000 0.00006 2.10474 A71 2.07951 0.00001 -0.00003 0.00001 -0.00001 2.07950 A72 2.09899 -0.00000 -0.00004 -0.00001 -0.00005 2.09894 A73 3.14191 0.00000 0.00000 0.00002 0.00002 3.14193 A74 3.14113 0.00003 -0.00001 0.00017 0.00016 3.14128 D1 -0.00847 0.00000 -0.00037 0.00042 0.00005 -0.00843 D2 3.07460 0.00000 -0.00005 0.00027 0.00021 3.07481 D3 0.00161 -0.00000 0.00042 -0.00040 0.00003 0.00164 D4 3.12974 0.00000 0.00079 -0.00009 0.00070 3.13043 D5 -2.88702 0.00001 -0.00014 0.00084 0.00070 -2.88632 D6 -0.82244 0.00001 -0.00005 0.00084 0.00078 -0.82165 D7 1.29279 0.00002 -0.00019 0.00085 0.00066 1.29345 D8 0.00306 0.00002 0.00010 -0.00010 -0.00001 0.00305 D9 3.13554 -0.00000 0.00001 -0.00001 -0.00001 3.13554 D10 -0.01044 -0.00001 0.00001 0.00004 0.00005 -0.01038 D11 3.13054 -0.00000 -0.00007 0.00006 -0.00001 3.13053 D12 -0.01165 0.00001 0.00016 -0.00008 0.00007 -0.01158 D13 -3.03230 0.00002 -0.00033 0.00017 -0.00016 -3.03247 D14 0.00531 -0.00002 -0.00016 0.00012 -0.00004 0.00527 D15 -3.12734 0.00000 -0.00007 0.00003 -0.00004 -3.12739 D16 0.01464 -0.00000 -0.00011 0.00003 -0.00009 0.01456 D17 -3.12637 -0.00001 -0.00003 0.00001 -0.00002 -3.12640 D18 3.02307 -0.00000 0.00042 -0.00025 0.00017 3.02324 D19 -0.11795 -0.00001 0.00050 -0.00027 0.00024 -0.11771 D20 1.75609 -0.00001 0.00022 -0.00016 0.00007 1.75616 D21 -0.35366 -0.00001 0.00015 -0.00015 0.00001 -0.35365 D22 -2.44262 0.00000 0.00018 -0.00011 0.00007 -2.44255 D23 -1.23937 0.00000 -0.00036 0.00014 -0.00022 -1.23959 D24 2.93406 0.00000 -0.00043 0.00015 -0.00028 2.93379 D25 0.84510 0.00001 -0.00040 0.00019 -0.00021 0.84489 D26 0.01322 -0.00000 0.00020 -0.00031 -0.00011 0.01310 D27 -3.07276 -0.00000 -0.00009 -0.00018 -0.00027 -3.07302 D28 -0.01219 0.00000 0.00013 0.00000 0.00014 -0.01205 D29 3.14135 0.00000 -0.00048 0.00010 -0.00037 3.14097 D30 1.20690 -0.00000 -0.00003 -0.00000 -0.00004 1.20687 D31 -0.89144 -0.00001 -0.00004 -0.00003 -0.00007 -0.89151 D32 -2.95818 -0.00000 -0.00009 0.00002 -0.00007 -2.95825 D33 -2.99528 0.00000 -0.00004 -0.00002 -0.00006 -2.99534 D34 1.18956 -0.00000 -0.00005 -0.00004 -0.00009 1.18947 D35 -0.87718 0.00000 -0.00010 0.00000 -0.00009 -0.87727 D36 -0.89376 0.00000 -0.00006 -0.00002 -0.00008 -0.89384 D37 -2.99210 -0.00000 -0.00007 -0.00004 -0.00011 -2.99221 D38 1.22435 0.00000 -0.00012 0.00000 -0.00012 1.22423 D39 -0.08528 -0.00001 0.00019 -0.00002 0.00018 -0.08510 D40 -3.12128 -0.00001 0.00017 -0.00005 0.00012 -3.12116 D41 1.93215 0.00001 0.00012 0.00003 0.00015 1.93230 D42 -1.10385 0.00001 0.00010 -0.00001 0.00009 -1.10376 D43 -2.24721 -0.00001 0.00030 -0.00004 0.00026 -2.24695 D44 0.99997 -0.00001 0.00028 -0.00007 0.00020 1.00018 D45 0.14944 -0.00000 -0.00014 -0.00011 -0.00025 0.14920 D46 -3.00269 -0.00000 -0.00007 -0.00016 -0.00023 -3.00291 D47 -1.88942 -0.00001 -0.00003 -0.00015 -0.00018 -1.88960 D48 1.24163 -0.00001 0.00004 -0.00020 -0.00016 1.24148 D49 2.30954 0.00000 -0.00021 -0.00009 -0.00030 2.30924 D50 -0.84259 0.00000 -0.00014 -0.00014 -0.00028 -0.84287 D51 -3.06582 -0.00000 -0.00001 -0.00009 -0.00010 -3.06592 D52 0.01457 -0.00000 0.00013 -0.00007 0.00006 0.01463 D53 -0.02598 -0.00000 0.00002 -0.00006 -0.00004 -0.02602 D54 3.05442 -0.00000 0.00016 -0.00004 0.00012 3.05454 D55 0.01595 0.00000 -0.00007 0.00019 0.00011 0.01607 D56 3.10746 0.00001 -0.00002 0.00018 0.00016 3.10762 D57 -3.02121 0.00000 -0.00011 0.00015 0.00004 -3.02116 D58 0.07030 0.00001 -0.00005 0.00014 0.00009 0.07039 D59 3.13634 -0.00000 0.00005 -0.00008 -0.00004 3.13630 D60 -0.04673 -0.00000 -0.00001 -0.00004 -0.00005 -0.04678 D61 0.05389 -0.00000 -0.00008 -0.00011 -0.00020 0.05370 D62 -3.12918 -0.00000 -0.00014 -0.00006 -0.00021 -3.12938 D63 -3.10547 0.00000 -0.00003 0.00011 0.00008 -3.10538 D64 0.07674 0.00001 -0.00004 0.00014 0.00010 0.07684 D65 0.07819 0.00000 0.00003 0.00007 0.00010 0.07828 D66 -3.02279 0.00001 0.00002 0.00009 0.00012 -3.02267 D67 -0.03455 0.00000 -0.00006 0.00001 -0.00005 -0.03461 D68 3.06443 0.00000 -0.00006 -0.00002 -0.00008 3.06435 D69 3.05097 -0.00000 0.00013 -0.00012 0.00000 3.05097 D70 -0.03940 -0.00001 0.00007 -0.00011 -0.00004 -0.03944 D71 0.06063 -0.00000 -0.00026 0.00014 -0.00012 0.06051 D72 3.13902 0.00000 0.00007 -0.00001 0.00006 3.13907 D73 -3.07059 -0.00000 -0.00033 0.00019 -0.00014 -3.07073 D74 0.00780 0.00000 0.00000 0.00004 0.00004 0.00783 D75 0.00562 -0.00000 -0.00042 0.00032 -0.00010 0.00552 D76 3.13460 0.00000 0.00022 0.00022 0.00044 3.13504 D77 -3.12129 -0.00000 -0.00082 -0.00001 -0.00083 -3.12212 D78 0.00769 -0.00000 -0.00018 -0.00011 -0.00029 0.00740 D79 -3.00075 -0.00000 -0.00791 -0.00012 -0.00803 -3.00878 D80 0.13789 -0.00000 -0.00787 -0.00010 -0.00797 0.12992 D81 0.15414 -0.00001 -0.00859 -0.00001 -0.00860 0.14555 D82 -2.99041 -0.00000 -0.00854 0.00001 -0.00854 -2.99894 D83 -3.14083 0.00000 -0.00019 0.00002 -0.00017 -3.14100 D84 0.01197 -0.00000 -0.00081 0.00003 -0.00078 0.01119 D85 0.00372 -0.00000 -0.00024 0.00000 -0.00023 0.00349 D86 -3.12666 -0.00000 -0.00085 0.00001 -0.00084 -3.12750 D87 3.14092 -0.00000 0.00022 -0.00002 0.00020 3.14112 D88 0.00131 -0.00000 0.00006 -0.00001 0.00004 0.00136 D89 -0.00356 0.00000 0.00026 -0.00001 0.00026 -0.00330 D90 3.14002 0.00000 0.00010 -0.00000 0.00010 3.14012 D91 -0.00143 0.00000 0.00002 0.00001 0.00003 -0.00140 D92 -3.13926 -0.00000 -0.00014 -0.00000 -0.00014 -3.13940 D93 3.12919 0.00000 0.00063 -0.00000 0.00063 3.12982 D94 -0.00863 0.00000 0.00047 -0.00001 0.00045 -0.00818 D95 -0.00107 -0.00000 0.00017 -0.00002 0.00015 -0.00092 D96 -3.14094 -0.00000 0.00014 -0.00002 0.00012 -3.14082 D97 3.13677 0.00000 0.00033 -0.00001 0.00032 3.13709 D98 -0.00310 -0.00000 0.00030 -0.00001 0.00029 -0.00280 D99 0.00123 0.00000 -0.00014 0.00001 -0.00013 0.00110 D100 3.14132 0.00000 -0.00002 0.00001 -0.00001 3.14131 D101 3.14110 0.00000 -0.00011 0.00001 -0.00010 3.14100 D102 -0.00200 0.00000 0.00001 0.00001 0.00002 -0.00198 D103 0.00110 -0.00000 -0.00008 0.00000 -0.00007 0.00103 D104 3.14069 -0.00000 0.00009 -0.00001 0.00008 3.14077 D105 -3.13897 -0.00000 -0.00020 0.00000 -0.00020 -3.13917 D106 0.00061 0.00000 -0.00004 -0.00001 -0.00004 0.00057 Item Value Threshold Converged? Maximum Force 0.000078 0.000002 NO RMS Force 0.000012 0.000001 NO Maximum Displacement 0.031013 0.000006 NO RMS Displacement 0.005026 0.000004 NO Predicted change in Energy=-9.522818D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.178732 5.339155 7.760133 2 9 0 -0.059942 7.401786 1.224095 3 9 0 2.936356 10.140265 4.857505 4 8 0 2.657562 5.911527 5.074106 5 1 0 1.709404 5.732742 5.008328 6 7 0 4.870279 6.186678 1.587716 7 7 0 4.827046 8.206327 2.607258 8 7 0 4.670600 7.212889 3.510134 9 7 0 1.845116 7.719635 8.777329 10 7 0 -0.024491 9.142210 16.003464 11 6 0 4.946081 7.539198 1.474129 12 6 0 4.688165 6.020745 2.885186 13 6 0 4.369440 7.504915 4.886511 14 6 0 2.857895 7.304996 5.166449 15 6 0 2.030360 8.088479 4.101591 16 6 0 1.297915 7.381914 3.144504 17 6 0 0.640928 8.093032 2.149255 18 6 0 0.648172 9.490222 2.113227 19 6 0 1.406409 10.185504 3.042115 20 6 0 2.093253 9.478189 3.993426 21 6 0 2.490960 7.836248 6.494736 22 6 0 2.158745 7.111247 7.621739 23 6 0 1.773853 5.495493 9.386303 24 6 0 1.637380 6.843407 9.764973 25 6 0 1.283165 7.313458 11.111081 26 6 0 1.213582 6.433431 12.200236 27 6 0 0.876409 6.899666 13.462054 28 6 0 0.605179 8.262439 13.647264 29 6 0 0.674498 9.152420 12.565243 30 6 0 1.012130 8.675716 11.308810 31 6 0 0.258120 8.747415 14.946702 32 1 0 5.101186 8.047336 0.532072 33 1 0 4.565728 5.086905 3.412921 34 1 0 1.271060 6.298943 3.120355 35 1 0 0.020687 9.987725 1.372620 36 1 0 2.486393 8.914206 6.615623 37 1 0 1.638020 4.616916 10.003635 38 1 0 1.431192 5.377830 12.076803 39 1 0 0.825198 6.217145 14.303684 40 1 0 0.463078 10.205946 12.715562 41 1 0 1.068356 9.353557 10.463993 42 1 0 4.659899 8.535270 5.078608 43 1 0 4.930897 6.832874 5.539522 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.210125 0.000000 3 F 5.661264 5.447819 0.000000 4 O 2.787765 4.942497 4.243450 0.000000 5 H 2.819151 4.498523 4.577600 0.967105 0.000000 6 N 6.786859 5.090755 5.482921 4.138447 4.679506 7 N 6.464237 5.142283 3.518300 4.007257 4.647951 8 N 5.270937 5.257345 3.659582 2.862145 3.633745 9 N 2.610109 7.796256 4.734478 4.200379 4.262807 10 N 9.341837 14.881534 11.575627 11.708184 11.641472 11 C 7.211953 5.014146 4.717179 4.565793 5.121516 12 C 5.525118 5.216418 4.891761 2.987750 3.669291 13 C 4.212769 5.748334 2.999940 2.346190 3.198629 14 C 3.324604 4.905638 2.853130 1.410822 1.953463 15 C 4.578835 3.622277 2.366867 2.465418 2.544539 16 C 5.123742 2.352050 3.636944 2.781014 2.522485 17 C 6.436664 1.350910 4.098142 4.168996 3.858356 18 C 7.173669 2.377719 3.631721 5.060781 4.860708 19 C 6.807590 3.633795 2.374537 4.895023 4.876976 20 C 5.597053 4.076382 1.376880 3.769270 3.899454 21 C 2.816770 5.871585 2.861363 2.398019 2.691649 22 C 1.777600 6.777671 4.173802 2.859822 2.988662 23 C 1.683091 8.580116 6.590549 4.421433 4.384872 24 C 2.564219 8.725782 6.053086 4.890133 4.885123 25 C 3.991085 9.978187 7.059114 6.348184 6.318539 26 C 4.673699 11.092125 8.403825 7.289663 7.242951 27 C 6.053357 12.283993 9.422480 8.631720 8.574443 28 C 6.758695 12.470694 9.285499 9.123491 9.069172 29 C 6.316074 11.498946 8.093274 8.399587 8.358959 30 C 5.008663 10.221238 6.889622 7.015677 6.988802 31 C 8.182406 13.792093 10.531139 10.548352 10.486456 32 H 8.253475 5.247177 5.270314 5.582387 6.074405 33 H 4.965847 5.616623 5.502556 2.660947 3.334819 34 H 4.824169 2.565858 4.532842 2.426854 2.019201 35 H 8.189425 2.591455 4.546297 6.104874 5.845940 36 H 3.766371 6.151407 2.190130 3.379594 3.648126 37 H 2.418119 9.365836 7.660007 5.197667 5.118911 38 H 4.381090 11.140069 8.778644 7.129277 7.082846 39 H 6.739508 13.162921 10.444049 9.414673 9.349872 40 H 7.154397 11.840214 8.238355 9.036019 8.998019 41 H 4.965805 9.510950 5.961631 6.589691 6.579173 42 H 4.854061 6.198302 2.365480 3.300515 4.069953 43 H 3.838844 6.622314 3.922012 2.496707 3.445355 6 7 8 9 10 6 N 0.000000 7 N 2.262812 0.000000 8 N 2.188303 1.351510 0.000000 9 N 7.949346 6.870120 5.998624 0.000000 10 N 15.508312 14.278362 13.485157 7.598433 0.000000 11 C 1.359396 1.320308 2.080308 7.936326 15.439489 12 C 1.320655 2.207556 1.346134 6.759179 14.284323 13 C 3.587567 2.428245 1.438886 4.642928 12.065405 14 C 4.255309 3.352523 2.457186 3.773076 11.363292 15 C 4.242824 3.173070 2.843826 4.693920 12.123833 16 C 4.076023 3.663749 3.396654 5.669409 13.046082 17 C 4.673000 4.212623 4.343374 6.746915 13.909804 18 C 5.386627 4.399482 4.828822 6.998422 13.910868 19 C 5.486736 3.975801 4.439642 6.258247 13.081763 20 C 4.932885 3.318542 3.465238 5.102922 12.199948 21 C 5.697463 4.550465 3.747967 2.375068 9.922144 22 C 6.679572 5.784812 4.819237 1.343089 8.896327 23 C 8.419237 7.913663 6.772736 2.307105 7.766557 24 C 8.817622 7.953892 6.961318 1.336551 6.853108 25 C 10.238726 9.255879 8.322213 2.434577 5.384209 26 C 11.227551 10.403149 9.384903 3.710721 4.830616 27 C 12.548277 11.625037 10.655266 4.853595 3.507049 28 C 12.958879 11.819857 10.972265 5.054537 2.592713 29 C 12.120491 10.830522 10.085912 4.215627 3.508568 30 C 10.750828 9.512671 8.737483 2.831317 4.830318 31 C 14.362865 13.169272 12.353941 6.452601 1.162961 32 H 2.151685 2.099245 3.122588 8.870943 16.335093 33 H 2.152586 3.232364 2.130788 6.565811 14.001336 34 H 3.913562 4.067729 3.541764 5.860824 13.256588 35 H 6.165449 5.272456 5.821543 7.956286 14.655324 36 H 6.196949 4.695395 4.160445 2.551707 9.720498 37 H 9.150920 8.818171 7.622412 3.342690 7.696764 38 H 11.068085 10.450096 9.340719 4.067175 5.631007 39 H 13.343892 12.521102 11.501276 5.817070 3.488156 40 H 12.625644 11.190196 10.554693 4.858133 3.489922 41 H 10.162285 8.784769 8.118792 2.473438 5.650197 42 H 4.212656 2.498742 2.051565 4.718983 11.902284 43 H 4.004749 3.239650 2.081006 4.559800 11.806057 11 12 13 14 15 11 C 0.000000 12 C 2.088852 0.000000 13 C 3.460931 2.511902 0.000000 14 C 4.248364 3.194268 1.550194 0.000000 15 C 3.963168 3.580376 2.535338 1.559673 0.000000 16 C 4.015471 3.662489 3.533268 2.554939 1.397042 17 C 4.392821 4.606094 4.662645 3.826147 2.396281 18 C 4.763084 5.380961 5.047810 4.356633 2.798021 19 C 4.689434 5.304693 4.400784 3.862244 2.430909 20 C 4.271437 4.462700 3.142044 2.585233 1.395332 21 C 5.596637 4.599197 2.494965 1.476894 2.450084 22 C 6.763542 5.479242 3.538873 2.560235 3.655531 23 C 8.765972 7.143782 5.569827 4.717693 5.892160 24 C 8.953754 7.570702 5.630376 4.780078 5.811930 25 C 10.312068 8.996137 6.950325 6.149675 7.091678 26 C 11.410681 9.950537 8.037293 7.275820 8.306284 27 C 12.676023 11.277061 9.279414 8.538597 9.505952 28 C 12.944177 11.726819 9.565265 8.826984 9.653044 29 C 11.994237 10.937112 8.679274 7.932361 8.637346 30 C 10.653103 9.566585 7.340860 6.558531 7.302441 31 C 14.315970 13.135456 10.938656 10.222170 11.008699 32 H 1.081542 3.132859 4.448686 5.202006 4.708835 33 H 3.149178 1.079607 2.838446 3.303254 3.988961 34 H 4.213558 3.436467 3.764789 2.777893 2.177567 35 H 5.501372 6.309528 6.117469 5.444255 3.884997 36 H 5.863077 5.209230 2.919211 2.197197 2.685172 37 H 9.603930 7.870606 6.479672 5.666766 6.858556 38 H 11.377287 9.772770 8.053453 7.314537 8.444562 39 H 13.539829 12.055836 10.144119 9.423606 10.442078 40 H 12.392687 11.489281 9.156925 8.434440 9.007804 41 H 9.957224 9.035982 6.739654 5.955084 6.557898 42 H 3.750511 3.336875 1.087611 2.183690 2.840538 43 H 4.126324 2.786391 1.092381 2.158569 3.472363 16 17 18 19 20 16 C 0.000000 17 C 1.388468 0.000000 18 C 2.435296 1.397674 0.000000 19 C 2.807557 2.400333 1.386063 0.000000 20 C 2.397416 2.725596 2.371402 1.370051 0.000000 21 C 3.585223 4.729880 5.032804 4.314608 3.018392 22 C 4.567266 5.763311 6.187492 5.566869 4.332593 23 C 6.537978 7.772104 8.373927 7.898098 6.711707 24 C 6.651002 7.781622 8.156799 7.511310 6.360869 25 C 7.966884 9.018566 9.279164 8.565749 7.483537 26 C 9.105658 10.203158 10.555160 9.898809 8.797506 27 C 10.337410 11.378004 11.642978 10.938590 9.888600 28 C 10.562347 11.499312 11.599280 10.807837 9.843221 29 C 9.605918 10.469778 10.457507 9.606921 8.694541 30 C 8.271124 9.185574 9.238757 8.412679 7.438255 31 C 11.926343 12.819884 12.860870 12.045990 11.129960 32 H 4.661808 4.744605 4.940780 4.952116 4.803745 33 H 4.002214 5.102716 6.035367 6.009535 5.072820 34 H 1.083572 2.135148 3.403903 3.889704 3.397920 35 H 3.400167 2.139561 1.090754 2.178659 3.379908 36 H 3.976062 4.901889 4.897185 3.943669 2.710822 37 H 7.403280 8.646899 9.326706 8.917711 7.743502 38 H 9.155331 10.322454 10.807300 10.234254 9.088029 39 H 11.229757 12.299717 12.623455 11.954439 10.887782 40 H 10.013854 10.776961 10.628077 9.719356 8.902964 41 H 7.583864 8.420599 8.362447 7.476008 6.552418 42 H 4.046470 4.992876 5.079308 4.178010 2.941834 43 H 4.385899 5.611216 6.094484 5.468015 4.176162 21 22 23 24 25 21 C 0.000000 22 C 1.380627 0.000000 23 C 3.788739 2.423322 0.000000 24 C 3.522610 2.221938 1.406730 0.000000 25 C 4.800284 3.603198 2.553553 1.469157 0.000000 26 C 6.012680 4.723918 3.018584 2.505632 1.401980 27 C 7.213008 5.983179 4.403277 3.775003 2.421517 28 C 7.409215 6.328172 5.213211 4.260431 2.791496 29 C 6.471700 5.550460 4.968637 3.755023 2.422157 30 C 5.105581 4.166147 3.793425 2.476233 1.402963 31 C 8.789286 7.742384 6.617438 5.690160 4.221249 32 H 6.512387 7.732891 9.796961 9.934478 11.270815 33 H 4.621811 5.254111 6.606271 7.211733 8.659933 34 H 3.903577 4.659429 6.337227 6.676944 8.054880 35 H 6.080063 7.203951 9.352692 9.106701 10.177582 36 H 1.084724 2.090523 4.457800 3.863604 4.921310 37 H 4.837766 3.488017 1.082333 2.239246 2.936613 38 H 6.190833 4.835459 2.714784 2.744994 2.168223 39 H 8.147143 6.872129 5.059779 4.653143 3.406516 40 H 6.958912 6.196732 5.915274 4.625109 3.407842 41 H 4.481187 3.780914 4.067407 2.667072 2.151016 42 H 2.682972 3.840719 6.010469 5.827523 7.020390 43 H 2.805795 3.478210 5.152983 5.357406 6.676764 26 27 28 29 30 26 C 0.000000 27 C 1.386811 0.000000 28 C 2.410252 1.401791 0.000000 29 C 2.795843 2.433091 1.402726 0.000000 30 C 2.421377 2.794500 2.409310 1.385592 0.000000 31 C 3.716249 2.449620 1.429753 2.451274 3.715903 32 H 12.404201 13.651018 13.866095 12.869110 11.543540 33 H 9.500891 10.857360 11.424174 10.744073 9.372977 34 H 9.081059 10.366646 10.729144 9.884540 8.530351 35 H 11.458327 12.506909 12.409074 11.242776 10.071355 36 H 6.241970 7.316012 7.308060 6.223961 4.925072 37 H 2.881827 4.213272 5.256674 5.297264 4.309185 38 H 1.084843 2.131359 3.386682 3.880553 3.411962 39 H 2.149910 1.084804 2.159288 3.414780 3.879277 40 H 3.880810 3.414612 2.159972 1.084994 2.149887 41 H 3.400407 3.879020 3.396805 2.147285 1.084595 42 H 8.186110 9.341956 9.483514 8.503764 7.220897 43 H 7.638265 8.899991 9.300052 8.535689 7.213701 31 32 33 34 35 31 C 0.000000 32 H 15.222580 0.000000 33 H 12.844569 4.165352 0.000000 34 H 12.119553 4.942262 3.522708 0.000000 35 H 13.632698 5.503008 6.988438 4.269088 0.000000 36 H 8.625538 6.678188 5.406401 4.531395 5.892473 37 H 6.587796 10.652314 7.227024 7.095310 10.293482 38 H 4.578922 12.404674 9.218070 9.005113 11.739685 39 H 2.671576 14.535851 11.570555 11.192512 13.493588 40 H 2.673444 13.213972 11.383122 10.391608 11.353663 41 H 4.595495 10.798749 8.952852 7.956179 9.173485 42 H 10.807402 4.593887 3.830745 4.507786 6.112794 43 H 10.676860 5.155431 2.775643 4.419486 7.171215 36 37 38 39 40 36 H 0.000000 37 H 5.537604 0.000000 38 H 6.591198 2.218061 0.000000 39 H 8.315046 4.659596 2.455743 0.000000 40 H 6.555277 6.322364 4.965477 4.308572 0.000000 41 H 4.124780 4.792934 4.305719 4.963813 2.482437 42 H 2.688891 6.981485 8.328788 10.255762 8.872854 43 H 3.386079 5.973425 7.556529 9.697753 9.101350 41 42 43 41 H 0.000000 42 H 6.524656 0.000000 43 H 6.747109 1.784386 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3402086 0.0577637 0.0549264 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.0133461651 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2814.9685829301 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.00D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-19779.chk" B after Tr= 0.007063 -0.004013 0.002156 Rot= 1.000000 0.000067 -0.000028 -0.000270 Ang= 0.03 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= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 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= 36456588. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 3279. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 2418 1960. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1310. Iteration 1 A^-1*A deviation from orthogonality is 2.94D-15 for 3313 2657. Error on total polarization charges = 0.01016 SCF Done: E(RAPFD) = -1753.59186274 A.U. after 8 cycles NFock= 8 Conv=0.82D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000003984 0.000063387 0.000003576 2 9 0.000009083 0.000008570 0.000003154 3 9 -0.000054484 -0.000057072 -0.000056354 4 8 0.000035006 0.000064873 0.000039289 5 1 -0.000036740 -0.000001619 -0.000019437 6 7 0.000027882 0.000007340 -0.000027562 7 7 0.000019664 0.000002214 -0.000003873 8 7 0.000051616 -0.000002453 -0.000001394 9 7 -0.000005292 0.000008954 0.000021243 10 7 0.000016786 -0.000007106 -0.000020992 11 6 -0.000041266 -0.000004125 0.000006999 12 6 -0.000038728 0.000008019 0.000033973 13 6 -0.000022351 0.000016954 -0.000004626 14 6 -0.000065503 -0.000061497 0.000017572 15 6 -0.000009561 -0.000001477 -0.000021380 16 6 0.000012666 -0.000021358 0.000031237 17 6 -0.000001754 0.000050082 -0.000000558 18 6 0.000003738 -0.000062827 -0.000008253 19 6 -0.000043908 0.000029771 -0.000037956 20 6 0.000109043 0.000036964 0.000105976 21 6 0.000029903 -0.000035821 -0.000035874 22 6 0.000003133 -0.000059129 -0.000017777 23 6 -0.000001187 -0.000024448 -0.000015928 24 6 -0.000007467 0.000019335 0.000016553 25 6 0.000005187 0.000017152 -0.000018963 26 6 -0.000008168 0.000002157 0.000004472 27 6 0.000000634 0.000017536 -0.000012171 28 6 0.000017985 -0.000013961 -0.000029971 29 6 -0.000000240 -0.000012511 0.000018332 30 6 0.000003684 -0.000013419 -0.000010980 31 6 -0.000034719 0.000016248 0.000044619 32 1 0.000003569 -0.000002885 -0.000005515 33 1 0.000007069 -0.000011096 -0.000002234 34 1 -0.000007102 -0.000007076 -0.000018426 35 1 -0.000005083 0.000017864 0.000001063 36 1 0.000007179 0.000008456 0.000017004 37 1 0.000004253 -0.000002966 0.000000730 38 1 0.000003179 -0.000007891 -0.000005455 39 1 -0.000000922 -0.000004101 0.000006062 40 1 0.000000344 0.000004162 0.000001634 41 1 0.000001100 0.000003845 -0.000000484 42 1 0.000001438 0.000014575 0.000008283 43 1 0.000014321 -0.000003620 -0.000005609 ------------------------------------------------------------------- Cartesian Forces: Max 0.000109043 RMS 0.000027473 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000096950 RMS 0.000013786 Search for a local minimum. Step number 21 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 DE= -1.26D-07 DEPred=-9.52D-08 R= 1.32D+00 Trust test= 1.32D+00 RLast= 1.68D-02 DXMaxT set to 3.93D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 0 1 0 -1 1 ITU= 0 Eigenvalues --- 0.00032 0.00316 0.00514 0.00794 0.01102 Eigenvalues --- 0.01304 0.01531 0.01562 0.01758 0.01797 Eigenvalues --- 0.01822 0.01846 0.02005 0.02025 0.02062 Eigenvalues --- 0.02070 0.02123 0.02127 0.02156 0.02165 Eigenvalues --- 0.02166 0.02186 0.02196 0.02200 0.02226 Eigenvalues --- 0.02236 0.02302 0.02390 0.02466 0.02490 Eigenvalues --- 0.02516 0.02562 0.03410 0.04223 0.05497 Eigenvalues --- 0.05525 0.06028 0.06323 0.06913 0.07664 Eigenvalues --- 0.07905 0.08457 0.09228 0.11909 0.13002 Eigenvalues --- 0.15750 0.15775 0.15878 0.15974 0.16000 Eigenvalues --- 0.16003 0.16007 0.16015 0.16057 0.16094 Eigenvalues --- 0.16421 0.17372 0.20225 0.22039 0.22633 Eigenvalues --- 0.22868 0.23064 0.23696 0.23817 0.23929 Eigenvalues --- 0.24055 0.24312 0.24909 0.24969 0.25013 Eigenvalues --- 0.25145 0.25160 0.25678 0.25900 0.27009 Eigenvalues --- 0.28461 0.29600 0.32502 0.33433 0.34293 Eigenvalues --- 0.34413 0.34919 0.35054 0.35262 0.35294 Eigenvalues --- 0.35312 0.35383 0.35458 0.35635 0.35733 Eigenvalues --- 0.35906 0.35983 0.36332 0.38469 0.40304 Eigenvalues --- 0.40724 0.41159 0.41613 0.42329 0.42899 Eigenvalues --- 0.43546 0.44501 0.44875 0.45363 0.45935 Eigenvalues --- 0.46425 0.46652 0.46760 0.48089 0.48606 Eigenvalues --- 0.49571 0.50904 0.51669 0.52231 0.53800 Eigenvalues --- 0.54376 0.54947 0.56067 0.56950 0.59869 Eigenvalues --- 0.65665 0.82077 1.28025 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-1.37057099D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 1.42703 -0.42703 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00250681 RMS(Int)= 0.00000241 Iteration 2 RMS(Cart)= 0.00000400 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35918 -0.00006 0.00004 -0.00010 -0.00006 3.35912 R2 3.18058 -0.00001 -0.00004 -0.00002 -0.00006 3.18052 R3 2.55285 -0.00001 -0.00000 -0.00001 -0.00001 2.55284 R4 2.60193 -0.00010 0.00003 -0.00008 -0.00005 2.60188 R5 1.82756 0.00004 -0.00002 0.00001 -0.00002 1.82755 R6 2.66607 -0.00006 0.00006 -0.00005 0.00001 2.66608 R7 2.56889 -0.00001 0.00001 -0.00000 0.00000 2.56889 R8 2.49568 0.00002 0.00001 0.00003 0.00004 2.49572 R9 2.55398 0.00001 0.00001 0.00001 0.00002 2.55400 R10 2.49502 0.00000 -0.00000 0.00000 -0.00000 2.49502 R11 2.54382 -0.00000 -0.00001 -0.00001 -0.00003 2.54379 R12 2.71910 0.00001 0.00001 0.00002 0.00004 2.71914 R13 2.53807 0.00001 -0.00003 0.00000 -0.00002 2.53805 R14 2.52572 -0.00002 0.00003 0.00000 0.00003 2.52575 R15 2.19768 -0.00003 0.00001 -0.00000 0.00000 2.19768 R16 2.04382 0.00000 0.00000 0.00000 0.00001 2.04382 R17 2.04016 0.00001 -0.00000 0.00000 0.00000 2.04016 R18 2.92944 0.00003 -0.00003 -0.00000 -0.00003 2.92941 R19 2.05529 0.00002 -0.00001 0.00001 0.00000 2.05529 R20 2.06430 0.00001 -0.00000 0.00001 0.00000 2.06430 R21 2.94736 -0.00001 -0.00005 0.00002 -0.00003 2.94732 R22 2.79093 -0.00004 0.00000 -0.00007 -0.00007 2.79086 R23 2.64003 0.00000 -0.00001 -0.00000 -0.00001 2.64001 R24 2.63679 -0.00000 0.00002 0.00002 0.00004 2.63684 R25 2.62382 0.00002 0.00000 0.00001 0.00001 2.62383 R26 2.04765 0.00001 0.00000 0.00001 0.00002 2.04767 R27 2.64122 -0.00004 0.00002 -0.00002 -0.00000 2.64122 R28 2.61928 -0.00000 0.00001 0.00001 0.00001 2.61930 R29 2.06123 0.00001 -0.00000 0.00001 0.00001 2.06124 R30 2.58902 0.00005 -0.00002 0.00004 0.00001 2.58904 R31 2.60901 -0.00002 0.00000 -0.00001 -0.00000 2.60900 R32 2.04983 0.00001 0.00000 0.00001 0.00002 2.04985 R33 2.65833 0.00002 0.00001 0.00001 0.00002 2.65835 R34 2.04531 0.00000 -0.00001 0.00001 -0.00000 2.04531 R35 2.77631 -0.00002 0.00002 -0.00002 -0.00001 2.77630 R36 2.64936 -0.00000 0.00001 -0.00000 0.00001 2.64937 R37 2.65122 -0.00001 0.00001 -0.00001 -0.00000 2.65121 R38 2.62069 -0.00000 0.00001 0.00001 0.00001 2.62070 R39 2.05006 0.00001 -0.00001 0.00000 -0.00001 2.05005 R40 2.64900 -0.00001 -0.00000 -0.00001 -0.00001 2.64899 R41 2.04998 0.00001 -0.00001 0.00000 -0.00000 2.04998 R42 2.65077 -0.00001 0.00000 -0.00001 -0.00001 2.65076 R43 2.70184 0.00003 -0.00001 0.00002 0.00001 2.70185 R44 2.61839 0.00001 -0.00000 0.00001 0.00001 2.61840 R45 2.05034 0.00000 -0.00001 0.00000 -0.00001 2.05034 R46 2.04959 0.00000 -0.00001 0.00000 -0.00000 2.04958 A1 1.55071 0.00001 -0.00001 0.00001 0.00000 1.55071 A2 1.90314 -0.00001 0.00001 0.00003 0.00004 1.90318 A3 1.78727 -0.00000 0.00001 -0.00000 0.00001 1.78728 A4 1.78479 -0.00000 0.00002 0.00001 0.00003 1.78482 A5 1.91699 0.00000 -0.00001 -0.00001 -0.00001 1.91697 A6 2.11072 0.00001 0.00001 0.00002 0.00003 2.11075 A7 2.24792 -0.00002 0.00001 -0.00004 -0.00003 2.24789 A8 1.95532 -0.00001 0.00004 -0.00002 0.00002 1.95534 A9 2.01085 0.00001 -0.00002 -0.00001 -0.00003 2.01082 A10 2.15104 -0.00001 0.00001 -0.00001 -0.00000 2.15104 A11 2.12126 0.00000 0.00001 0.00002 0.00003 2.12129 A12 1.92477 -0.00000 0.00000 0.00000 0.00000 1.92478 A13 2.22001 -0.00001 0.00003 -0.00001 0.00002 2.22003 A14 2.13840 0.00001 -0.00003 0.00001 -0.00002 2.13838 A15 1.92906 0.00000 -0.00001 -0.00000 -0.00001 1.92905 A16 1.88107 0.00001 -0.00002 0.00001 -0.00001 1.88106 A17 1.91706 -0.00001 0.00002 -0.00003 -0.00001 1.91705 A18 1.92910 -0.00001 0.00003 0.00003 0.00006 1.92916 A19 1.89006 0.00001 -0.00001 0.00003 0.00002 1.89009 A20 1.91769 -0.00000 -0.00002 -0.00003 -0.00005 1.91764 A21 1.82763 0.00002 -0.00004 0.00007 0.00003 1.82765 A22 1.95641 -0.00000 0.00001 0.00003 0.00004 1.95646 A23 1.95937 -0.00001 -0.00001 -0.00002 -0.00003 1.95934 A24 1.90634 -0.00001 0.00004 0.00004 0.00008 1.90642 A25 1.93722 -0.00002 0.00004 0.00005 0.00008 1.93730 A26 1.87709 0.00001 -0.00004 -0.00015 -0.00019 1.87690 A27 2.08501 0.00002 0.00004 0.00002 0.00007 2.08508 A28 2.12860 -0.00003 -0.00001 -0.00002 -0.00003 2.12857 A29 2.06490 0.00001 -0.00003 0.00001 -0.00002 2.06488 A30 2.07158 -0.00002 0.00003 -0.00001 0.00002 2.07160 A31 2.13381 0.00003 -0.00001 0.00008 0.00007 2.13389 A32 2.07621 -0.00001 -0.00002 -0.00007 -0.00009 2.07612 A33 2.06498 -0.00001 -0.00000 -0.00001 -0.00001 2.06497 A34 2.09041 -0.00001 0.00003 0.00001 0.00004 2.09045 A35 2.12705 0.00002 -0.00003 0.00000 -0.00003 2.12702 A36 2.07946 0.00001 0.00001 0.00003 0.00004 2.07950 A37 2.06062 0.00001 -0.00003 0.00000 -0.00003 2.06059 A38 2.14235 -0.00002 0.00002 -0.00003 -0.00001 2.14233 A39 2.07215 -0.00001 -0.00001 -0.00003 -0.00005 2.07210 A40 2.04639 -0.00001 -0.00003 -0.00000 -0.00003 2.04636 A41 2.08804 0.00002 0.00000 0.00002 0.00002 2.08806 A42 2.14769 -0.00001 0.00003 -0.00001 0.00002 2.14771 A43 2.22063 0.00001 0.00002 0.00003 0.00004 2.22067 A44 2.04738 0.00001 -0.00002 0.00002 -0.00001 2.04737 A45 2.01514 -0.00002 0.00001 -0.00004 -0.00004 2.01510 A46 1.96840 0.00001 -0.00002 0.00002 0.00000 1.96841 A47 2.19487 0.00000 -0.00000 0.00000 -0.00000 2.19487 A48 2.11842 -0.00001 0.00003 -0.00002 0.00001 2.11843 A49 1.95241 -0.00001 0.00005 -0.00001 0.00004 1.95245 A50 2.10119 0.00000 -0.00008 -0.00000 -0.00008 2.10111 A51 2.22950 0.00001 0.00003 0.00001 0.00004 2.22954 A52 1.99784 -0.00000 -0.00006 -0.00001 -0.00007 1.99778 A53 2.09992 -0.00001 -0.00001 -0.00002 -0.00003 2.09989 A54 2.18535 0.00001 0.00007 0.00003 0.00010 2.18545 A55 2.12109 -0.00001 0.00006 -0.00002 0.00004 2.12113 A56 2.07873 0.00001 -0.00002 0.00001 -0.00001 2.07872 A57 2.08336 0.00000 -0.00003 0.00001 -0.00003 2.08333 A58 2.10353 -0.00000 0.00001 -0.00001 0.00001 2.10353 A59 2.10882 -0.00000 0.00007 -0.00001 0.00005 2.10887 A60 2.07079 0.00001 -0.00008 0.00002 -0.00006 2.07074 A61 2.08759 0.00000 0.00001 -0.00000 0.00001 2.08759 A62 2.10118 -0.00000 -0.00001 0.00000 -0.00001 2.10117 A63 2.09441 -0.00000 0.00000 0.00000 0.00000 2.09441 A64 2.10056 -0.00000 -0.00001 0.00001 -0.00000 2.10055 A65 2.09072 0.00000 0.00000 0.00001 0.00001 2.09073 A66 2.09191 -0.00000 0.00001 -0.00001 -0.00001 2.09190 A67 2.08659 0.00000 -0.00000 -0.00000 -0.00000 2.08659 A68 2.09389 -0.00000 0.00001 0.00000 0.00002 2.09391 A69 2.10270 -0.00000 -0.00001 -0.00000 -0.00001 2.10269 A70 2.10474 -0.00000 0.00003 -0.00001 0.00002 2.10476 A71 2.07950 0.00000 -0.00001 0.00002 0.00001 2.07951 A72 2.09894 -0.00000 -0.00002 -0.00001 -0.00003 2.09891 A73 3.14193 0.00000 0.00001 0.00001 0.00001 3.14195 A74 3.14128 0.00002 0.00007 0.00013 0.00020 3.14148 D1 -0.00843 0.00000 0.00002 -0.00008 -0.00006 -0.00848 D2 3.07481 0.00000 0.00009 0.00003 0.00012 3.07493 D3 0.00164 0.00000 0.00001 0.00010 0.00011 0.00175 D4 3.13043 0.00000 0.00030 0.00006 0.00035 3.13079 D5 -2.88632 0.00001 0.00030 0.00070 0.00100 -2.88533 D6 -0.82165 0.00001 0.00033 0.00080 0.00113 -0.82052 D7 1.29345 0.00002 0.00028 0.00061 0.00089 1.29435 D8 0.00305 0.00002 -0.00000 0.00016 0.00016 0.00321 D9 3.13554 -0.00000 -0.00000 0.00001 0.00001 3.13555 D10 -0.01038 -0.00001 0.00002 -0.00018 -0.00016 -0.01054 D11 3.13053 -0.00000 -0.00000 0.00000 -0.00000 3.13053 D12 -0.01158 0.00001 0.00003 -0.00005 -0.00002 -0.01160 D13 -3.03247 0.00002 -0.00007 0.00020 0.00013 -3.03234 D14 0.00527 -0.00001 -0.00002 -0.00007 -0.00008 0.00518 D15 -3.12739 0.00000 -0.00002 0.00007 0.00006 -3.12733 D16 0.01456 0.00000 -0.00004 0.00016 0.00012 0.01468 D17 -3.12640 -0.00000 -0.00001 -0.00002 -0.00003 -3.12642 D18 3.02324 -0.00000 0.00007 -0.00011 -0.00004 3.02321 D19 -0.11771 -0.00001 0.00010 -0.00029 -0.00019 -0.11790 D20 1.75616 -0.00001 0.00003 -0.00013 -0.00010 1.75606 D21 -0.35365 -0.00001 0.00000 -0.00016 -0.00016 -0.35381 D22 -2.44255 -0.00000 0.00003 -0.00012 -0.00009 -2.44264 D23 -1.23959 0.00000 -0.00009 0.00017 0.00008 -1.23951 D24 2.93379 0.00000 -0.00012 0.00014 0.00002 2.93381 D25 0.84489 0.00001 -0.00009 0.00018 0.00009 0.84498 D26 0.01310 -0.00000 -0.00005 0.00003 -0.00001 0.01309 D27 -3.07302 -0.00000 -0.00011 -0.00007 -0.00018 -3.07321 D28 -0.01205 0.00000 0.00006 0.00004 0.00010 -0.01195 D29 3.14097 0.00000 -0.00016 0.00005 -0.00011 3.14086 D30 1.20687 -0.00000 -0.00002 -0.00001 -0.00003 1.20684 D31 -0.89151 -0.00001 -0.00003 -0.00010 -0.00013 -0.89164 D32 -2.95825 -0.00001 -0.00003 0.00003 0.00000 -2.95825 D33 -2.99534 0.00000 -0.00002 0.00002 -0.00001 -2.99535 D34 1.18947 -0.00000 -0.00004 -0.00008 -0.00012 1.18936 D35 -0.87727 -0.00000 -0.00004 0.00006 0.00002 -0.87725 D36 -0.89384 0.00000 -0.00003 0.00002 -0.00002 -0.89386 D37 -2.99221 -0.00000 -0.00005 -0.00008 -0.00013 -2.99234 D38 1.22423 0.00000 -0.00005 0.00006 0.00001 1.22424 D39 -0.08510 -0.00001 0.00008 0.00004 0.00012 -0.08498 D40 -3.12116 -0.00001 0.00005 -0.00006 -0.00001 -3.12116 D41 1.93230 0.00001 0.00006 0.00016 0.00023 1.93252 D42 -1.10376 0.00001 0.00004 0.00007 0.00010 -1.10366 D43 -2.24695 -0.00001 0.00011 0.00015 0.00026 -2.24669 D44 1.00018 -0.00001 0.00009 0.00005 0.00014 1.00031 D45 0.14920 -0.00000 -0.00011 -0.00071 -0.00082 0.14838 D46 -3.00291 -0.00000 -0.00010 -0.00053 -0.00063 -3.00354 D47 -1.88960 -0.00002 -0.00008 -0.00081 -0.00089 -1.89049 D48 1.24148 -0.00002 -0.00007 -0.00063 -0.00070 1.24078 D49 2.30924 0.00000 -0.00013 -0.00079 -0.00091 2.30833 D50 -0.84287 0.00000 -0.00012 -0.00061 -0.00072 -0.84359 D51 -3.06592 -0.00000 -0.00004 -0.00012 -0.00016 -3.06609 D52 0.01463 -0.00000 0.00003 -0.00016 -0.00013 0.01450 D53 -0.02602 -0.00000 -0.00002 -0.00003 -0.00005 -0.02606 D54 3.05454 -0.00001 0.00005 -0.00007 -0.00002 3.05452 D55 0.01607 0.00000 0.00005 0.00014 0.00019 0.01626 D56 3.10762 0.00001 0.00007 0.00028 0.00034 3.10796 D57 -3.02116 0.00000 0.00002 0.00005 0.00006 -3.02110 D58 0.07039 0.00001 0.00004 0.00018 0.00022 0.07061 D59 3.13630 -0.00000 -0.00002 -0.00009 -0.00010 3.13620 D60 -0.04678 -0.00000 -0.00002 -0.00013 -0.00015 -0.04692 D61 0.05370 -0.00000 -0.00008 -0.00006 -0.00014 0.05356 D62 -3.12938 -0.00000 -0.00009 -0.00009 -0.00018 -3.12956 D63 -3.10538 0.00000 0.00004 0.00010 0.00014 -3.10525 D64 0.07684 0.00001 0.00004 0.00018 0.00022 0.07707 D65 0.07828 0.00000 0.00004 0.00014 0.00018 0.07847 D66 -3.02267 0.00000 0.00005 0.00022 0.00027 -3.02240 D67 -0.03461 0.00000 -0.00002 0.00001 -0.00002 -0.03462 D68 3.06435 0.00000 -0.00003 -0.00007 -0.00011 3.06425 D69 3.05097 -0.00000 0.00000 -0.00003 -0.00003 3.05094 D70 -0.03944 -0.00001 -0.00002 -0.00017 -0.00019 -0.03963 D71 0.06051 0.00000 -0.00005 0.00019 0.00014 0.06064 D72 3.13907 0.00000 0.00002 0.00030 0.00033 3.13940 D73 -3.07073 -0.00000 -0.00006 0.00001 -0.00005 -3.07078 D74 0.00783 0.00000 0.00002 0.00013 0.00014 0.00797 D75 0.00552 -0.00000 -0.00004 -0.00011 -0.00015 0.00537 D76 3.13504 -0.00000 0.00019 -0.00011 0.00008 3.13512 D77 -3.12212 -0.00000 -0.00035 -0.00006 -0.00041 -3.12253 D78 0.00740 -0.00000 -0.00012 -0.00006 -0.00018 0.00722 D79 -3.00878 -0.00000 -0.00343 0.00005 -0.00338 -3.01216 D80 0.12992 -0.00000 -0.00340 0.00009 -0.00332 0.12660 D81 0.14555 -0.00000 -0.00367 0.00006 -0.00362 0.14193 D82 -2.99894 -0.00000 -0.00364 0.00009 -0.00356 -3.00250 D83 -3.14100 0.00000 -0.00007 0.00006 -0.00002 -3.14102 D84 0.01119 0.00000 -0.00033 0.00008 -0.00026 0.01093 D85 0.00349 0.00000 -0.00010 0.00002 -0.00008 0.00341 D86 -3.12750 0.00000 -0.00036 0.00004 -0.00032 -3.12782 D87 3.14112 -0.00000 0.00008 -0.00006 0.00003 3.14115 D88 0.00136 -0.00000 0.00002 -0.00004 -0.00002 0.00133 D89 -0.00330 -0.00000 0.00011 -0.00002 0.00009 -0.00322 D90 3.14012 -0.00000 0.00004 -0.00001 0.00003 3.14015 D91 -0.00140 0.00000 0.00001 0.00000 0.00002 -0.00138 D92 -3.13940 -0.00000 -0.00006 -0.00000 -0.00006 -3.13946 D93 3.12982 0.00000 0.00027 -0.00002 0.00025 3.13007 D94 -0.00818 -0.00000 0.00019 -0.00002 0.00017 -0.00801 D95 -0.00092 -0.00000 0.00006 -0.00003 0.00004 -0.00088 D96 -3.14082 -0.00000 0.00005 -0.00004 0.00001 -3.14080 D97 3.13709 -0.00000 0.00014 -0.00002 0.00012 3.13721 D98 -0.00280 -0.00000 0.00012 -0.00003 0.00009 -0.00271 D99 0.00110 0.00000 -0.00006 0.00003 -0.00003 0.00107 D100 3.14131 0.00000 -0.00000 0.00002 0.00002 3.14133 D101 3.14100 0.00000 -0.00004 0.00004 -0.00001 3.14100 D102 -0.00198 0.00000 0.00001 0.00003 0.00004 -0.00194 D103 0.00103 -0.00000 -0.00003 -0.00000 -0.00003 0.00099 D104 3.14077 -0.00000 0.00003 -0.00002 0.00002 3.14079 D105 -3.13917 0.00000 -0.00008 0.00001 -0.00008 -3.13925 D106 0.00057 0.00000 -0.00002 -0.00001 -0.00003 0.00054 Item Value Threshold Converged? Maximum Force 0.000097 0.000002 NO RMS Force 0.000014 0.000001 NO Maximum Displacement 0.014979 0.000006 NO RMS Displacement 0.002507 0.000004 NO Predicted change in Energy=-6.853059D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.179566 5.339127 7.760135 2 9 0 -0.061065 7.399956 1.225727 3 9 0 2.935770 10.140239 4.857271 4 8 0 2.659454 5.911430 5.074441 5 1 0 1.711456 5.732062 5.008092 6 7 0 4.870739 6.187476 1.587293 7 7 0 4.826534 8.207254 2.606499 8 7 0 4.671145 7.213870 3.509630 9 7 0 1.845624 7.719558 8.777253 10 7 0 -0.025006 9.142708 16.002970 11 6 0 4.945500 7.540032 1.473418 12 6 0 4.689185 6.021648 2.884878 13 6 0 4.370255 7.505908 4.886084 14 6 0 2.858951 7.305042 5.166541 15 6 0 2.030460 8.087939 4.102020 16 6 0 1.297860 7.380945 3.145377 17 6 0 0.639838 8.091656 2.150515 18 6 0 0.646092 9.488853 2.114594 19 6 0 1.404499 10.184632 3.042982 20 6 0 2.092491 9.477702 3.993760 21 6 0 2.491993 7.836203 6.494818 22 6 0 2.159616 7.111191 7.621764 23 6 0 1.774277 5.495434 9.386171 24 6 0 1.637553 6.843331 9.764848 25 6 0 1.283053 7.313442 11.110857 26 6 0 1.209193 6.432814 12.199252 27 6 0 0.871848 6.899169 13.460985 28 6 0 0.604741 8.262654 13.646890 29 6 0 0.678295 9.153225 12.565639 30 6 0 1.016047 8.676393 11.309283 31 6 0 0.257539 8.747761 14.946247 32 1 0 5.099899 8.048099 0.531203 33 1 0 4.567617 5.087828 3.412849 34 1 0 1.271563 6.297954 3.121193 35 1 0 0.017661 9.985960 1.374515 36 1 0 2.487362 8.914164 6.615743 37 1 0 1.638623 4.616806 10.003466 38 1 0 1.423339 5.376569 12.075312 39 1 0 0.817271 6.216154 14.302002 40 1 0 0.470072 10.207311 12.716474 41 1 0 1.075535 9.354714 10.465076 42 1 0 4.660169 8.536463 5.077935 43 1 0 4.932386 6.834331 5.538996 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.208740 0.000000 3 F 5.661196 5.447778 0.000000 4 O 2.787612 4.942624 4.243388 0.000000 5 H 2.819090 4.497775 4.577522 0.967096 0.000000 6 N 6.787200 5.091516 5.482809 4.138379 4.678711 7 N 6.464717 5.142654 3.518152 4.007216 4.647358 8 N 5.271567 5.257818 3.659412 2.862147 3.633304 9 N 2.610076 7.795072 4.734382 4.200293 4.263181 10 N 9.341932 14.879697 11.575313 11.708127 11.641957 11 C 7.212294 5.014646 4.717049 4.565711 5.120714 12 C 5.525591 5.217029 4.891583 2.987664 3.668619 13 C 4.213577 5.748569 2.999713 2.346206 3.198535 14 C 3.324623 4.905662 2.853049 1.410828 1.953488 15 C 4.578210 3.622272 2.366839 2.465446 2.544186 16 C 5.122736 2.352041 3.636898 2.781133 2.521821 17 C 6.435450 1.350906 4.098112 4.169122 3.857693 18 C 7.172441 2.377740 3.631695 5.060857 4.860124 19 C 6.806701 3.633829 2.374533 4.895099 4.876603 20 C 5.596514 4.076376 1.376853 3.769300 3.899215 21 C 2.816740 5.871263 2.861307 2.397971 2.692025 22 C 1.777570 6.776732 4.173724 2.859742 2.989001 23 C 1.683058 8.578375 6.590464 4.421268 4.384919 24 C 2.564231 8.724202 6.053039 4.890055 4.885397 25 C 3.991114 9.976469 7.059008 6.348105 6.318863 26 C 4.673706 11.089056 8.404210 7.289584 7.242659 27 C 6.053391 12.280987 9.422749 8.631645 8.574293 28 C 6.758769 12.468874 9.285280 9.123431 9.069595 29 C 6.316171 11.498443 8.092547 8.399540 8.359922 30 C 5.008749 10.220937 6.888877 7.015630 6.989827 31 C 8.182492 13.790241 10.530877 10.548296 10.486909 32 H 8.253746 5.247667 5.270234 5.582305 6.073557 33 H 4.966371 5.617307 5.502375 2.660882 3.334290 34 H 4.823236 2.565755 4.532847 2.427101 2.018446 35 H 8.187981 2.591477 4.546290 6.104942 5.845294 36 H 3.766332 6.151388 2.190103 3.379592 3.648608 37 H 2.418037 9.363950 7.659910 5.197446 5.118874 38 H 4.381100 11.136025 8.779528 7.129254 7.082019 39 H 6.739513 13.159096 10.444588 9.414583 9.349367 40 H 7.154500 11.840634 8.237186 9.035965 8.999336 41 H 4.965936 9.512019 5.960285 6.589685 6.580781 42 H 4.854951 6.198484 2.365237 3.300556 4.069945 43 H 3.840197 6.622595 3.921766 2.496753 3.445467 6 7 8 9 10 6 N 0.000000 7 N 2.262794 0.000000 8 N 2.188310 1.351519 0.000000 9 N 7.949473 6.870362 5.998928 0.000000 10 N 15.508497 14.278584 13.485466 7.598395 0.000000 11 C 1.359398 1.320307 2.080340 7.936464 15.439637 12 C 1.320677 2.207540 1.346118 6.759350 14.284570 13 C 3.587585 2.428289 1.438905 4.643340 12.065761 14 C 4.255262 3.352489 2.457175 3.773049 11.363205 15 C 4.242970 3.173145 2.843965 4.693364 12.123123 16 C 4.076451 3.663975 3.397005 5.668574 13.044979 17 C 4.673719 4.213041 4.343862 6.745816 13.908172 18 C 5.387465 4.400064 4.829360 6.997164 13.908889 19 C 5.487359 3.976288 4.440063 6.257239 13.080152 20 C 4.933086 3.318663 3.465368 5.102334 12.199063 21 C 5.697414 4.550471 3.747978 2.375060 9.922057 22 C 6.679692 5.785041 4.819540 1.343077 8.896305 23 C 8.419590 7.914177 6.773374 2.307076 7.766728 24 C 8.817938 7.954360 6.961877 1.336567 6.853132 25 C 10.239021 9.256309 8.322724 2.434569 5.384237 26 C 11.228570 10.404552 9.386410 3.710907 4.830636 27 C 12.549191 11.626285 10.656602 4.853723 3.507065 28 C 12.959127 11.820188 10.972676 5.054514 2.592719 29 C 12.120079 10.829922 10.085397 4.215439 3.508560 30 C 10.750369 9.512011 8.736892 2.831061 4.830315 31 C 14.363089 13.169558 12.354309 6.452574 1.162961 32 H 2.151687 2.099264 3.122626 8.871053 16.335189 33 H 2.152618 3.232345 2.130761 6.565979 14.001621 34 H 3.913965 4.067943 3.542166 5.860164 13.255712 35 H 6.166532 5.273219 5.822208 7.954781 14.652801 36 H 6.196823 4.695262 4.160269 2.551673 9.720302 37 H 9.151260 8.818686 7.623047 3.342681 7.697110 38 H 11.069810 10.452413 9.343171 4.067569 5.630986 39 H 13.345233 12.522917 11.503176 5.817266 3.488186 40 H 12.624722 11.188860 10.553467 4.857831 3.489919 41 H 10.161200 8.783160 8.117256 2.472957 5.650169 42 H 4.212678 2.498810 2.051573 4.719529 11.902722 43 H 4.004769 3.239701 2.081015 4.560486 11.806740 11 12 13 14 15 11 C 0.000000 12 C 2.088877 0.000000 13 C 3.460977 2.511886 0.000000 14 C 4.248301 3.194188 1.550175 0.000000 15 C 3.963232 3.580476 2.535381 1.559657 0.000000 16 C 4.015723 3.662872 3.533453 2.554970 1.397035 17 C 4.393345 4.606673 4.662881 3.826178 2.396292 18 C 4.763814 5.381584 5.048032 4.356622 2.798017 19 C 4.690003 5.305148 4.400943 3.862250 2.430949 20 C 4.271575 4.462819 3.142042 2.585214 1.395354 21 C 5.596594 4.599122 2.494992 1.476858 2.449870 22 C 6.763669 5.479408 3.539304 2.560229 3.655040 23 C 8.766339 7.144256 5.570628 4.717677 5.891431 24 C 8.954089 7.571103 5.631075 4.780106 5.811286 25 C 10.312376 8.996510 6.950946 6.149668 7.090998 26 C 11.411811 9.951731 8.039046 7.276091 8.305365 27 C 12.677031 11.278127 9.280944 8.538801 9.505040 28 C 12.944412 11.727134 9.565745 8.826936 9.652344 29 C 11.993698 10.936688 8.678697 7.932067 8.636899 30 C 10.652519 9.566096 7.340179 6.558214 7.302051 31 C 14.316170 13.135745 10.939082 10.222106 11.007992 32 H 1.081545 3.132886 4.448746 5.201955 4.708904 33 H 3.149205 1.079607 2.838395 3.303182 3.989083 34 H 4.213755 3.436906 3.765088 2.778034 2.177611 35 H 5.502358 6.310317 6.117749 5.444236 3.884987 36 H 5.862950 5.209032 2.918936 2.197166 2.685183 37 H 9.604291 7.871074 6.480457 5.666715 6.857796 38 H 11.379208 9.774761 8.056265 7.315129 8.443549 39 H 13.541325 12.057373 10.146263 9.423947 10.441026 40 H 12.391536 11.488297 9.155545 8.433944 9.007518 41 H 9.955884 9.034777 6.737834 5.954511 6.557826 42 H 3.750578 3.336860 1.087612 2.183720 2.840591 43 H 4.126392 2.786385 1.092383 2.158569 3.472406 16 17 18 19 20 16 C 0.000000 17 C 1.388472 0.000000 18 C 2.435280 1.397672 0.000000 19 C 2.807581 2.400365 1.386071 0.000000 20 C 2.397411 2.725597 2.371383 1.370059 0.000000 21 C 3.584964 4.729557 5.032392 4.314271 3.018181 22 C 4.566556 5.762431 6.186514 5.566102 4.332124 23 C 6.536791 7.770588 8.372337 7.896921 6.711022 24 C 6.649948 7.780220 8.155254 7.510132 6.360215 25 C 7.965780 9.017044 9.277439 8.564408 7.482799 26 C 9.103816 10.200639 10.552572 9.897048 8.796684 27 C 10.335636 11.375526 11.640362 10.936763 9.887728 28 C 10.561231 11.497700 11.597376 10.806316 9.842391 29 C 9.605528 10.469156 10.456483 9.605840 8.693811 30 C 8.270850 9.185123 9.237925 8.411742 7.437587 31 C 11.925225 12.818245 12.858908 12.044411 11.129099 32 H 4.662027 4.745125 4.941589 4.952756 4.803912 33 H 4.002653 5.103324 6.035962 6.009952 5.072938 34 H 1.083581 2.135102 3.403864 3.889737 3.397955 35 H 3.400141 2.139548 1.090760 2.178663 3.379895 36 H 3.976067 4.901849 4.897028 3.943514 2.710774 37 H 7.402025 8.645288 9.325034 8.916492 7.742795 38 H 9.152979 10.319263 10.804208 10.232342 9.087274 39 H 11.227554 12.296651 12.620331 11.952371 10.886860 40 H 10.013964 10.777027 10.627654 9.718545 8.902265 41 H 7.584404 8.421228 8.362593 7.475591 6.551890 42 H 4.046619 4.993066 5.079494 4.178144 2.941826 43 H 4.386111 5.611474 6.094697 5.468143 4.176143 21 22 23 24 25 21 C 0.000000 22 C 1.380625 0.000000 23 C 3.788699 2.423280 0.000000 24 C 3.522635 2.221960 1.406739 0.000000 25 C 4.800274 3.603198 2.553624 1.469155 0.000000 26 C 6.012956 4.724075 3.018514 2.505662 1.401986 27 C 7.213210 5.983293 4.403290 3.775031 2.421532 28 C 7.409164 6.328162 5.213353 4.260450 2.791518 29 C 6.471392 5.550325 4.968866 3.755026 2.422173 30 C 5.105234 4.165981 3.793649 2.476220 1.402962 31 C 8.789220 7.742371 6.617596 5.690184 4.221276 32 H 6.512355 7.732989 9.797260 9.934762 11.271074 33 H 4.621721 5.254278 6.606774 7.212139 8.660314 34 H 3.903460 4.658877 6.336143 6.676042 8.053948 35 H 6.079579 7.202804 9.350783 9.104825 10.175457 36 H 1.084732 2.090504 4.457743 3.863598 4.921252 37 H 4.837703 3.487964 1.082332 2.239275 2.936765 38 H 6.191425 4.835815 2.714548 2.745091 2.168255 39 H 8.147476 6.872303 5.059712 4.653169 3.406523 40 H 6.958400 6.196498 5.915543 4.625091 3.407847 41 H 4.480534 3.780615 4.067716 2.667063 2.151020 42 H 2.683078 3.841255 6.011417 5.828384 7.021171 43 H 2.805861 3.478912 5.154324 5.358528 6.677785 26 27 28 29 30 26 C 0.000000 27 C 1.386817 0.000000 28 C 2.410256 1.401784 0.000000 29 C 2.795841 2.433079 1.402722 0.000000 30 C 2.421363 2.794485 2.409307 1.385596 0.000000 31 C 3.716263 2.449627 1.429758 2.451272 3.715904 32 H 12.405245 13.651949 13.866280 12.868548 11.542946 33 H 9.502046 10.858393 11.424513 10.743735 9.372572 34 H 9.079275 10.364967 10.728234 9.884437 8.530362 35 H 11.455109 12.503626 12.406677 11.241492 10.070320 36 H 6.242306 7.316245 7.307924 6.223435 4.924492 37 H 2.881626 4.213260 5.256963 5.297740 4.309641 38 H 1.084838 2.131324 3.386657 3.880546 3.411968 39 H 2.149907 1.084803 2.159283 3.414770 3.879260 40 H 3.880804 3.414604 2.159976 1.084991 2.149880 41 H 3.400401 3.879003 3.396790 2.147268 1.084593 42 H 8.188268 9.343856 9.484116 8.503025 7.220035 43 H 7.640837 8.902252 9.300890 8.535120 7.212982 31 32 33 34 35 31 C 0.000000 32 H 15.222729 0.000000 33 H 12.844888 4.165382 0.000000 34 H 12.118651 4.942389 3.523270 0.000000 35 H 13.630209 5.504146 6.989177 4.269021 0.000000 36 H 8.625376 6.678101 5.406184 4.531512 5.892252 37 H 6.588115 10.652604 7.227524 7.094130 10.291459 38 H 4.578896 12.406475 9.219985 9.002680 11.735820 39 H 2.671589 14.537256 11.572029 11.190333 13.489652 40 H 2.673452 13.212809 11.382285 10.392059 11.353137 41 H 4.595477 10.797434 8.951807 7.957061 9.173651 42 H 10.807932 4.593978 3.830686 4.508039 6.113039 43 H 10.677630 5.155509 2.775577 4.419852 7.171484 36 37 38 39 40 36 H 0.000000 37 H 5.537537 0.000000 38 H 6.591936 2.217236 0.000000 39 H 8.315470 4.659392 2.455680 0.000000 40 H 6.554435 6.322947 4.965468 4.308570 0.000000 41 H 4.123676 4.793529 4.305748 4.963794 2.482398 42 H 2.688606 6.982429 8.332184 10.258416 8.871073 43 H 3.385739 5.974762 7.560550 9.700855 9.099749 41 42 43 41 H 0.000000 42 H 6.522302 0.000000 43 H 6.744916 1.784357 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3401516 0.0577666 0.0549332 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.0303550524 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2814.9855945601 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.00D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-19779.chk" B after Tr= 0.003179 -0.001849 0.001046 Rot= 1.000000 0.000031 -0.000011 -0.000121 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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1139. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3338 239. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1139. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3196 983. Error on total polarization charges = 0.01016 SCF Done: E(RAPFD) = -1753.59186284 A.U. after 8 cycles NFock= 8 Conv=0.44D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000008849 0.000059510 -0.000003105 2 9 0.000005028 0.000011176 0.000004942 3 9 -0.000044747 -0.000045055 -0.000051614 4 8 0.000041204 0.000072305 0.000027520 5 1 -0.000041305 -0.000002085 -0.000015342 6 7 0.000002931 0.000001473 -0.000015138 7 7 0.000010967 0.000016951 0.000004705 8 7 0.000037765 0.000007798 -0.000005461 9 7 -0.000004808 0.000002998 0.000029945 10 7 0.000010058 -0.000008931 -0.000023390 11 6 -0.000022603 -0.000018779 0.000023587 12 6 -0.000014363 0.000001616 0.000012290 13 6 -0.000010551 0.000017774 -0.000013212 14 6 -0.000057528 -0.000077010 0.000014849 15 6 -0.000010620 0.000019899 -0.000028831 16 6 0.000004297 -0.000032707 0.000025644 17 6 0.000005883 0.000047287 0.000006572 18 6 0.000001809 -0.000056818 -0.000012270 19 6 -0.000039864 0.000024218 -0.000040255 20 6 0.000091108 0.000022037 0.000102080 21 6 0.000024949 -0.000022250 -0.000020130 22 6 -0.000003492 -0.000057721 -0.000021996 23 6 -0.000014100 -0.000026247 0.000000659 24 6 0.000002997 0.000023687 -0.000001452 25 6 0.000005487 0.000010314 -0.000015711 26 6 -0.000009301 0.000006878 0.000012627 27 6 0.000002446 0.000010863 -0.000020029 28 6 0.000009914 -0.000008712 -0.000023830 29 6 0.000001102 -0.000018183 0.000011989 30 6 0.000000153 -0.000004358 -0.000005311 31 6 -0.000020441 0.000017656 0.000044935 32 1 0.000001877 -0.000002025 -0.000002276 33 1 0.000006712 -0.000012595 -0.000006180 34 1 -0.000002249 -0.000004677 -0.000018495 35 1 -0.000001607 0.000017446 0.000001594 36 1 0.000006345 0.000004292 0.000015015 37 1 0.000003023 -0.000001303 0.000000415 38 1 0.000003724 -0.000007891 -0.000005225 39 1 -0.000001206 -0.000003777 0.000007007 40 1 -0.000000165 0.000005207 0.000002537 41 1 0.000002039 0.000002151 -0.000000979 42 1 -0.000003562 0.000013779 0.000008403 43 1 0.000011848 -0.000006193 -0.000007078 ------------------------------------------------------------------- Cartesian Forces: Max 0.000102080 RMS 0.000025146 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000082207 RMS 0.000012671 Search for a local minimum. Step number 22 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 DE= -1.02D-07 DEPred=-6.85D-08 R= 1.48D+00 Trust test= 1.48D+00 RLast= 7.55D-03 DXMaxT set to 3.93D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 0 1 0 -1 ITU= 1 0 Eigenvalues --- 0.00033 0.00316 0.00517 0.00697 0.01110 Eigenvalues --- 0.01297 0.01503 0.01559 0.01681 0.01794 Eigenvalues --- 0.01821 0.01845 0.02006 0.02024 0.02062 Eigenvalues --- 0.02071 0.02123 0.02127 0.02164 0.02165 Eigenvalues --- 0.02166 0.02182 0.02196 0.02200 0.02226 Eigenvalues --- 0.02244 0.02302 0.02409 0.02440 0.02505 Eigenvalues --- 0.02549 0.02687 0.03471 0.04129 0.05508 Eigenvalues --- 0.05520 0.06064 0.06374 0.06976 0.07529 Eigenvalues --- 0.07988 0.08455 0.09238 0.11920 0.13013 Eigenvalues --- 0.15748 0.15777 0.15859 0.15976 0.16000 Eigenvalues --- 0.16003 0.16007 0.16017 0.16061 0.16092 Eigenvalues --- 0.16397 0.17252 0.20078 0.22043 0.22649 Eigenvalues --- 0.22727 0.23034 0.23697 0.23824 0.24027 Eigenvalues --- 0.24290 0.24358 0.24823 0.24954 0.25022 Eigenvalues --- 0.25135 0.25239 0.25691 0.25900 0.27080 Eigenvalues --- 0.27957 0.29112 0.32646 0.33909 0.34405 Eigenvalues --- 0.34761 0.34919 0.35087 0.35264 0.35299 Eigenvalues --- 0.35315 0.35384 0.35519 0.35615 0.35738 Eigenvalues --- 0.35906 0.36152 0.36388 0.38387 0.40225 Eigenvalues --- 0.40651 0.41178 0.41620 0.42328 0.42692 Eigenvalues --- 0.43697 0.44551 0.45295 0.45388 0.46034 Eigenvalues --- 0.46426 0.46701 0.46710 0.48292 0.48407 Eigenvalues --- 0.49258 0.51191 0.51687 0.52244 0.53705 Eigenvalues --- 0.54379 0.55091 0.56012 0.56367 0.59461 Eigenvalues --- 0.62467 0.78657 1.27483 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-1.59345782D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. 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: 2.33903 -1.51738 0.17835 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00255904 RMS(Int)= 0.00000237 Iteration 2 RMS(Cart)= 0.00000393 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35912 -0.00005 -0.00009 -0.00007 -0.00017 3.35895 R2 3.18052 0.00000 -0.00007 0.00002 -0.00005 3.18047 R3 2.55284 -0.00001 -0.00001 -0.00000 -0.00001 2.55283 R4 2.60188 -0.00008 -0.00008 -0.00007 -0.00015 2.60172 R5 1.82755 0.00004 -0.00001 0.00002 0.00001 1.82756 R6 2.66608 -0.00007 -0.00001 -0.00007 -0.00008 2.66600 R7 2.56889 -0.00001 0.00000 -0.00000 -0.00000 2.56889 R8 2.49572 -0.00000 0.00005 -0.00000 0.00005 2.49577 R9 2.55400 -0.00001 0.00002 0.00000 0.00002 2.55402 R10 2.49502 0.00000 -0.00000 -0.00000 -0.00000 2.49502 R11 2.54379 0.00001 -0.00003 0.00001 -0.00002 2.54378 R12 2.71914 -0.00001 0.00004 -0.00001 0.00004 2.71917 R13 2.53805 0.00002 -0.00002 0.00003 0.00001 2.53805 R14 2.52575 -0.00002 0.00003 -0.00001 0.00002 2.52576 R15 2.19768 -0.00003 -0.00000 -0.00001 -0.00001 2.19767 R16 2.04382 0.00000 0.00001 0.00000 0.00001 2.04383 R17 2.04016 0.00001 0.00000 0.00000 0.00001 2.04017 R18 2.92941 0.00002 -0.00003 0.00005 0.00002 2.92943 R19 2.05529 0.00001 0.00001 0.00001 0.00001 2.05530 R20 2.06430 0.00001 0.00000 0.00000 0.00001 2.06431 R21 2.94732 0.00000 -0.00002 0.00001 -0.00001 2.94732 R22 2.79086 -0.00002 -0.00009 -0.00001 -0.00011 2.79075 R23 2.64001 0.00001 -0.00001 0.00000 -0.00001 2.64000 R24 2.63684 -0.00001 0.00005 -0.00001 0.00004 2.63688 R25 2.62383 0.00001 0.00001 0.00001 0.00002 2.62385 R26 2.04767 0.00001 0.00002 0.00000 0.00002 2.04769 R27 2.64122 -0.00004 -0.00001 -0.00003 -0.00004 2.64118 R28 2.61930 -0.00001 0.00002 -0.00000 0.00001 2.61931 R29 2.06124 0.00001 0.00001 0.00000 0.00002 2.06126 R30 2.58904 0.00005 0.00003 0.00004 0.00007 2.58910 R31 2.60900 -0.00001 -0.00001 0.00000 -0.00000 2.60900 R32 2.04985 0.00001 0.00002 0.00000 0.00002 2.04987 R33 2.65835 0.00002 0.00002 0.00001 0.00004 2.65839 R34 2.04531 0.00000 -0.00000 0.00000 0.00000 2.04531 R35 2.77630 -0.00001 -0.00001 0.00000 -0.00001 2.77629 R36 2.64937 -0.00000 0.00001 0.00001 0.00001 2.64938 R37 2.65121 -0.00000 -0.00001 -0.00000 -0.00001 2.65121 R38 2.62070 -0.00001 0.00001 -0.00001 0.00000 2.62071 R39 2.05005 0.00001 -0.00001 0.00000 -0.00000 2.05004 R40 2.64899 -0.00001 -0.00002 -0.00001 -0.00002 2.64897 R41 2.04998 0.00001 -0.00000 0.00001 0.00001 2.04998 R42 2.65076 -0.00001 -0.00001 -0.00001 -0.00002 2.65074 R43 2.70185 0.00003 0.00002 0.00002 0.00003 2.70189 R44 2.61840 0.00001 0.00001 0.00000 0.00001 2.61841 R45 2.05034 0.00001 -0.00001 0.00001 0.00000 2.05034 R46 2.04958 0.00000 -0.00000 0.00000 -0.00000 2.04958 A1 1.55071 0.00001 0.00001 0.00003 0.00004 1.55075 A2 1.90318 -0.00001 0.00005 -0.00002 0.00003 1.90321 A3 1.78728 -0.00001 0.00001 -0.00000 0.00000 1.78728 A4 1.78482 -0.00002 0.00003 -0.00002 0.00001 1.78483 A5 1.91697 0.00001 -0.00002 0.00001 -0.00000 1.91697 A6 2.11075 -0.00000 0.00003 -0.00001 0.00003 2.11078 A7 2.24789 -0.00001 -0.00005 -0.00002 -0.00007 2.24782 A8 1.95534 -0.00000 0.00001 0.00001 0.00003 1.95537 A9 2.01082 0.00002 -0.00003 0.00002 -0.00001 2.01082 A10 2.15104 -0.00001 -0.00001 -0.00001 -0.00002 2.15101 A11 2.12129 -0.00001 0.00004 -0.00000 0.00003 2.12132 A12 1.92478 -0.00000 0.00000 -0.00001 -0.00000 1.92477 A13 2.22003 -0.00001 0.00002 -0.00003 -0.00001 2.22002 A14 2.13838 0.00001 -0.00002 0.00003 0.00002 2.13840 A15 1.92905 0.00000 -0.00001 0.00004 0.00003 1.92907 A16 1.88106 0.00001 -0.00001 0.00001 0.00000 1.88107 A17 1.91705 -0.00001 -0.00002 -0.00003 -0.00006 1.91699 A18 1.92916 -0.00001 0.00007 -0.00005 0.00002 1.92918 A19 1.89009 0.00001 0.00003 0.00003 0.00006 1.89014 A20 1.91764 0.00000 -0.00006 0.00001 -0.00005 1.91759 A21 1.82765 0.00002 0.00005 0.00005 0.00011 1.82776 A22 1.95646 -0.00001 0.00006 -0.00002 0.00004 1.95650 A23 1.95934 -0.00000 -0.00003 -0.00000 -0.00004 1.95931 A24 1.90642 -0.00001 0.00009 -0.00005 0.00004 1.90645 A25 1.93730 -0.00002 0.00010 -0.00008 0.00001 1.93731 A26 1.87690 0.00002 -0.00024 0.00010 -0.00014 1.87675 A27 2.08508 0.00001 0.00007 -0.00003 0.00004 2.08512 A28 2.12857 -0.00002 -0.00004 -0.00001 -0.00005 2.12852 A29 2.06488 0.00001 -0.00002 0.00003 0.00002 2.06489 A30 2.07160 -0.00002 0.00001 -0.00003 -0.00001 2.07158 A31 2.13389 0.00003 0.00010 0.00004 0.00014 2.13403 A32 2.07612 -0.00001 -0.00011 -0.00002 -0.00013 2.07599 A33 2.06497 -0.00000 -0.00002 -0.00000 -0.00002 2.06495 A34 2.09045 -0.00002 0.00004 -0.00001 0.00002 2.09047 A35 2.12702 0.00002 -0.00002 0.00002 -0.00000 2.12702 A36 2.07950 0.00000 0.00004 -0.00000 0.00004 2.07954 A37 2.06059 0.00001 -0.00002 0.00004 0.00001 2.06061 A38 2.14233 -0.00002 -0.00003 -0.00004 -0.00006 2.14227 A39 2.07210 -0.00000 -0.00006 0.00001 -0.00004 2.07206 A40 2.04636 -0.00000 -0.00003 0.00002 -0.00001 2.04634 A41 2.08806 0.00001 0.00003 0.00001 0.00004 2.08809 A42 2.14771 -0.00001 0.00002 -0.00004 -0.00002 2.14769 A43 2.22067 0.00001 0.00005 0.00004 0.00009 2.22077 A44 2.04737 0.00001 -0.00000 0.00002 0.00002 2.04738 A45 2.01510 -0.00002 -0.00005 -0.00006 -0.00011 2.01499 A46 1.96841 0.00001 0.00001 -0.00001 0.00000 1.96841 A47 2.19487 0.00001 0.00000 0.00004 0.00004 2.19491 A48 2.11843 -0.00002 -0.00000 -0.00004 -0.00004 2.11839 A49 1.95245 -0.00001 0.00003 -0.00003 0.00001 1.95246 A50 2.10111 0.00001 -0.00007 0.00001 -0.00006 2.10105 A51 2.22954 0.00001 0.00004 0.00002 0.00006 2.22960 A52 1.99778 -0.00000 -0.00007 -0.00000 -0.00007 1.99771 A53 2.09989 -0.00001 -0.00003 -0.00001 -0.00004 2.09985 A54 2.18545 0.00001 0.00010 0.00001 0.00011 2.18557 A55 2.12113 -0.00001 0.00003 -0.00000 0.00003 2.12116 A56 2.07872 0.00001 -0.00001 0.00001 0.00000 2.07872 A57 2.08333 -0.00000 -0.00002 -0.00001 -0.00003 2.08331 A58 2.10353 0.00000 0.00000 0.00001 0.00001 2.10354 A59 2.10887 -0.00000 0.00004 -0.00001 0.00003 2.10890 A60 2.07074 0.00000 -0.00004 0.00001 -0.00004 2.07070 A61 2.08759 0.00000 0.00001 0.00000 0.00001 2.08760 A62 2.10117 0.00000 -0.00001 0.00001 -0.00001 2.10117 A63 2.09441 -0.00000 0.00000 -0.00001 -0.00000 2.09441 A64 2.10055 -0.00000 -0.00000 -0.00001 -0.00001 2.10055 A65 2.09073 0.00000 0.00001 0.00001 0.00002 2.09075 A66 2.09190 -0.00000 -0.00001 -0.00000 -0.00001 2.09189 A67 2.08659 0.00000 -0.00000 0.00001 0.00000 2.08659 A68 2.09391 -0.00000 0.00002 -0.00001 0.00001 2.09392 A69 2.10269 -0.00000 -0.00001 -0.00000 -0.00001 2.10268 A70 2.10476 -0.00000 0.00002 -0.00000 0.00001 2.10478 A71 2.07951 0.00000 0.00002 0.00000 0.00002 2.07953 A72 2.09891 0.00000 -0.00003 0.00000 -0.00003 2.09888 A73 3.14195 0.00000 0.00002 0.00001 0.00002 3.14197 A74 3.14148 0.00001 0.00024 0.00001 0.00025 3.14173 D1 -0.00848 0.00001 -0.00009 0.00022 0.00013 -0.00835 D2 3.07493 0.00000 0.00012 0.00012 0.00024 3.07517 D3 0.00175 -0.00000 0.00014 -0.00021 -0.00007 0.00168 D4 3.13079 0.00000 0.00035 -0.00005 0.00030 3.13109 D5 -2.88533 0.00000 0.00121 0.00029 0.00150 -2.88382 D6 -0.82052 0.00000 0.00138 0.00025 0.00163 -0.81889 D7 1.29435 0.00002 0.00108 0.00036 0.00144 1.29579 D8 0.00321 0.00001 0.00021 -0.00021 0.00000 0.00321 D9 3.13555 -0.00000 0.00002 -0.00012 -0.00011 3.13544 D10 -0.01054 -0.00000 -0.00022 0.00038 0.00015 -0.01039 D11 3.13053 -0.00000 0.00000 0.00004 0.00004 3.13057 D12 -0.01160 0.00001 -0.00004 0.00028 0.00024 -0.01136 D13 -3.03234 0.00001 0.00020 0.00038 0.00058 -3.03175 D14 0.00518 -0.00001 -0.00011 -0.00004 -0.00015 0.00503 D15 -3.12733 0.00000 0.00008 -0.00013 -0.00004 -3.12737 D16 0.01468 -0.00000 0.00018 -0.00044 -0.00026 0.01442 D17 -3.12642 -0.00000 -0.00003 -0.00012 -0.00015 -3.12657 D18 3.02321 -0.00001 -0.00008 -0.00055 -0.00063 3.02257 D19 -0.11790 -0.00001 -0.00029 -0.00023 -0.00052 -0.11842 D20 1.75606 -0.00001 -0.00014 -0.00011 -0.00026 1.75580 D21 -0.35381 -0.00000 -0.00022 -0.00008 -0.00030 -0.35410 D22 -2.44264 -0.00000 -0.00013 -0.00008 -0.00020 -2.44284 D23 -1.23951 -0.00000 0.00015 0.00001 0.00015 -1.23936 D24 2.93381 0.00000 0.00007 0.00004 0.00011 2.93392 D25 0.84498 0.00001 0.00016 0.00005 0.00020 0.84519 D26 0.01309 -0.00000 0.00000 -0.00016 -0.00016 0.01292 D27 -3.07321 -0.00000 -0.00020 -0.00007 -0.00027 -3.07348 D28 -0.01195 0.00000 0.00011 0.00000 0.00011 -0.01183 D29 3.14086 0.00000 -0.00009 0.00006 -0.00003 3.14083 D30 1.20684 -0.00000 -0.00003 0.00015 0.00012 1.20696 D31 -0.89164 -0.00000 -0.00017 0.00017 0.00000 -0.89164 D32 -2.95825 -0.00001 0.00002 0.00013 0.00015 -2.95810 D33 -2.99535 0.00000 -0.00000 0.00016 0.00016 -2.99519 D34 1.18936 0.00000 -0.00014 0.00017 0.00003 1.18939 D35 -0.87725 -0.00000 0.00004 0.00014 0.00018 -0.87707 D36 -0.89386 0.00000 -0.00001 0.00015 0.00014 -0.89372 D37 -2.99234 0.00000 -0.00015 0.00017 0.00002 -2.99232 D38 1.22424 0.00000 0.00004 0.00013 0.00017 1.22441 D39 -0.08498 -0.00001 0.00012 -0.00016 -0.00003 -0.08502 D40 -3.12116 -0.00001 -0.00003 -0.00014 -0.00017 -3.12133 D41 1.93252 0.00001 0.00028 -0.00013 0.00014 1.93266 D42 -1.10366 0.00001 0.00012 -0.00012 0.00001 -1.10365 D43 -2.24669 -0.00001 0.00030 -0.00021 0.00009 -2.24660 D44 1.00031 -0.00001 0.00015 -0.00019 -0.00004 1.00027 D45 0.14838 0.00000 -0.00105 0.00001 -0.00104 0.14734 D46 -3.00354 -0.00000 -0.00080 -0.00006 -0.00086 -3.00440 D47 -1.89049 -0.00001 -0.00116 0.00000 -0.00115 -1.89164 D48 1.24078 -0.00001 -0.00091 -0.00007 -0.00098 1.23980 D49 2.30833 0.00000 -0.00117 0.00006 -0.00111 2.30722 D50 -0.84359 0.00000 -0.00092 -0.00002 -0.00094 -0.84453 D51 -3.06609 0.00000 -0.00020 0.00002 -0.00019 -3.06627 D52 0.01450 -0.00000 -0.00019 -0.00006 -0.00025 0.01425 D53 -0.02606 -0.00000 -0.00006 -0.00000 -0.00006 -0.02612 D54 3.05452 -0.00001 -0.00004 -0.00008 -0.00013 3.05440 D55 0.01626 0.00000 0.00023 0.00011 0.00034 0.01660 D56 3.10796 0.00000 0.00043 -0.00002 0.00041 3.10837 D57 -3.02110 0.00000 0.00008 0.00013 0.00021 -3.02089 D58 0.07061 0.00000 0.00028 -0.00000 0.00028 0.07088 D59 3.13620 -0.00000 -0.00013 0.00001 -0.00012 3.13607 D60 -0.04692 -0.00000 -0.00019 0.00002 -0.00016 -0.04709 D61 0.05356 0.00000 -0.00015 0.00008 -0.00007 0.05349 D62 -3.12956 0.00000 -0.00021 0.00010 -0.00011 -3.12967 D63 -3.10525 0.00000 0.00017 -0.00002 0.00015 -3.10510 D64 0.07707 0.00000 0.00028 0.00000 0.00028 0.07735 D65 0.07847 0.00000 0.00023 -0.00004 0.00019 0.07865 D66 -3.02240 0.00000 0.00034 -0.00001 0.00032 -3.02208 D67 -0.03462 0.00000 -0.00001 0.00003 0.00002 -0.03460 D68 3.06425 0.00000 -0.00013 0.00001 -0.00012 3.06413 D69 3.05094 -0.00000 -0.00004 -0.00015 -0.00019 3.05075 D70 -0.03963 -0.00000 -0.00024 -0.00001 -0.00026 -0.03988 D71 0.06064 0.00000 0.00020 0.00003 0.00023 0.06087 D72 3.13940 0.00000 0.00043 -0.00008 0.00035 3.13975 D73 -3.07078 0.00000 -0.00004 0.00010 0.00006 -3.07073 D74 0.00797 0.00000 0.00018 -0.00001 0.00017 0.00815 D75 0.00537 0.00000 -0.00018 0.00017 -0.00001 0.00536 D76 3.13512 0.00000 0.00003 0.00011 0.00014 3.13525 D77 -3.12253 -0.00000 -0.00040 -0.00000 -0.00041 -3.12294 D78 0.00722 -0.00000 -0.00020 -0.00007 -0.00026 0.00695 D79 -3.01216 -0.00000 -0.00309 0.00000 -0.00308 -3.01524 D80 0.12660 -0.00000 -0.00302 0.00001 -0.00301 0.12360 D81 0.14193 -0.00000 -0.00331 0.00007 -0.00324 0.13869 D82 -3.00250 0.00000 -0.00324 0.00008 -0.00316 -3.00566 D83 -3.14102 0.00000 0.00001 0.00002 0.00003 -3.14099 D84 0.01093 0.00000 -0.00021 0.00004 -0.00017 0.01077 D85 0.00341 0.00000 -0.00006 0.00001 -0.00005 0.00336 D86 -3.12782 0.00000 -0.00027 0.00003 -0.00025 -3.12806 D87 3.14115 -0.00000 0.00000 -0.00002 -0.00002 3.14113 D88 0.00133 -0.00000 -0.00004 -0.00003 -0.00007 0.00126 D89 -0.00322 -0.00000 0.00007 -0.00001 0.00006 -0.00316 D90 3.14015 -0.00000 0.00003 -0.00002 0.00001 3.14016 D91 -0.00138 0.00000 0.00002 -0.00000 0.00001 -0.00137 D92 -3.13946 -0.00000 -0.00006 0.00000 -0.00006 -3.13952 D93 3.13007 -0.00000 0.00022 -0.00002 0.00021 3.13028 D94 -0.00801 -0.00000 0.00015 -0.00002 0.00013 -0.00787 D95 -0.00088 -0.00000 0.00002 -0.00001 0.00001 -0.00087 D96 -3.14080 -0.00000 -0.00000 -0.00001 -0.00002 -3.14082 D97 3.13721 -0.00000 0.00010 -0.00001 0.00009 3.13730 D98 -0.00271 -0.00000 0.00007 -0.00002 0.00006 -0.00266 D99 0.00107 0.00000 -0.00001 0.00001 -0.00000 0.00107 D100 3.14133 0.00000 0.00002 0.00002 0.00004 3.14136 D101 3.14100 0.00000 0.00001 0.00002 0.00003 3.14102 D102 -0.00194 0.00000 0.00005 0.00002 0.00007 -0.00187 D103 0.00099 -0.00000 -0.00003 -0.00000 -0.00004 0.00096 D104 3.14079 0.00000 0.00001 0.00001 0.00002 3.14081 D105 -3.13925 -0.00000 -0.00007 -0.00001 -0.00008 -3.13933 D106 0.00054 0.00000 -0.00003 0.00001 -0.00002 0.00052 Item Value Threshold Converged? Maximum Force 0.000082 0.000002 NO RMS Force 0.000013 0.000001 NO Maximum Displacement 0.015023 0.000006 NO RMS Displacement 0.002559 0.000004 NO Predicted change in Energy=-7.894647D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.180216 5.338911 7.760234 2 9 0 -0.061902 7.398108 1.227346 3 9 0 2.935289 10.139988 4.857245 4 8 0 2.661456 5.911160 5.074810 5 1 0 1.713617 5.731293 5.007477 6 7 0 4.870510 6.188731 1.586512 7 7 0 4.825947 8.208445 2.605811 8 7 0 4.671832 7.214946 3.509050 9 7 0 1.846450 7.719327 8.777255 10 7 0 -0.025732 9.143549 16.002321 11 6 0 4.944295 7.541336 1.472600 12 6 0 4.690256 6.022749 2.884284 13 6 0 4.371251 7.506728 4.885646 14 6 0 2.860179 7.304855 5.166689 15 6 0 2.030710 8.087229 4.102551 16 6 0 1.298035 7.379831 3.146273 17 6 0 0.638945 8.090210 2.151866 18 6 0 0.644077 9.487396 2.116208 19 6 0 1.402563 10.183651 3.044185 20 6 0 2.091802 9.477063 3.994363 21 6 0 2.493352 7.835880 6.494994 22 6 0 2.160647 7.110890 7.621856 23 6 0 1.774292 5.495234 9.386081 24 6 0 1.637728 6.843161 9.764779 25 6 0 1.282947 7.313444 11.110648 26 6 0 1.204818 6.432307 12.198342 27 6 0 0.867254 6.898858 13.459947 28 6 0 0.604213 8.263042 13.646447 29 6 0 0.682022 9.154111 12.565919 30 6 0 1.019941 8.677081 11.309674 31 6 0 0.256775 8.748367 14.945680 32 1 0 5.097597 8.049499 0.530254 33 1 0 4.569807 5.088826 3.412335 34 1 0 1.272416 6.296816 3.121839 35 1 0 0.014646 9.984169 1.376741 36 1 0 2.488922 8.913834 6.616088 37 1 0 1.638515 4.616579 10.003310 38 1 0 1.415590 5.375437 12.073962 39 1 0 0.809321 6.215423 14.300400 40 1 0 0.476969 10.208754 12.717204 41 1 0 1.082706 9.355821 10.466043 42 1 0 4.660588 8.537461 5.077452 43 1 0 4.934135 6.835500 5.538275 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.207357 0.000000 3 F 5.661079 5.447680 0.000000 4 O 2.787572 4.942739 4.243266 0.000000 5 H 2.819459 4.496680 4.577297 0.967101 0.000000 6 N 6.787836 5.091196 5.482263 4.138260 4.677417 7 N 6.465461 5.142750 3.517726 4.007305 4.646599 8 N 5.272591 5.258132 3.659109 2.862355 3.632843 9 N 2.610003 7.793979 4.734095 4.200215 4.263937 10 N 9.342028 14.877760 11.574682 11.708109 11.642827 11 C 7.212846 5.014247 4.716452 4.565605 5.119462 12 C 5.526556 5.217284 4.891230 2.987789 3.667870 13 C 4.214655 5.748721 2.999475 2.346277 3.198442 14 C 3.324720 4.905678 2.852959 1.410787 1.953472 15 C 4.577581 3.622253 2.366779 2.465442 2.543595 16 C 5.121740 2.352029 3.636824 2.781216 2.520806 17 C 6.434201 1.350899 4.098031 4.169221 3.856672 18 C 7.171100 2.377730 3.631641 5.060890 4.859183 19 C 6.805686 3.633842 2.374519 4.895143 4.875937 20 C 5.595882 4.076380 1.376773 3.769288 3.898745 21 C 2.816689 5.871037 2.861196 2.397859 2.692579 22 C 1.777481 6.775837 4.173558 2.859651 2.989666 23 C 1.683030 8.576566 6.590297 4.421212 4.385383 24 C 2.564228 8.722642 6.052820 4.890036 4.886096 25 C 3.991133 9.974740 7.058657 6.348072 6.319602 26 C 4.673727 11.086032 8.404353 7.289588 7.242848 27 C 6.053432 12.277992 9.422748 8.631641 8.574601 28 C 6.758834 12.466992 9.284768 9.123407 9.070410 29 C 6.316245 11.497835 8.091528 8.399500 8.361215 30 C 5.008807 10.220543 6.887852 7.015584 6.991176 31 C 8.182582 13.788308 10.530317 10.548284 10.487755 32 H 8.254151 5.246968 5.269589 5.582139 6.072144 33 H 4.967585 5.617801 5.502149 2.661176 3.333926 34 H 4.822488 2.565609 4.532852 2.427398 2.017451 35 H 8.186396 2.591503 4.546245 6.104974 5.844287 36 H 3.766224 6.151640 2.190029 3.379549 3.649287 37 H 2.417974 9.361937 7.659743 5.197352 5.119236 38 H 4.381123 11.132082 8.780173 7.129328 7.081714 39 H 6.739541 13.155323 10.444862 9.414589 9.349361 40 H 7.154578 11.840901 8.235717 9.035900 9.000936 41 H 4.966034 9.512953 5.958657 6.589653 6.582643 42 H 4.855953 6.198657 2.365004 3.300605 4.069904 43 H 3.841998 6.622765 3.921585 2.496853 3.445687 6 7 8 9 10 6 N 0.000000 7 N 2.262786 0.000000 8 N 2.188320 1.351530 0.000000 9 N 7.949494 6.870470 5.999264 0.000000 10 N 15.508697 14.278644 13.485860 7.598358 0.000000 11 C 1.359396 1.320306 2.080360 7.936392 15.439593 12 C 1.320702 2.207538 1.346108 6.759639 14.285056 13 C 3.587571 2.428334 1.438924 4.643753 12.066196 14 C 4.254978 3.352434 2.457221 3.773012 11.363107 15 C 4.242548 3.173054 2.844054 4.692778 12.122264 16 C 4.076046 3.663996 3.397249 5.667801 13.043811 17 C 4.673477 4.213198 4.344216 6.744732 13.906344 18 C 5.387439 4.400394 4.829787 6.995807 13.906510 19 C 5.487335 3.976577 4.440431 6.256039 13.078040 20 C 4.932756 3.318586 3.465436 5.101558 12.197797 21 C 5.697121 4.550335 3.747959 2.375033 9.921947 22 C 6.679754 5.785254 4.819964 1.343080 8.896300 23 C 8.420261 7.914934 6.774411 2.307047 7.766912 24 C 8.818346 7.954846 6.962626 1.336576 6.853160 25 C 10.239373 9.256680 8.323372 2.434542 5.384273 26 C 11.229763 10.405955 9.388104 3.711058 4.830667 27 C 12.550251 11.627490 10.658098 4.853822 3.507097 28 C 12.959402 11.820392 10.973187 5.054484 2.592733 29 C 12.119583 10.829134 10.084930 4.215266 3.508545 30 C 10.749821 9.511179 8.736354 2.830822 4.830317 31 C 14.363344 13.169708 12.354780 6.452554 1.162957 32 H 2.151675 2.099285 3.122657 8.870852 16.334941 33 H 2.152637 3.232354 2.130763 6.566473 14.002410 34 H 3.913463 4.067947 3.542446 5.859760 13.255033 35 H 6.166747 5.273749 5.822776 7.953152 14.649773 36 H 6.196353 4.694846 4.159928 2.551521 9.719960 37 H 9.152047 8.819536 7.624168 3.342678 7.697487 38 H 11.071790 10.454777 9.345834 4.067891 5.630993 39 H 13.346795 12.524729 11.505271 5.817430 3.488233 40 H 12.623633 11.187275 10.552244 4.857563 3.489894 41 H 10.159921 8.781319 8.115720 2.472533 5.650139 42 H 4.212750 2.498921 2.051598 4.719879 11.903012 43 H 4.004847 3.239758 2.080994 4.561353 11.807778 11 12 13 14 15 11 C 0.000000 12 C 2.088897 0.000000 13 C 3.460991 2.511853 0.000000 14 C 4.248030 3.194112 1.550185 0.000000 15 C 3.962780 3.580424 2.535419 1.559653 0.000000 16 C 4.015281 3.662987 3.533578 2.554994 1.397030 17 C 4.393030 4.606946 4.663058 3.826202 2.396287 18 C 4.763744 5.381940 5.048233 4.356607 2.797995 19 C 4.689944 5.305430 4.401136 3.862270 2.430986 20 C 4.271187 4.462792 3.142052 2.585195 1.395376 21 C 5.596278 4.599028 2.494964 1.476802 2.449693 22 C 6.763677 5.479741 3.539817 2.560237 3.654535 23 C 8.766906 7.145242 5.571734 4.717748 5.890660 24 C 8.954388 7.571804 5.631910 4.780166 5.810591 25 C 10.312583 8.997150 6.951663 6.149665 7.090226 26 C 11.412939 9.953276 8.040908 7.276380 8.304378 27 C 12.677994 11.279519 9.282571 8.539011 9.504036 28 C 12.944486 11.727694 9.566306 8.826880 9.651516 29 C 11.992904 10.936426 8.678183 7.931754 8.636306 30 C 10.651690 9.565766 7.339560 6.557877 7.301520 31 C 14.316202 13.136286 10.939600 10.222040 11.007152 32 H 1.081549 3.132906 4.448778 5.201641 4.708347 33 H 3.149225 1.079610 2.838365 3.303236 3.989214 34 H 4.213255 3.437030 3.765326 2.778228 2.177702 35 H 5.502551 6.310852 6.118017 5.444216 3.884963 36 H 5.862429 5.208704 2.918482 2.197135 2.685350 37 H 9.604968 7.872165 6.481612 5.666763 6.856981 38 H 11.381202 9.777149 8.059170 7.315731 8.442487 39 H 13.542840 12.059291 10.148517 9.424307 10.439903 40 H 12.390046 11.487417 9.154216 8.433421 9.007065 41 H 9.954207 9.033651 6.736059 5.953908 6.557596 42 H 3.750695 3.336861 1.087619 2.183747 2.840669 43 H 4.126502 2.786344 1.092388 2.158626 3.472464 16 17 18 19 20 16 C 0.000000 17 C 1.388482 0.000000 18 C 2.435267 1.397650 0.000000 19 C 2.807624 2.400383 1.386079 0.000000 20 C 2.397437 2.725610 2.371388 1.370093 0.000000 21 C 3.584787 4.729299 5.032007 4.313923 3.017926 22 C 4.565881 5.761548 6.185461 5.565215 4.331538 23 C 6.535574 7.768962 8.370532 7.895510 6.710171 24 C 6.648912 7.778763 8.153525 7.508699 6.359350 25 C 7.964665 9.015424 9.275461 8.562722 7.481778 26 C 9.102002 10.198065 10.549760 9.894962 8.795599 27 C 10.333865 11.372956 11.637472 10.934556 9.886553 28 C 10.560071 11.495933 11.595131 10.804354 9.841215 29 C 9.605064 10.468344 10.455094 9.604298 8.692718 30 C 8.270508 9.184499 9.236759 8.410378 7.436575 31 C 11.924056 12.816431 12.856575 12.042360 11.127878 32 H 4.661404 4.744562 4.941319 4.952548 4.803414 33 H 4.002997 5.103799 6.036449 6.010341 5.073054 34 H 1.083593 2.135039 3.403807 3.889788 3.398037 35 H 3.400133 2.139544 1.090769 2.178641 3.379893 36 H 3.976304 4.902046 4.897076 3.943489 2.710789 37 H 7.400706 8.643519 9.323098 8.915009 7.741913 38 H 9.150685 10.316063 10.800940 10.230150 9.086282 39 H 11.225383 12.293524 12.616959 11.949943 10.885654 40 H 10.013974 10.776866 10.626825 9.717235 8.901181 41 H 7.584849 8.421653 8.362383 7.474730 6.551001 42 H 4.046767 4.993266 5.079735 4.178379 2.941869 43 H 4.386251 5.611660 6.094891 5.468327 4.176167 21 22 23 24 25 21 C 0.000000 22 C 1.380624 0.000000 23 C 3.788675 2.423242 0.000000 24 C 3.522652 2.221991 1.406759 0.000000 25 C 4.800237 3.603200 2.553711 1.469148 0.000000 26 C 6.013195 4.724226 3.018480 2.505682 1.401994 27 C 7.213374 5.983404 4.403324 3.775049 2.421547 28 C 7.409088 6.328162 5.213498 4.260465 2.791540 29 C 6.471072 5.550211 4.969085 3.755030 2.422185 30 C 5.104870 4.165833 3.793864 2.476211 1.402957 31 C 8.789141 7.742380 6.617769 5.690217 4.221316 32 H 6.511978 7.732884 9.797668 9.934909 11.271116 33 H 4.621770 5.254794 6.608003 7.213066 8.661200 34 H 3.903535 4.658522 6.335231 6.675373 8.053242 35 H 6.079115 7.201563 9.348605 9.102720 10.173018 36 H 1.084743 2.090440 4.457621 3.863479 4.921045 37 H 4.837657 3.487912 1.082332 2.239323 2.936955 38 H 6.191949 4.836130 2.714355 2.745157 2.168281 39 H 8.147773 6.872474 5.059681 4.653189 3.406537 40 H 6.957889 6.196298 5.915801 4.625083 3.407851 41 H 4.479885 3.780353 4.068014 2.667073 2.151026 42 H 2.683012 3.841719 6.012498 5.829183 7.021832 43 H 2.805975 3.479854 5.156213 5.360009 6.679142 26 27 28 29 30 26 C 0.000000 27 C 1.386818 0.000000 28 C 2.410254 1.401774 0.000000 29 C 2.795827 2.433056 1.402712 0.000000 30 C 2.421347 2.794470 2.409308 1.385604 0.000000 31 C 3.716286 2.449647 1.429776 2.451270 3.715917 32 H 12.406181 13.652719 13.866169 12.867583 11.541969 33 H 9.503789 10.860000 11.425350 10.743812 9.372570 34 H 9.077767 10.363546 10.727531 9.884501 8.530537 35 H 11.451606 12.499997 12.403852 11.239754 10.068875 36 H 6.242472 7.316306 7.307640 6.222789 4.923790 37 H 2.881515 4.213310 5.257273 5.298211 4.310093 38 H 1.084836 2.131300 3.386636 3.880531 3.411968 39 H 2.149908 1.084805 2.159275 3.414750 3.879248 40 H 3.880790 3.414586 2.159972 1.084991 2.149880 41 H 3.400398 3.878987 3.396777 2.147257 1.084593 42 H 8.190305 9.345620 9.484575 8.502140 7.219030 43 H 7.643747 8.904853 9.302072 8.534881 7.212585 31 32 33 34 35 31 C 0.000000 32 H 15.222565 0.000000 33 H 12.845720 4.165398 0.000000 34 H 12.117956 4.941682 3.523694 0.000000 35 H 13.627249 5.504169 6.989815 4.268948 0.000000 36 H 8.625077 6.677548 5.405996 4.531937 5.892234 37 H 6.588467 10.653121 7.228862 7.093087 10.289104 38 H 4.578894 12.408263 9.222527 9.000553 11.731734 39 H 2.671610 14.538572 11.574128 11.188446 13.485396 40 H 2.673447 13.211145 11.381808 10.392643 11.352105 41 H 4.595466 10.795635 8.951084 7.958067 9.173384 42 H 10.808329 4.594137 3.830657 4.508284 6.113347 43 H 10.678765 5.155657 2.775469 4.420129 7.171740 36 37 38 39 40 36 H 0.000000 37 H 5.537406 0.000000 38 H 6.592472 2.216565 0.000000 39 H 8.315716 4.659276 2.455640 0.000000 40 H 6.553502 6.323515 4.965453 4.308557 0.000000 41 H 4.122493 4.794107 4.305772 4.963782 2.482366 42 H 2.687972 6.983575 8.335440 10.260940 8.869143 43 H 3.385294 5.976727 7.564863 9.704299 9.098472 41 42 43 41 H 0.000000 42 H 6.519805 0.000000 43 H 6.743027 1.784336 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3401180 0.0577699 0.0549410 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.0679033241 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2815.0231441474 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.00D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-19779.chk" B after Tr= 0.003178 -0.001883 0.001100 Rot= 1.000000 0.000032 -0.000009 -0.000120 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= 36582192. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 239. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3159 523. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 239. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 2645 1977. Error on total polarization charges = 0.01016 SCF Done: E(RAPFD) = -1753.59186294 A.U. after 8 cycles NFock= 8 Conv=0.51D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000005666 0.000036947 -0.000018018 2 9 -0.000000310 0.000010408 0.000004387 3 9 -0.000023094 -0.000017302 -0.000028275 4 8 0.000033104 0.000052709 0.000009814 5 1 -0.000030057 -0.000002687 -0.000002963 6 7 0.000017871 -0.000006896 0.000007317 7 7 -0.000027261 0.000024132 0.000008960 8 7 0.000049655 0.000013677 0.000001202 9 7 -0.000008830 -0.000002327 0.000029341 10 7 -0.000000891 -0.000008017 -0.000017348 11 6 -0.000006117 -0.000027892 0.000029940 12 6 -0.000042086 0.000001243 -0.000020684 13 6 0.000013989 0.000016806 -0.000016812 14 6 -0.000029439 -0.000073741 0.000004105 15 6 -0.000009894 0.000039158 -0.000026243 16 6 -0.000006636 -0.000033718 0.000011758 17 6 0.000012310 0.000027189 0.000012972 18 6 -0.000002526 -0.000028661 -0.000010746 19 6 -0.000022847 0.000010556 -0.000028383 20 6 0.000049188 -0.000000805 0.000059672 21 6 0.000015387 -0.000000828 0.000004052 22 6 0.000001115 -0.000041385 -0.000014113 23 6 -0.000011403 -0.000018004 0.000020104 24 6 0.000007478 0.000021232 -0.000025050 25 6 0.000003937 -0.000000590 -0.000007678 26 6 -0.000007149 0.000009078 0.000015693 27 6 0.000003529 -0.000000821 -0.000021473 28 6 -0.000002577 -0.000000420 -0.000009365 29 6 0.000002473 -0.000017387 0.000000941 30 6 -0.000002833 0.000006652 0.000002695 31 6 0.000002483 0.000013398 0.000029623 32 1 0.000001621 -0.000000625 0.000002153 33 1 0.000003163 -0.000010283 -0.000007613 34 1 0.000003293 0.000000003 -0.000013255 35 1 0.000003277 0.000011650 0.000001230 36 1 0.000002688 -0.000000733 0.000008221 37 1 0.000001317 0.000000798 -0.000000619 38 1 0.000002772 -0.000006011 -0.000003809 39 1 -0.000001331 -0.000002427 0.000005265 40 1 -0.000000553 0.000004287 0.000002437 41 1 0.000002173 -0.000000348 -0.000001052 42 1 -0.000006118 0.000008800 0.000006041 43 1 0.000003464 -0.000006816 -0.000004424 ------------------------------------------------------------------- Cartesian Forces: Max 0.000073741 RMS 0.000018838 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000049930 RMS 0.000009382 Search for a local minimum. Step number 23 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 DE= -9.72D-08 DEPred=-7.89D-08 R= 1.23D+00 Trust test= 1.23D+00 RLast= 7.49D-03 DXMaxT set to 3.93D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 0 1 0 ITU= -1 1 0 Eigenvalues --- 0.00028 0.00327 0.00525 0.00653 0.01124 Eigenvalues --- 0.01301 0.01445 0.01560 0.01625 0.01794 Eigenvalues --- 0.01821 0.01846 0.02018 0.02032 0.02062 Eigenvalues --- 0.02073 0.02123 0.02127 0.02165 0.02166 Eigenvalues --- 0.02179 0.02195 0.02200 0.02204 0.02241 Eigenvalues --- 0.02259 0.02301 0.02406 0.02444 0.02501 Eigenvalues --- 0.02552 0.03243 0.03726 0.04184 0.05500 Eigenvalues --- 0.05541 0.06159 0.06400 0.06967 0.07475 Eigenvalues --- 0.08029 0.08454 0.09341 0.11921 0.12960 Eigenvalues --- 0.15736 0.15758 0.15844 0.15975 0.16000 Eigenvalues --- 0.16003 0.16007 0.16018 0.16061 0.16095 Eigenvalues --- 0.16319 0.16839 0.19744 0.22043 0.22448 Eigenvalues --- 0.22777 0.23021 0.23697 0.23791 0.24036 Eigenvalues --- 0.24325 0.24387 0.24695 0.24991 0.25032 Eigenvalues --- 0.25110 0.25228 0.25707 0.25898 0.26835 Eigenvalues --- 0.27236 0.29189 0.32786 0.33808 0.34396 Eigenvalues --- 0.34740 0.34912 0.35122 0.35272 0.35305 Eigenvalues --- 0.35331 0.35385 0.35487 0.35575 0.35742 Eigenvalues --- 0.35906 0.36073 0.36448 0.38816 0.39820 Eigenvalues --- 0.40735 0.41179 0.41620 0.42320 0.42472 Eigenvalues --- 0.43710 0.44541 0.45272 0.45561 0.46023 Eigenvalues --- 0.46426 0.46507 0.46805 0.47419 0.48452 Eigenvalues --- 0.48882 0.50996 0.51649 0.52246 0.53518 Eigenvalues --- 0.54250 0.54667 0.55484 0.56228 0.58765 Eigenvalues --- 0.60748 0.72198 1.26731 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-8.86007601D-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: 1.08870 0.14248 -0.23118 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00081732 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35895 -0.00003 -0.00003 -0.00010 -0.00013 3.35882 R2 3.18047 0.00001 -0.00002 0.00002 0.00000 3.18047 R3 2.55283 -0.00001 -0.00000 -0.00000 -0.00000 2.55282 R4 2.60172 -0.00004 -0.00003 -0.00009 -0.00011 2.60161 R5 1.82756 0.00003 -0.00000 0.00003 0.00003 1.82758 R6 2.66600 -0.00005 -0.00000 -0.00008 -0.00009 2.66591 R7 2.56889 -0.00001 0.00000 -0.00001 -0.00001 2.56888 R8 2.49577 -0.00003 0.00001 -0.00001 0.00000 2.49577 R9 2.55402 -0.00002 0.00001 -0.00000 0.00000 2.55402 R10 2.49502 0.00000 -0.00000 -0.00000 -0.00000 2.49501 R11 2.54378 0.00002 -0.00001 0.00002 0.00001 2.54378 R12 2.71917 -0.00002 0.00001 -0.00002 -0.00001 2.71916 R13 2.53805 0.00001 -0.00000 0.00003 0.00002 2.53808 R14 2.52576 -0.00003 0.00001 -0.00002 -0.00001 2.52575 R15 2.19767 -0.00002 -0.00000 -0.00001 -0.00001 2.19766 R16 2.04383 -0.00000 0.00000 -0.00000 0.00000 2.04383 R17 2.04017 0.00000 0.00000 0.00001 0.00001 2.04018 R18 2.92943 0.00001 -0.00001 0.00006 0.00005 2.92948 R19 2.05530 0.00001 0.00000 0.00002 0.00002 2.05532 R20 2.06431 0.00000 0.00000 0.00001 0.00001 2.06432 R21 2.94732 0.00002 -0.00001 0.00003 0.00002 2.94734 R22 2.79075 -0.00000 -0.00003 -0.00003 -0.00006 2.79070 R23 2.64000 0.00001 -0.00000 0.00000 0.00000 2.64000 R24 2.63688 -0.00001 0.00001 -0.00001 0.00000 2.63688 R25 2.62385 0.00000 0.00000 0.00001 0.00001 2.62387 R26 2.04769 0.00000 0.00001 0.00000 0.00001 2.04770 R27 2.64118 -0.00002 -0.00000 -0.00004 -0.00004 2.64113 R28 2.61931 -0.00001 0.00000 -0.00001 -0.00000 2.61931 R29 2.06126 0.00000 0.00000 0.00000 0.00001 2.06126 R30 2.58910 0.00003 0.00001 0.00005 0.00006 2.58916 R31 2.60900 -0.00001 -0.00000 -0.00001 -0.00001 2.60899 R32 2.04987 0.00000 0.00001 0.00000 0.00001 2.04987 R33 2.65839 0.00001 0.00001 0.00002 0.00003 2.65841 R34 2.04531 -0.00000 -0.00000 -0.00000 -0.00000 2.04531 R35 2.77629 -0.00000 -0.00000 -0.00001 -0.00001 2.77628 R36 2.64938 0.00000 0.00000 0.00000 0.00001 2.64939 R37 2.65121 0.00000 -0.00000 -0.00000 -0.00000 2.65120 R38 2.62071 -0.00001 0.00000 -0.00001 -0.00001 2.62070 R39 2.05004 0.00001 -0.00000 0.00001 0.00001 2.05005 R40 2.64897 0.00000 -0.00000 -0.00000 -0.00001 2.64896 R41 2.04998 0.00001 -0.00000 0.00001 0.00001 2.04999 R42 2.65074 -0.00001 -0.00000 -0.00001 -0.00001 2.65073 R43 2.70189 0.00001 0.00001 0.00002 0.00003 2.70191 R44 2.61841 -0.00000 0.00000 0.00000 0.00001 2.61842 R45 2.05034 0.00001 -0.00000 0.00001 0.00001 2.05034 R46 2.04958 0.00000 -0.00000 0.00000 0.00000 2.04958 A1 1.55075 0.00000 0.00000 0.00002 0.00003 1.55078 A2 1.90321 -0.00000 0.00001 -0.00003 -0.00002 1.90319 A3 1.78728 -0.00001 0.00000 -0.00002 -0.00002 1.78726 A4 1.78483 -0.00003 0.00001 -0.00003 -0.00002 1.78481 A5 1.91697 0.00001 -0.00000 0.00001 0.00001 1.91698 A6 2.11078 -0.00001 0.00001 -0.00001 -0.00001 2.11077 A7 2.24782 -0.00001 -0.00001 -0.00005 -0.00007 2.24775 A8 1.95537 -0.00000 0.00001 -0.00001 -0.00000 1.95537 A9 2.01082 0.00003 -0.00001 0.00004 0.00003 2.01085 A10 2.15101 -0.00001 -0.00000 -0.00002 -0.00003 2.15098 A11 2.12132 -0.00001 0.00001 -0.00001 -0.00000 2.12131 A12 1.92477 -0.00000 0.00000 0.00000 0.00000 1.92477 A13 2.22002 -0.00001 0.00000 -0.00004 -0.00004 2.21998 A14 2.13840 0.00001 -0.00000 0.00004 0.00004 2.13843 A15 1.92907 -0.00001 -0.00000 -0.00002 -0.00002 1.92905 A16 1.88107 0.00001 -0.00000 0.00005 0.00004 1.88111 A17 1.91699 -0.00000 -0.00001 -0.00003 -0.00004 1.91695 A18 1.92918 -0.00001 0.00002 -0.00004 -0.00003 1.92915 A19 1.89014 0.00001 0.00001 0.00003 0.00004 1.89018 A20 1.91759 0.00000 -0.00002 0.00002 0.00000 1.91759 A21 1.82776 0.00001 0.00002 0.00007 0.00008 1.82784 A22 1.95650 -0.00000 0.00001 0.00001 0.00003 1.95652 A23 1.95931 -0.00001 -0.00001 -0.00004 -0.00005 1.95925 A24 1.90645 -0.00001 0.00002 -0.00009 -0.00007 1.90638 A25 1.93731 -0.00001 0.00002 -0.00012 -0.00010 1.93721 A26 1.87675 0.00002 -0.00006 0.00017 0.00011 1.87686 A27 2.08512 -0.00001 0.00002 -0.00004 -0.00002 2.08510 A28 2.12852 -0.00000 -0.00001 -0.00001 -0.00002 2.12850 A29 2.06489 0.00001 -0.00000 0.00004 0.00004 2.06493 A30 2.07158 -0.00002 0.00000 -0.00004 -0.00003 2.07155 A31 2.13403 0.00002 0.00003 0.00005 0.00008 2.13411 A32 2.07599 -0.00000 -0.00003 -0.00002 -0.00005 2.07594 A33 2.06495 -0.00000 -0.00000 -0.00000 -0.00001 2.06494 A34 2.09047 -0.00002 0.00001 -0.00002 -0.00001 2.09046 A35 2.12702 0.00002 -0.00001 0.00003 0.00002 2.12704 A36 2.07954 -0.00000 0.00001 -0.00001 0.00000 2.07954 A37 2.06061 0.00001 -0.00000 0.00005 0.00005 2.06065 A38 2.14227 -0.00001 -0.00001 -0.00004 -0.00005 2.14222 A39 2.07206 0.00000 -0.00001 0.00002 0.00001 2.07207 A40 2.04634 0.00001 -0.00001 0.00003 0.00002 2.04637 A41 2.08809 0.00000 0.00001 0.00002 0.00003 2.08812 A42 2.14769 -0.00001 0.00000 -0.00005 -0.00005 2.14764 A43 2.22077 -0.00001 0.00002 -0.00003 -0.00001 2.22076 A44 2.04738 0.00001 -0.00000 0.00006 0.00006 2.04745 A45 2.01499 -0.00000 -0.00002 -0.00004 -0.00006 2.01494 A46 1.96841 0.00001 0.00000 0.00001 0.00001 1.96842 A47 2.19491 0.00000 0.00000 0.00002 0.00002 2.19494 A48 2.11839 -0.00001 -0.00000 -0.00003 -0.00003 2.11836 A49 1.95246 -0.00001 0.00001 -0.00003 -0.00002 1.95244 A50 2.10105 0.00001 -0.00002 0.00001 -0.00001 2.10104 A51 2.22960 0.00001 0.00001 0.00002 0.00003 2.22963 A52 1.99771 0.00001 -0.00002 0.00001 -0.00001 1.99769 A53 2.09985 -0.00001 -0.00001 -0.00001 -0.00002 2.09983 A54 2.18557 0.00000 0.00003 0.00000 0.00004 2.18561 A55 2.12116 -0.00000 0.00001 -0.00001 0.00000 2.12116 A56 2.07872 0.00000 -0.00000 0.00001 0.00001 2.07873 A57 2.08331 -0.00000 -0.00001 -0.00000 -0.00001 2.08329 A58 2.10354 0.00000 0.00000 0.00001 0.00001 2.10355 A59 2.10890 -0.00000 0.00002 -0.00002 -0.00000 2.10890 A60 2.07070 0.00000 -0.00002 0.00001 -0.00001 2.07069 A61 2.08760 0.00000 0.00000 0.00000 0.00000 2.08761 A62 2.10117 0.00000 -0.00000 0.00001 0.00000 2.10117 A63 2.09441 -0.00000 0.00000 -0.00001 -0.00001 2.09440 A64 2.10055 -0.00000 -0.00000 -0.00001 -0.00001 2.10054 A65 2.09075 0.00000 0.00000 0.00001 0.00001 2.09076 A66 2.09189 -0.00000 -0.00000 -0.00000 -0.00000 2.09189 A67 2.08659 0.00000 -0.00000 0.00001 0.00001 2.08660 A68 2.09392 -0.00000 0.00000 -0.00001 -0.00000 2.09391 A69 2.10268 -0.00000 -0.00000 -0.00000 -0.00001 2.10267 A70 2.10478 -0.00000 0.00001 -0.00001 -0.00000 2.10478 A71 2.07953 0.00000 0.00000 0.00000 0.00001 2.07953 A72 2.09888 0.00000 -0.00001 0.00000 -0.00000 2.09887 A73 3.14197 -0.00000 0.00001 -0.00000 0.00001 3.14197 A74 3.14173 -0.00001 0.00007 -0.00001 0.00006 3.14179 D1 -0.00835 0.00000 -0.00000 0.00001 0.00001 -0.00834 D2 3.07517 0.00000 0.00005 0.00005 0.00010 3.07527 D3 0.00168 -0.00000 0.00002 -0.00001 0.00000 0.00168 D4 3.13109 0.00000 0.00011 0.00001 0.00012 3.13121 D5 -2.88382 0.00000 0.00036 0.00011 0.00047 -2.88335 D6 -0.81889 -0.00001 0.00041 0.00004 0.00045 -0.81845 D7 1.29579 0.00001 0.00033 0.00023 0.00057 1.29636 D8 0.00321 0.00000 0.00004 0.00017 0.00020 0.00341 D9 3.13544 0.00000 -0.00001 0.00010 0.00009 3.13553 D10 -0.01039 -0.00001 -0.00002 -0.00037 -0.00039 -0.01078 D11 3.13057 0.00000 0.00000 0.00005 0.00005 3.13062 D12 -0.01136 -0.00001 0.00002 -0.00033 -0.00032 -0.01168 D13 -3.03175 -0.00000 0.00008 0.00014 0.00022 -3.03154 D14 0.00503 0.00000 -0.00003 0.00010 0.00007 0.00510 D15 -3.12737 0.00001 0.00001 0.00017 0.00018 -3.12720 D16 0.01442 0.00002 0.00000 0.00047 0.00047 0.01489 D17 -3.12657 0.00000 -0.00002 0.00007 0.00005 -3.12652 D18 3.02257 0.00001 -0.00006 -0.00005 -0.00011 3.02246 D19 -0.11842 -0.00001 -0.00009 -0.00044 -0.00053 -0.11895 D20 1.75580 -0.00001 -0.00005 -0.00033 -0.00037 1.75543 D21 -0.35410 -0.00000 -0.00006 -0.00030 -0.00036 -0.35446 D22 -2.44284 -0.00001 -0.00004 -0.00033 -0.00037 -2.44321 D23 -1.23936 0.00000 0.00003 0.00023 0.00027 -1.23909 D24 2.93392 0.00001 0.00001 0.00027 0.00028 2.93420 D25 0.84519 0.00000 0.00004 0.00023 0.00027 0.84546 D26 0.01292 -0.00000 -0.00002 0.00000 -0.00001 0.01291 D27 -3.07348 -0.00000 -0.00007 -0.00004 -0.00010 -3.07358 D28 -0.01183 -0.00000 0.00003 -0.00001 0.00002 -0.01181 D29 3.14083 0.00000 -0.00003 0.00001 -0.00002 3.14081 D30 1.20696 -0.00000 0.00001 -0.00015 -0.00015 1.20682 D31 -0.89164 -0.00000 -0.00003 -0.00016 -0.00019 -0.89183 D32 -2.95810 -0.00001 0.00001 -0.00023 -0.00022 -2.95832 D33 -2.99519 0.00000 0.00001 -0.00013 -0.00012 -2.99531 D34 1.18939 0.00000 -0.00002 -0.00014 -0.00016 1.18923 D35 -0.87707 -0.00000 0.00002 -0.00021 -0.00019 -0.87726 D36 -0.89372 0.00000 0.00001 -0.00012 -0.00011 -0.89383 D37 -2.99232 0.00000 -0.00003 -0.00012 -0.00015 -2.99247 D38 1.22441 -0.00000 0.00002 -0.00020 -0.00018 1.22423 D39 -0.08502 -0.00000 0.00002 -0.00022 -0.00019 -0.08521 D40 -3.12133 -0.00000 -0.00002 -0.00016 -0.00017 -3.12150 D41 1.93266 0.00001 0.00006 -0.00019 -0.00012 1.93254 D42 -1.10365 0.00001 0.00002 -0.00013 -0.00010 -1.10375 D43 -2.24660 -0.00001 0.00007 -0.00029 -0.00022 -2.24682 D44 1.00027 -0.00000 0.00003 -0.00023 -0.00020 1.00007 D45 0.14734 -0.00000 -0.00028 -0.00007 -0.00035 0.14700 D46 -3.00440 -0.00000 -0.00022 -0.00010 -0.00032 -3.00472 D47 -1.89164 -0.00001 -0.00031 -0.00004 -0.00035 -1.89199 D48 1.23980 -0.00001 -0.00025 -0.00008 -0.00033 1.23947 D49 2.30722 0.00000 -0.00031 0.00004 -0.00027 2.30695 D50 -0.84453 0.00000 -0.00025 0.00000 -0.00025 -0.84478 D51 -3.06627 0.00000 -0.00005 0.00002 -0.00003 -3.06630 D52 0.01425 -0.00000 -0.00005 -0.00007 -0.00012 0.01413 D53 -0.02612 -0.00000 -0.00002 -0.00004 -0.00005 -0.02618 D54 3.05440 -0.00001 -0.00002 -0.00013 -0.00015 3.05425 D55 0.01660 0.00000 0.00007 0.00003 0.00010 0.01670 D56 3.10837 -0.00000 0.00012 -0.00002 0.00010 3.10847 D57 -3.02089 0.00000 0.00003 0.00009 0.00012 -3.02076 D58 0.07088 -0.00000 0.00007 0.00005 0.00012 0.07101 D59 3.13607 0.00000 -0.00004 -0.00000 -0.00004 3.13603 D60 -0.04709 0.00000 -0.00005 0.00003 -0.00002 -0.04711 D61 0.05349 0.00000 -0.00004 0.00009 0.00005 0.05354 D62 -3.12967 0.00000 -0.00005 0.00012 0.00007 -3.12961 D63 -3.10510 -0.00000 0.00004 -0.00000 0.00004 -3.10506 D64 0.07735 -0.00000 0.00008 -0.00002 0.00006 0.07741 D65 0.07865 -0.00000 0.00006 -0.00003 0.00003 0.07868 D66 -3.02208 -0.00000 0.00009 -0.00005 0.00004 -3.02204 D67 -0.03460 0.00000 -0.00000 0.00005 0.00004 -0.03456 D68 3.06413 0.00000 -0.00004 0.00007 0.00003 3.06416 D69 3.05075 -0.00000 -0.00002 -0.00010 -0.00012 3.05063 D70 -0.03988 0.00000 -0.00007 -0.00005 -0.00012 -0.04000 D71 0.06087 0.00000 0.00005 -0.00011 -0.00006 0.06082 D72 3.13975 0.00000 0.00011 -0.00006 0.00004 3.13979 D73 -3.07073 0.00000 -0.00001 -0.00007 -0.00008 -3.07081 D74 0.00815 0.00000 0.00005 -0.00003 0.00002 0.00817 D75 0.00536 0.00000 -0.00004 0.00002 -0.00001 0.00535 D76 3.13525 0.00000 0.00003 -0.00001 0.00003 3.13528 D77 -3.12294 -0.00000 -0.00013 -0.00001 -0.00014 -3.12308 D78 0.00695 -0.00000 -0.00007 -0.00004 -0.00010 0.00685 D79 -3.01524 -0.00000 -0.00105 0.00006 -0.00099 -3.01623 D80 0.12360 -0.00000 -0.00103 0.00008 -0.00096 0.12264 D81 0.13869 0.00000 -0.00112 0.00009 -0.00103 0.13766 D82 -3.00566 0.00000 -0.00110 0.00010 -0.00100 -3.00665 D83 -3.14099 0.00000 -0.00000 0.00003 0.00003 -3.14096 D84 0.01077 0.00000 -0.00007 0.00005 -0.00002 0.01074 D85 0.00336 0.00000 -0.00002 0.00002 -0.00001 0.00336 D86 -3.12806 0.00000 -0.00010 0.00004 -0.00006 -3.12812 D87 3.14113 -0.00000 0.00000 -0.00003 -0.00002 3.14111 D88 0.00126 -0.00000 -0.00001 -0.00003 -0.00005 0.00121 D89 -0.00316 -0.00000 0.00003 -0.00001 0.00001 -0.00315 D90 3.14016 -0.00000 0.00001 -0.00002 -0.00001 3.14015 D91 -0.00137 -0.00000 0.00000 -0.00000 0.00000 -0.00137 D92 -3.13952 0.00000 -0.00002 -0.00000 -0.00002 -3.13954 D93 3.13028 -0.00000 0.00008 -0.00002 0.00006 3.13033 D94 -0.00787 -0.00000 0.00005 -0.00002 0.00003 -0.00784 D95 -0.00087 -0.00000 0.00001 -0.00001 -0.00000 -0.00087 D96 -3.14082 -0.00000 0.00000 -0.00002 -0.00002 -3.14084 D97 3.13730 -0.00000 0.00003 -0.00002 0.00002 3.13732 D98 -0.00266 -0.00000 0.00003 -0.00002 0.00001 -0.00265 D99 0.00107 0.00000 -0.00001 0.00002 0.00001 0.00108 D100 3.14136 0.00000 0.00001 0.00001 0.00002 3.14139 D101 3.14102 0.00000 0.00000 0.00002 0.00002 3.14104 D102 -0.00187 0.00000 0.00001 0.00002 0.00003 -0.00184 D103 0.00096 0.00000 -0.00001 -0.00000 -0.00001 0.00095 D104 3.14081 0.00000 0.00001 0.00000 0.00001 3.14082 D105 -3.13933 -0.00000 -0.00002 -0.00000 -0.00003 -3.13935 D106 0.00052 0.00000 -0.00001 0.00001 -0.00000 0.00052 Item Value Threshold Converged? Maximum Force 0.000050 0.000002 NO RMS Force 0.000009 0.000001 NO Maximum Displacement 0.004574 0.000006 NO RMS Displacement 0.000817 0.000004 NO Predicted change in Energy=-4.366538D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.180186 5.338992 7.760132 2 9 0 -0.061462 7.397440 1.227181 3 9 0 2.934638 10.140137 4.857276 4 8 0 2.661918 5.911306 5.074999 5 1 0 1.714124 5.731265 5.007297 6 7 0 4.870581 6.188696 1.586761 7 7 0 4.825313 8.208675 2.605544 8 7 0 4.671978 7.215333 3.509089 9 7 0 1.846637 7.719332 8.777300 10 7 0 -0.025669 9.143536 16.002324 11 6 0 4.943697 7.541303 1.472493 12 6 0 4.690463 6.022992 2.884589 13 6 0 4.371362 7.507314 4.885628 14 6 0 2.860335 7.305007 5.166748 15 6 0 2.030683 8.087148 4.102567 16 6 0 1.298322 7.379519 3.146219 17 6 0 0.639047 8.089736 2.151808 18 6 0 0.643665 9.486903 2.116226 19 6 0 1.401847 10.183393 3.044275 20 6 0 2.091364 9.477005 3.994442 21 6 0 2.493566 7.835960 6.495065 22 6 0 2.160825 7.110914 7.621874 23 6 0 1.774189 5.495212 9.385971 24 6 0 1.637748 6.843141 9.764757 25 6 0 1.282976 7.313423 11.110623 26 6 0 1.203519 6.432067 12.198049 27 6 0 0.865957 6.898612 13.459653 28 6 0 0.604250 8.263008 13.646441 29 6 0 0.683395 9.154291 12.566196 30 6 0 1.021294 8.677270 11.309938 31 6 0 0.256795 8.748340 14.945682 32 1 0 5.096628 8.049273 0.529981 33 1 0 4.570538 5.089133 3.412882 34 1 0 1.273116 6.296494 3.121625 35 1 0 0.014090 9.983530 1.376778 36 1 0 2.489172 8.913903 6.616288 37 1 0 1.638397 4.616511 10.003132 38 1 0 1.413198 5.375003 12.073448 39 1 0 0.806978 6.214998 14.299893 40 1 0 0.479389 10.209108 12.717703 41 1 0 1.085089 9.356193 10.466530 42 1 0 4.660350 8.538190 5.077242 43 1 0 4.934511 6.836392 5.538349 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.207055 0.000000 3 F 5.660986 5.447622 0.000000 4 O 2.787391 4.942782 4.243204 0.000000 5 H 2.819432 4.496456 4.577151 0.967115 0.000000 6 N 6.787543 5.090717 5.482520 4.137988 4.676807 7 N 6.465412 5.141843 3.517881 4.007042 4.646017 8 N 5.272670 5.257919 3.659295 2.862324 3.632628 9 N 2.609963 7.794148 4.733987 4.200080 4.264141 10 N 9.342060 14.878003 11.574486 11.707983 11.643071 11 C 7.212598 5.013232 4.716673 4.565244 5.118712 12 C 5.526325 5.216982 4.891349 2.987535 3.667368 13 C 4.214931 5.748585 2.999455 2.346338 3.198447 14 C 3.324674 4.905673 2.852937 1.410741 1.953430 15 C 4.577389 3.622238 2.366745 2.465435 2.543409 16 C 5.121487 2.352029 3.636792 2.781229 2.520563 17 C 6.433895 1.350897 4.097979 4.169246 3.856422 18 C 7.170756 2.377701 3.631615 5.060887 4.858908 19 C 6.805390 3.633818 2.374509 4.895135 4.875696 20 C 5.595664 4.076393 1.376713 3.769263 3.898557 21 C 2.816638 5.871206 2.861141 2.397753 2.692717 22 C 1.777413 6.775895 4.173485 2.859497 2.989814 23 C 1.683030 8.576359 6.590224 4.421049 4.385444 24 C 2.564220 8.722657 6.052725 4.889894 4.886259 25 C 3.991134 9.974818 7.058516 6.347926 6.319787 26 C 4.673735 11.085669 8.404374 7.289442 7.242843 27 C 6.053441 12.277715 9.422728 8.631492 8.574637 28 C 6.758852 12.467173 9.284597 9.123273 9.070632 29 C 6.316260 11.498460 8.091195 8.399377 8.361607 30 C 5.008817 10.221169 6.887504 7.015459 6.991584 31 C 8.182616 13.788527 10.530142 10.548164 10.487996 32 H 8.253868 5.245652 5.269856 5.581747 6.071313 33 H 4.967373 5.617917 5.502279 2.661096 3.333705 34 H 4.822378 2.565560 4.532850 2.427511 2.017357 35 H 8.186020 2.591514 4.546207 6.104985 5.844017 36 H 3.766144 6.152061 2.190025 3.379497 3.649484 37 H 2.417966 9.361644 7.659668 5.197170 5.119256 38 H 4.381126 11.131324 8.780343 7.129180 7.081524 39 H 6.739552 13.154777 10.444935 9.414441 9.349292 40 H 7.154597 11.841879 8.235249 9.035788 9.001445 41 H 4.966058 9.514035 5.958115 6.589555 6.583238 42 H 4.856334 6.198370 2.364889 3.300644 4.069885 43 H 3.842503 6.622741 3.921490 2.497030 3.445899 6 7 8 9 10 6 N 0.000000 7 N 2.262805 0.000000 8 N 2.188326 1.351530 0.000000 9 N 7.949273 6.870410 5.999218 0.000000 10 N 15.508476 14.278645 13.485800 7.598346 0.000000 11 C 1.359393 1.320305 2.080339 7.936226 15.439486 12 C 1.320704 2.207547 1.346112 6.759361 14.284771 13 C 3.587547 2.428324 1.438917 4.643738 12.066153 14 C 4.254826 3.352241 2.457219 3.772974 11.363051 15 C 4.242455 3.172665 2.844068 4.692791 12.122242 16 C 4.075659 3.663263 3.397085 5.667910 13.043932 17 C 4.673233 4.212463 4.344114 6.744822 13.906442 18 C 5.387515 4.399941 4.829846 6.995810 13.906460 19 C 5.487628 3.976445 4.440630 6.255958 13.077850 20 C 4.932945 3.318459 3.465588 5.101474 12.197634 21 C 5.696940 4.550201 3.747895 2.375019 9.921909 22 C 6.679510 5.785165 4.819937 1.343092 8.896306 23 C 8.419991 7.914950 6.774492 2.307042 7.766974 24 C 8.818114 7.954846 6.962648 1.336569 6.853176 25 C 10.239134 9.256673 8.323357 2.434517 5.384293 26 C 11.229694 10.406242 9.388384 3.711088 4.830681 27 C 12.550161 11.627744 10.658322 4.853837 3.507116 28 C 12.959176 11.820394 10.973147 5.054467 2.592743 29 C 12.119211 10.828862 10.084619 4.215207 3.508542 30 C 10.749427 9.510868 8.736017 2.830740 4.830324 31 C 14.363132 13.169722 12.354741 6.452549 1.162953 32 H 2.151657 2.099282 3.122638 8.870714 16.334893 33 H 2.152623 3.232375 2.130791 6.566168 14.002048 34 H 3.912695 4.067048 3.542126 5.860039 13.255373 35 H 6.166876 5.273314 5.822851 7.953148 14.649703 36 H 6.196289 4.694780 4.159864 2.551436 9.719817 37 H 9.151726 8.819545 7.624243 3.342682 7.697622 38 H 11.071865 10.455306 9.346374 4.067965 5.631008 39 H 13.346809 12.525157 11.505666 5.817469 3.488253 40 H 12.623160 11.186802 10.551733 4.857482 3.489880 41 H 10.159394 8.780727 8.115112 2.472401 5.650135 42 H 4.212811 2.499016 2.051632 4.719951 11.903052 43 H 4.004828 3.239820 2.080966 4.561288 11.807670 11 12 13 14 15 11 C 0.000000 12 C 2.088878 0.000000 13 C 3.460955 2.511811 0.000000 14 C 4.247794 3.193929 1.550213 0.000000 15 C 3.962435 3.580314 2.535383 1.559663 0.000000 16 C 4.014510 3.662682 3.533475 2.554990 1.397030 17 C 4.392296 4.606775 4.662956 3.826197 2.396272 18 C 4.763406 5.381974 5.048176 4.356602 2.797979 19 C 4.689972 5.305604 4.401136 3.862277 2.430979 20 C 4.271179 4.462880 3.142019 2.585187 1.395376 21 C 5.596087 4.598777 2.494878 1.476772 2.449776 22 C 6.763467 5.479462 3.539865 2.560201 3.654516 23 C 8.766721 7.145011 5.571979 4.717724 5.890524 24 C 8.954237 7.571553 5.632022 4.780139 5.810537 25 C 10.312437 8.996878 6.951711 6.149616 7.090173 26 C 11.413014 9.953224 8.041324 7.276418 8.304235 27 C 12.678052 11.279429 9.282903 8.539026 9.503907 28 C 12.944368 11.727415 9.566298 8.826827 9.651485 29 C 11.992587 10.935956 8.677832 7.931629 8.636376 30 C 10.651337 9.565275 7.339176 6.557740 7.301595 31 C 14.316103 13.136015 10.939584 10.221995 11.007133 32 H 1.081550 3.132884 4.448751 5.201398 4.707954 33 H 3.149205 1.079614 2.838353 3.303171 3.989314 34 H 4.212167 3.436459 3.765224 2.778289 2.177750 35 H 5.502242 6.310929 6.117965 5.444214 3.884951 36 H 5.862367 5.208515 2.918273 2.197151 2.685614 37 H 9.604749 7.871909 6.481874 5.666723 6.856812 38 H 11.381455 9.777294 8.059916 7.315848 8.442272 39 H 13.543032 12.059332 10.149055 9.424369 10.439725 40 H 12.389592 11.486812 9.153609 8.433245 9.007208 41 H 9.953662 9.032983 6.735311 5.953701 6.557793 42 H 3.750771 3.336893 1.087628 2.183760 2.840525 43 H 4.126520 2.786328 1.092392 2.158679 3.472475 16 17 18 19 20 16 C 0.000000 17 C 1.388490 0.000000 18 C 2.435269 1.397628 0.000000 19 C 2.807636 2.400366 1.386078 0.000000 20 C 2.397467 2.725626 2.371419 1.370123 0.000000 21 C 3.584929 4.729431 5.032095 4.313959 3.017931 22 C 4.565911 5.761555 6.185407 5.565122 4.331451 23 C 6.535409 7.768733 8.370238 7.895239 6.709982 24 C 6.648906 7.778714 8.153386 7.508516 6.359209 25 C 7.964693 9.015413 9.275339 8.562525 7.481618 26 C 9.101774 10.197718 10.549342 9.894613 8.795402 27 C 10.333689 11.372669 11.637096 10.934215 9.886351 28 C 10.560159 11.495991 11.595056 10.804164 9.841056 29 C 9.605411 10.468749 10.455337 9.604280 8.692611 30 C 8.270865 9.184914 9.237015 8.410375 7.436471 31 C 11.924168 12.816516 12.856519 12.042176 11.127725 32 H 4.660515 4.743626 4.940834 4.952529 4.803386 33 H 4.003045 5.103974 6.036724 6.010653 5.073257 34 H 1.083597 2.135019 3.403784 3.889799 3.398086 35 H 3.400155 2.139556 1.090773 2.178614 3.379912 36 H 3.976661 4.902427 4.897426 3.943749 2.710979 37 H 7.400480 8.643221 9.322741 8.914696 7.741701 38 H 9.150229 10.315427 10.800286 10.229698 9.086070 39 H 11.225060 12.293039 12.616409 11.949518 10.885433 40 H 10.014517 10.777540 10.627318 9.717346 8.901108 41 H 7.585491 8.422438 8.362985 7.474923 6.550963 42 H 4.046555 4.993011 5.079512 4.178217 2.941687 43 H 4.386245 5.611644 6.094875 5.468322 4.176120 21 22 23 24 25 21 C 0.000000 22 C 1.380618 0.000000 23 C 3.788660 2.423225 0.000000 24 C 3.522641 2.221995 1.406772 0.000000 25 C 4.800203 3.603193 2.553743 1.469144 0.000000 26 C 6.013249 4.724262 3.018467 2.505683 1.401998 27 C 7.213405 5.983428 4.403328 3.775049 2.421552 28 C 7.409053 6.328164 5.213545 4.260471 2.791550 29 C 6.470962 5.550181 4.969157 3.755032 2.422186 30 C 5.104741 4.165791 3.793941 2.476213 1.402955 31 C 8.789113 7.742394 6.617833 5.690237 4.221340 32 H 6.511809 7.732684 9.797468 9.934772 11.270998 33 H 4.621550 5.254515 6.607743 7.212774 8.660874 34 H 3.903786 4.658706 6.335232 6.675551 8.053467 35 H 6.079204 7.201501 9.348269 9.102555 10.172870 36 H 1.084747 2.090403 4.457555 3.863397 4.920924 37 H 4.837633 3.487889 1.082331 2.239353 2.937038 38 H 6.192081 4.836202 2.714276 2.745161 2.168286 39 H 8.147849 6.872519 5.059666 4.653193 3.406546 40 H 6.957727 6.196250 5.915891 4.625086 3.407852 41 H 4.479671 3.780285 4.068125 2.667086 2.151029 42 H 2.682965 3.841860 6.012885 5.829417 7.021993 43 H 2.805826 3.479910 5.156607 5.360151 6.679184 26 27 28 29 30 26 C 0.000000 27 C 1.386814 0.000000 28 C 2.410250 1.401769 0.000000 29 C 2.795812 2.433040 1.402704 0.000000 30 C 2.421339 2.794464 2.409313 1.385608 0.000000 31 C 3.716300 2.449664 1.429790 2.451273 3.715931 32 H 12.406267 13.652802 13.866097 12.867329 11.541672 33 H 9.503655 10.859822 11.425001 10.743302 9.372051 34 H 9.077703 10.363548 10.727829 9.885074 8.531118 35 H 11.451094 12.499531 12.403755 11.240048 10.069183 36 H 6.242474 7.316274 7.307507 6.222542 4.923516 37 H 2.881497 4.213334 5.257385 5.298374 4.310257 38 H 1.084839 2.131295 3.386632 3.880520 3.411965 39 H 2.149910 1.084809 2.159269 3.414736 3.879246 40 H 3.880778 3.414573 2.159965 1.084994 2.149882 41 H 3.400396 3.878982 3.396777 2.147258 1.084593 42 H 8.190930 9.346145 9.484663 8.501775 7.218626 43 H 7.644304 8.905282 9.302018 8.534358 7.212027 31 32 33 34 35 31 C 0.000000 32 H 15.222520 0.000000 33 H 12.845374 4.165371 0.000000 34 H 12.118283 4.940455 3.523569 0.000000 35 H 13.627170 5.503691 6.990140 4.268943 0.000000 36 H 8.624948 6.677540 5.405808 4.532360 5.892588 37 H 6.588599 10.652877 7.228569 7.093018 10.288695 38 H 4.578908 12.408505 9.222577 9.000217 11.730933 39 H 2.671622 14.538780 11.574064 11.188280 13.484711 40 H 2.673440 13.210766 11.381184 10.393424 11.352708 41 H 4.595471 10.795160 8.950425 7.958941 9.174105 42 H 10.808403 4.594231 3.830686 4.508103 6.113116 43 H 10.678693 5.155687 2.775428 4.420165 7.171730 36 37 38 39 40 36 H 0.000000 37 H 5.537338 0.000000 38 H 6.592582 2.216356 0.000000 39 H 8.315748 4.659246 2.455637 0.000000 40 H 6.553171 6.323712 4.965444 4.308544 0.000000 41 H 4.122067 4.794316 4.305777 4.963781 2.482361 42 H 2.687720 6.983992 8.336465 10.261724 8.868430 43 H 3.384921 5.977167 7.565898 9.705015 9.097607 41 42 43 41 H 0.000000 42 H 6.518899 0.000000 43 H 6.741989 1.784348 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3401426 0.0577700 0.0549424 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.0984580747 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2815.0536976945 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.00D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-19779.chk" B after Tr= 0.000906 -0.000526 0.000267 Rot= 1.000000 0.000009 -0.000002 -0.000035 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36603147. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2519. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2308 1634. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2519. Iteration 1 A^-1*A deviation from orthogonality is 1.73D-15 for 2487 1745. Error on total polarization charges = 0.01016 SCF Done: E(RAPFD) = -1753.59186298 A.U. after 8 cycles NFock= 8 Conv=0.27D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000007377 0.000015403 -0.000012643 2 9 -0.000002512 0.000006655 0.000002094 3 9 -0.000006661 0.000001639 -0.000008004 4 8 0.000015353 0.000032785 -0.000001882 5 1 -0.000015946 -0.000002624 -0.000001261 6 7 -0.000025686 -0.000001818 0.000010170 7 7 -0.000000446 0.000014484 0.000008024 8 7 -0.000005457 0.000012470 0.000001068 9 7 -0.000005372 -0.000003426 0.000020370 10 7 -0.000005449 -0.000005095 -0.000008985 11 6 0.000010673 -0.000017676 0.000015500 12 6 0.000022412 -0.000008237 -0.000017268 13 6 0.000010982 0.000008777 -0.000013771 14 6 -0.000006349 -0.000049303 0.000004576 15 6 -0.000007800 0.000035711 -0.000017461 16 6 -0.000009712 -0.000024126 0.000003982 17 6 0.000011607 0.000009675 0.000012614 18 6 -0.000002929 -0.000006820 -0.000006605 19 6 -0.000007443 0.000003566 -0.000013975 20 6 0.000013724 -0.000012201 0.000021971 21 6 0.000002837 0.000009510 0.000010556 22 6 -0.000002962 -0.000022045 -0.000006796 23 6 -0.000010748 -0.000009200 0.000022007 24 6 0.000008379 0.000013325 -0.000027835 25 6 0.000001933 -0.000005383 -0.000001214 26 6 -0.000004257 0.000006505 0.000012254 27 6 0.000002908 -0.000006239 -0.000015306 28 6 -0.000007270 0.000003349 -0.000000147 29 6 0.000002319 -0.000011333 -0.000004320 30 6 -0.000003234 0.000009632 0.000005538 31 6 0.000012008 0.000006734 0.000013079 32 1 -0.000000675 0.000000786 0.000002373 33 1 0.000001870 -0.000005173 -0.000006038 34 1 0.000004236 0.000001258 -0.000006062 35 1 0.000004291 0.000005957 0.000000913 36 1 0.000002293 -0.000002625 0.000003016 37 1 -0.000000052 0.000001447 -0.000001047 38 1 0.000001212 -0.000003295 -0.000002117 39 1 -0.000001100 -0.000001312 0.000002707 40 1 -0.000000363 0.000002495 0.000001646 41 1 0.000001664 -0.000001275 -0.000000528 42 1 -0.000005550 0.000001976 0.000002957 43 1 -0.000000106 -0.000004933 -0.000004150 ------------------------------------------------------------------- Cartesian Forces: Max 0.000049303 RMS 0.000011262 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000029155 RMS 0.000005817 Search for a local minimum. Step number 24 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 DE= -3.97D-08 DEPred=-4.37D-08 R= 9.09D-01 Trust test= 9.09D-01 RLast= 2.76D-03 DXMaxT set to 3.93D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 0 1 ITU= 0 -1 1 0 Eigenvalues --- 0.00031 0.00322 0.00527 0.00641 0.01124 Eigenvalues --- 0.01284 0.01425 0.01563 0.01591 0.01794 Eigenvalues --- 0.01822 0.01849 0.02018 0.02034 0.02062 Eigenvalues --- 0.02068 0.02123 0.02127 0.02165 0.02166 Eigenvalues --- 0.02171 0.02188 0.02195 0.02200 0.02237 Eigenvalues --- 0.02261 0.02306 0.02400 0.02437 0.02497 Eigenvalues --- 0.02556 0.03336 0.04167 0.04720 0.05486 Eigenvalues --- 0.05549 0.06193 0.06422 0.07255 0.07585 Eigenvalues --- 0.08064 0.08454 0.09356 0.11891 0.12829 Eigenvalues --- 0.15336 0.15738 0.15802 0.15971 0.15999 Eigenvalues --- 0.16002 0.16004 0.16014 0.16039 0.16078 Eigenvalues --- 0.16110 0.16516 0.19356 0.22041 0.22103 Eigenvalues --- 0.23003 0.23160 0.23500 0.23726 0.23991 Eigenvalues --- 0.24061 0.24330 0.24689 0.24954 0.25013 Eigenvalues --- 0.25120 0.25230 0.25738 0.25895 0.26142 Eigenvalues --- 0.27345 0.29192 0.32784 0.33845 0.34364 Eigenvalues --- 0.34521 0.34912 0.35073 0.35270 0.35305 Eigenvalues --- 0.35328 0.35384 0.35398 0.35584 0.35737 Eigenvalues --- 0.35914 0.36021 0.36417 0.38785 0.40176 Eigenvalues --- 0.40836 0.41230 0.41607 0.41937 0.42341 Eigenvalues --- 0.43732 0.44388 0.44721 0.45407 0.45804 Eigenvalues --- 0.46437 0.46472 0.46862 0.47142 0.48642 Eigenvalues --- 0.48794 0.51241 0.51518 0.52253 0.53295 Eigenvalues --- 0.54061 0.54463 0.55783 0.56236 0.58072 Eigenvalues --- 0.60179 0.68342 1.26404 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-3.51722499D-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: 1.21730 -0.44188 0.22457 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00051797 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35882 -0.00001 0.00001 -0.00009 -0.00008 3.35875 R2 3.18047 0.00001 0.00001 0.00002 0.00003 3.18050 R3 2.55282 -0.00000 0.00000 0.00000 0.00000 2.55283 R4 2.60161 -0.00001 0.00001 -0.00007 -0.00006 2.60155 R5 1.82758 0.00002 0.00000 0.00003 0.00003 1.82761 R6 2.66591 -0.00003 -0.00000 -0.00008 -0.00009 2.66583 R7 2.56888 -0.00000 -0.00000 -0.00001 -0.00001 2.56887 R8 2.49577 -0.00002 -0.00001 -0.00001 -0.00002 2.49575 R9 2.55402 -0.00001 -0.00000 -0.00000 -0.00001 2.55402 R10 2.49501 0.00000 0.00000 -0.00000 -0.00000 2.49501 R11 2.54378 0.00002 0.00001 0.00002 0.00003 2.54381 R12 2.71916 -0.00001 -0.00001 -0.00001 -0.00002 2.71914 R13 2.53808 0.00001 0.00000 0.00002 0.00003 2.53810 R14 2.52575 -0.00002 -0.00001 -0.00003 -0.00003 2.52572 R15 2.19766 -0.00001 -0.00000 -0.00001 -0.00001 2.19766 R16 2.04383 -0.00000 -0.00000 -0.00000 -0.00000 2.04383 R17 2.04018 0.00000 0.00000 0.00000 0.00000 2.04018 R18 2.92948 0.00001 0.00001 0.00007 0.00008 2.92956 R19 2.05532 0.00000 0.00000 0.00001 0.00001 2.05533 R20 2.06432 0.00000 -0.00000 0.00000 0.00000 2.06432 R21 2.94734 0.00002 0.00001 0.00004 0.00005 2.94738 R22 2.79070 0.00001 0.00001 -0.00002 -0.00001 2.79069 R23 2.64000 0.00001 0.00000 0.00001 0.00001 2.64001 R24 2.63688 -0.00001 -0.00001 -0.00001 -0.00002 2.63686 R25 2.62387 -0.00000 -0.00000 0.00001 0.00001 2.62387 R26 2.04770 -0.00000 -0.00000 0.00000 -0.00000 2.04770 R27 2.64113 -0.00001 -0.00000 -0.00003 -0.00003 2.64110 R28 2.61931 -0.00001 -0.00000 -0.00001 -0.00001 2.61930 R29 2.06126 -0.00000 -0.00000 0.00000 0.00000 2.06126 R30 2.58916 0.00001 -0.00000 0.00004 0.00004 2.58920 R31 2.60899 -0.00000 -0.00000 -0.00000 -0.00000 2.60898 R32 2.04987 -0.00000 -0.00000 0.00000 -0.00000 2.04987 R33 2.65841 0.00000 -0.00000 0.00001 0.00001 2.65842 R34 2.04531 -0.00000 -0.00000 -0.00000 -0.00000 2.04531 R35 2.77628 0.00000 0.00000 -0.00000 -0.00000 2.77628 R36 2.64939 0.00000 -0.00000 0.00000 0.00000 2.64939 R37 2.65120 0.00000 0.00000 0.00000 0.00000 2.65120 R38 2.62070 -0.00001 -0.00000 -0.00001 -0.00002 2.62068 R39 2.05005 0.00000 0.00000 0.00001 0.00001 2.05006 R40 2.64896 0.00000 0.00000 0.00000 0.00000 2.64896 R41 2.04999 0.00000 0.00000 0.00001 0.00001 2.05000 R42 2.65073 -0.00000 0.00000 -0.00001 -0.00001 2.65072 R43 2.70191 0.00000 -0.00000 0.00002 0.00001 2.70193 R44 2.61842 -0.00000 -0.00000 0.00000 -0.00000 2.61842 R45 2.05034 0.00000 0.00000 0.00001 0.00001 2.05035 R46 2.04958 0.00000 0.00000 0.00000 0.00000 2.04959 A1 1.55078 -0.00000 -0.00000 0.00002 0.00002 1.55079 A2 1.90319 0.00000 -0.00001 -0.00001 -0.00002 1.90317 A3 1.78726 -0.00000 -0.00001 -0.00001 -0.00001 1.78725 A4 1.78481 -0.00002 -0.00001 -0.00002 -0.00003 1.78478 A5 1.91698 0.00001 0.00000 0.00001 0.00001 1.91699 A6 2.11077 -0.00001 -0.00001 -0.00001 -0.00002 2.11076 A7 2.24775 0.00000 0.00000 -0.00002 -0.00002 2.24773 A8 1.95537 -0.00000 -0.00001 -0.00001 -0.00002 1.95535 A9 2.01085 0.00001 0.00001 0.00003 0.00004 2.01088 A10 2.15098 -0.00001 -0.00000 -0.00001 -0.00001 2.15097 A11 2.12131 -0.00001 -0.00001 -0.00001 -0.00002 2.12129 A12 1.92477 -0.00000 0.00000 -0.00000 -0.00000 1.92477 A13 2.21998 -0.00001 -0.00001 -0.00004 -0.00005 2.21993 A14 2.13843 0.00001 0.00000 0.00004 0.00005 2.13848 A15 1.92905 0.00000 -0.00001 0.00004 0.00003 1.92908 A16 1.88111 0.00000 0.00001 0.00003 0.00003 1.88114 A17 1.91695 -0.00000 0.00000 -0.00004 -0.00004 1.91692 A18 1.92915 -0.00001 -0.00001 -0.00005 -0.00006 1.92909 A19 1.89018 0.00000 -0.00001 0.00002 0.00001 1.89019 A20 1.91759 0.00000 0.00001 0.00001 0.00002 1.91761 A21 1.82784 0.00001 -0.00001 0.00007 0.00006 1.82791 A22 1.95652 -0.00001 -0.00000 -0.00002 -0.00002 1.95650 A23 1.95925 0.00000 -0.00000 -0.00001 -0.00001 1.95924 A24 1.90638 -0.00000 -0.00002 -0.00006 -0.00008 1.90630 A25 1.93721 -0.00001 -0.00002 -0.00010 -0.00012 1.93709 A26 1.87686 0.00001 0.00006 0.00010 0.00016 1.87702 A27 2.08510 -0.00002 -0.00001 -0.00006 -0.00007 2.08503 A28 2.12850 0.00001 0.00001 0.00001 0.00002 2.12851 A29 2.06493 0.00001 0.00001 0.00005 0.00005 2.06499 A30 2.07155 -0.00001 -0.00000 -0.00004 -0.00004 2.07151 A31 2.13411 0.00001 -0.00002 0.00004 0.00003 2.13413 A32 2.07594 0.00000 0.00002 -0.00001 0.00001 2.07595 A33 2.06494 0.00000 0.00000 -0.00000 -0.00000 2.06494 A34 2.09046 -0.00001 -0.00001 -0.00003 -0.00003 2.09043 A35 2.12704 0.00001 0.00001 0.00003 0.00004 2.12708 A36 2.07954 -0.00000 -0.00001 -0.00001 -0.00002 2.07953 A37 2.06065 0.00001 0.00001 0.00005 0.00005 2.06071 A38 2.14222 -0.00000 0.00000 -0.00004 -0.00004 2.14219 A39 2.07207 0.00000 0.00001 0.00002 0.00003 2.07209 A40 2.04637 0.00001 0.00001 0.00004 0.00005 2.04642 A41 2.08812 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3.13121 -0.00000 -0.00004 0.00000 -0.00004 3.13117 D5 -2.88335 -0.00000 -0.00023 0.00015 -0.00008 -2.88344 D6 -0.81845 -0.00000 -0.00027 0.00011 -0.00015 -0.81860 D7 1.29636 0.00000 -0.00020 0.00023 0.00003 1.29639 D8 0.00341 -0.00001 0.00004 -0.00014 -0.00010 0.00331 D9 3.13553 -0.00000 0.00004 -0.00011 -0.00007 3.13546 D10 -0.01078 0.00001 -0.00012 0.00029 0.00017 -0.01061 D11 3.13062 0.00000 0.00000 0.00004 0.00004 3.13066 D12 -0.01168 0.00000 -0.00012 0.00025 0.00012 -0.01155 D13 -3.03154 0.00000 -0.00008 0.00038 0.00030 -3.03124 D14 0.00510 0.00000 0.00005 -0.00006 -0.00002 0.00509 D15 -3.12720 -0.00000 0.00005 -0.00009 -0.00004 -3.12724 D16 0.01489 -0.00001 0.00016 -0.00036 -0.00020 0.01470 D17 -3.12652 -0.00000 0.00005 -0.00012 -0.00007 -3.12659 D18 3.02246 -0.00001 0.00012 -0.00050 -0.00039 3.02208 D19 -0.11895 -0.00000 0.00000 -0.00026 -0.00026 -0.11921 D20 1.75543 -0.00000 -0.00002 -0.00014 -0.00016 1.75527 D21 -0.35446 0.00000 -0.00001 -0.00011 -0.00012 -0.35459 D22 -2.44321 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0.00000 -0.00013 -0.00013 -3.12164 D41 1.93254 0.00000 -0.00006 -0.00010 -0.00016 1.93238 D42 -1.10375 0.00000 -0.00002 -0.00009 -0.00012 -1.10387 D43 -2.24682 -0.00000 -0.00007 -0.00019 -0.00026 -2.24708 D44 1.00007 -0.00000 -0.00003 -0.00018 -0.00022 0.99986 D45 0.14700 0.00000 0.00016 -0.00001 0.00015 0.14715 D46 -3.00472 0.00000 0.00012 -0.00006 0.00007 -3.00466 D47 -1.89199 -0.00000 0.00018 -0.00003 0.00016 -1.89183 D48 1.23947 -0.00000 0.00015 -0.00008 0.00007 1.23955 D49 2.30695 0.00000 0.00019 0.00003 0.00023 2.30717 D50 -0.84478 0.00000 0.00016 -0.00001 0.00014 -0.84463 D51 -3.06630 0.00000 0.00004 0.00002 0.00005 -3.06625 D52 0.01413 -0.00000 0.00003 -0.00009 -0.00006 0.01406 D53 -0.02618 0.00000 0.00000 0.00001 0.00001 -0.02616 D54 3.05425 -0.00000 -0.00000 -0.00010 -0.00010 3.05414 D55 0.01670 -0.00000 -0.00006 -0.00003 -0.00008 0.01662 D56 3.10847 -0.00000 -0.00007 -0.00001 -0.00008 3.10839 D57 -3.02076 0.00000 -0.00002 -0.00001 -0.00003 -3.02080 D58 0.07101 -0.00000 -0.00004 0.00000 -0.00003 0.07097 D59 3.13603 0.00000 0.00002 -0.00001 0.00001 3.13605 D60 -0.04711 0.00000 0.00003 0.00001 0.00004 -0.04707 D61 0.05354 0.00000 0.00003 0.00010 0.00013 0.05366 D62 -3.12961 0.00000 0.00004 0.00011 0.00015 -3.12946 D63 -3.10506 -0.00000 -0.00002 -0.00003 -0.00005 -3.10511 D64 0.07741 -0.00000 -0.00005 -0.00004 -0.00009 0.07732 D65 0.07868 -0.00000 -0.00004 -0.00004 -0.00008 0.07860 D66 -3.02204 -0.00000 -0.00006 -0.00005 -0.00011 -3.02216 D67 -0.03456 0.00000 0.00000 0.00005 0.00006 -0.03450 D68 3.06416 0.00000 0.00003 0.00006 0.00010 3.06426 D69 3.05063 -0.00000 0.00002 -0.00002 0.00000 3.05063 D70 -0.04000 0.00000 0.00003 -0.00003 -0.00000 -0.04000 D71 0.06082 0.00000 -0.00006 0.00000 -0.00006 0.06075 D72 3.13979 0.00000 -0.00007 -0.00003 -0.00009 3.13970 D73 -3.07081 0.00000 -0.00003 0.00005 0.00002 -3.07079 D74 0.00817 0.00000 -0.00003 0.00002 -0.00001 0.00815 D75 0.00535 0.00000 -0.00000 0.00005 0.00005 0.00540 D76 3.13528 0.00000 -0.00003 0.00002 -0.00000 3.13528 D77 -3.12308 -0.00000 0.00006 -0.00001 0.00005 -3.12303 D78 0.00685 -0.00000 0.00004 -0.00004 -0.00000 0.00685 D79 -3.01623 -0.00000 0.00048 0.00010 0.00058 -3.01566 D80 0.12264 0.00000 0.00047 0.00012 0.00058 0.12322 D81 0.13766 0.00000 0.00050 0.00013 0.00063 0.13829 D82 -3.00665 0.00000 0.00049 0.00015 0.00064 -3.00601 D83 -3.14096 0.00000 -0.00000 0.00003 0.00003 -3.14093 D84 0.01074 0.00000 0.00003 0.00005 0.00008 0.01083 D85 0.00336 0.00000 0.00001 0.00001 0.00002 0.00338 D86 -3.12812 0.00000 0.00004 0.00004 0.00008 -3.12805 D87 3.14111 -0.00000 -0.00000 -0.00003 -0.00003 3.14108 D88 0.00121 -0.00000 0.00001 -0.00003 -0.00003 0.00119 D89 -0.00315 -0.00000 -0.00001 -0.00001 -0.00002 -0.00317 D90 3.14015 -0.00000 -0.00000 -0.00002 -0.00002 3.14013 D91 -0.00137 -0.00000 -0.00000 0.00000 -0.00000 -0.00137 D92 -3.13954 0.00000 0.00001 0.00000 0.00001 -3.13953 D93 3.13033 -0.00000 -0.00003 -0.00002 -0.00006 3.13028 D94 -0.00784 -0.00000 -0.00002 -0.00002 -0.00004 -0.00788 D95 -0.00087 0.00000 -0.00000 -0.00001 -0.00002 -0.00089 D96 -3.14084 0.00000 0.00000 -0.00002 -0.00002 -3.14085 D97 3.13732 -0.00000 -0.00002 -0.00002 -0.00003 3.13729 D98 -0.00265 0.00000 -0.00001 -0.00002 -0.00003 -0.00268 D99 0.00108 -0.00000 0.00000 0.00001 0.00002 0.00110 D100 3.14139 0.00000 -0.00000 0.00001 0.00001 3.14139 D101 3.14104 -0.00000 -0.00000 0.00002 0.00002 3.14106 D102 -0.00184 -0.00000 -0.00001 0.00001 0.00001 -0.00183 D103 0.00095 0.00000 0.00001 -0.00000 0.00000 0.00095 D104 3.14082 0.00000 -0.00000 0.00000 0.00000 3.14082 D105 -3.13935 -0.00000 0.00001 0.00000 0.00001 -3.13934 D106 0.00052 0.00000 0.00000 0.00001 0.00001 0.00053 Item Value Threshold Converged? Maximum Force 0.000029 0.000002 NO RMS Force 0.000006 0.000001 NO Maximum Displacement 0.002736 0.000006 NO RMS Displacement 0.000518 0.000004 NO Predicted change in Energy=-1.694085D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.179823 5.338985 7.760132 2 9 0 -0.060661 7.397638 1.226362 3 9 0 2.934330 10.140206 4.857442 4 8 0 2.661363 5.911363 5.074969 5 1 0 1.713527 5.731470 5.007221 6 7 0 4.870210 6.188666 1.586950 7 7 0 4.825264 8.208620 2.605846 8 7 0 4.671895 7.215242 3.509341 9 7 0 1.846516 7.719316 8.777363 10 7 0 -0.025404 9.143440 16.002506 11 6 0 4.943459 7.541268 1.472763 12 6 0 4.690333 6.022909 2.884794 13 6 0 4.371088 7.507181 4.885835 14 6 0 2.859966 7.304989 5.166758 15 6 0 2.030615 8.087243 4.102389 16 6 0 1.298541 7.379612 3.145815 17 6 0 0.639599 8.089883 2.151218 18 6 0 0.644287 9.487034 2.115611 19 6 0 1.402160 10.183488 3.043931 20 6 0 2.091371 9.477090 3.994342 21 6 0 2.493249 7.835935 6.495089 22 6 0 2.160553 7.110868 7.621894 23 6 0 1.773949 5.495185 9.386022 24 6 0 1.637675 6.843134 9.764814 25 6 0 1.283042 7.313424 11.110712 26 6 0 1.204309 6.432159 12.198266 27 6 0 0.866836 6.898678 13.459893 28 6 0 0.604487 8.262965 13.646591 29 6 0 0.682927 9.154157 12.566224 30 6 0 1.020748 8.677168 11.309934 31 6 0 0.257095 8.748280 14.945863 32 1 0 5.096321 8.049269 0.530258 33 1 0 4.570441 5.089006 3.413020 34 1 0 1.273400 6.296589 3.121133 35 1 0 0.015048 9.983723 1.375919 36 1 0 2.488924 8.913869 6.616385 37 1 0 1.638114 4.616492 10.003181 38 1 0 1.414547 5.375193 12.073722 39 1 0 0.808426 6.215139 14.300240 40 1 0 0.478433 10.208893 12.717669 41 1 0 1.084004 9.356023 10.466430 42 1 0 4.660083 8.538038 5.077569 43 1 0 4.934106 6.836171 5.538583 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.207494 0.000000 3 F 5.660973 5.447604 0.000000 4 O 2.787399 4.942692 4.243224 0.000000 5 H 2.819573 4.496527 4.577090 0.967132 0.000000 6 N 6.787364 5.089708 5.482556 4.137896 4.676744 7 N 6.465278 5.141296 3.518002 4.007047 4.646050 8 N 5.272569 5.257599 3.659498 2.862435 3.632790 9 N 2.609948 7.794768 4.733902 4.200046 4.264175 10 N 9.342036 14.878962 11.574369 11.707950 11.643097 11 C 7.212401 5.012240 4.716686 4.565133 5.118615 12 C 5.526240 5.216533 4.891525 2.987647 3.667562 13 C 4.214771 5.748403 2.999650 2.346395 3.198518 14 C 3.324658 4.905647 2.853010 1.410696 1.953391 15 C 4.577583 3.622226 2.366741 2.465403 2.543410 16 C 5.121790 2.352032 3.636806 2.781128 2.520598 17 C 6.434255 1.350898 4.097958 4.169149 3.856447 18 C 7.171108 2.377665 3.631607 5.060812 4.858903 19 C 6.805624 3.633781 2.374499 4.895076 4.875646 20 C 5.595794 4.076405 1.376679 3.769225 3.898508 21 C 2.816616 5.871460 2.861137 2.397703 2.692673 22 C 1.777372 6.776345 4.173466 2.859449 2.989830 23 C 1.683049 8.577014 6.590201 4.421073 4.385588 24 C 2.564204 8.723359 6.052628 4.889865 4.886333 25 C 3.991117 9.975621 7.058388 6.347892 6.319850 26 C 4.673723 11.086702 8.404182 7.289416 7.243024 27 C 6.053417 12.278782 9.422537 8.631458 8.574785 28 C 6.758827 12.468091 9.284468 9.123238 9.070675 29 C 6.316230 11.499163 8.091133 8.399335 8.361546 30 C 5.008794 10.221793 6.887447 7.015417 6.991514 31 C 8.182598 13.789486 10.530019 10.548135 10.488039 32 H 8.253646 5.244392 5.269796 5.581583 6.071136 33 H 4.967386 5.617682 5.502530 2.661376 3.334095 34 H 4.822750 2.565577 4.532863 2.427409 2.017523 35 H 8.186453 2.591512 4.546174 6.104922 5.844043 36 H 3.766098 6.152373 2.190017 3.379459 3.649426 37 H 2.417999 9.362327 7.659650 5.197211 5.119422 38 H 4.381098 11.132463 8.780079 7.129135 7.081791 39 H 6.739539 13.155983 10.444714 9.414418 9.349511 40 H 7.154573 11.842462 8.235249 9.035752 9.001321 41 H 4.966031 9.514430 5.958137 6.589506 6.583058 42 H 4.856107 6.198203 2.365083 3.300653 4.069885 43 H 3.842255 6.622551 3.921697 2.497113 3.445989 6 7 8 9 10 6 N 0.000000 7 N 2.262826 0.000000 8 N 2.188327 1.351527 0.000000 9 N 7.949066 6.870224 5.999076 0.000000 10 N 15.508255 14.278423 13.485612 7.598349 0.000000 11 C 1.359388 1.320305 2.080310 7.935990 15.439235 12 C 1.320693 2.207566 1.346127 6.759250 14.284616 13 C 3.587512 2.428300 1.438905 4.643539 12.065938 14 C 4.254678 3.352196 2.457269 3.772958 11.363041 15 C 4.242090 3.172450 2.844021 4.693042 12.122523 16 C 4.074953 3.662867 3.396865 5.668333 13.044478 17 C 4.672376 4.211956 4.343835 6.745351 13.907207 18 C 5.386756 4.399459 4.829612 6.996364 13.907278 19 C 5.487146 3.976137 4.440525 6.256344 13.078391 20 C 4.932668 3.318299 3.465586 5.101668 12.197871 21 C 5.696777 4.550098 3.747859 2.375003 9.921904 22 C 6.679315 5.785022 4.819836 1.343107 8.896315 23 C 8.419815 7.914799 6.774369 2.307052 7.766935 24 C 8.817884 7.954628 6.962464 1.336551 6.853177 25 C 10.238892 9.256428 8.323149 2.434496 5.384295 26 C 11.229343 10.405846 9.388012 3.711034 4.830681 27 C 12.549817 11.627357 10.657963 4.853793 3.507125 28 C 12.958937 11.820151 10.972938 5.054461 2.592747 29 C 12.119074 10.828764 10.084562 4.215232 3.508544 30 C 10.749298 9.510784 8.735980 2.830775 4.830329 31 C 14.362904 13.169489 12.354542 6.452552 1.162949 32 H 2.151643 2.099269 3.122607 8.870448 16.334618 33 H 2.152590 3.232407 2.130833 6.566161 14.001978 34 H 3.911829 4.066586 3.541807 5.860507 13.255988 35 H 6.166003 5.272750 5.822560 7.953816 14.650760 36 H 6.196166 4.694708 4.159858 2.551366 9.719764 37 H 9.151565 8.819404 7.624126 3.342691 7.697561 38 H 11.071393 10.454758 9.345839 4.067860 5.631029 39 H 13.346405 12.524688 11.505220 5.817418 3.488256 40 H 12.623107 11.186823 10.551795 4.857536 3.489870 41 H 10.159364 8.780794 8.115232 2.472485 5.650143 42 H 4.212852 2.499043 2.051649 4.719634 11.902712 43 H 4.004840 3.239816 2.080930 4.561015 11.807367 11 12 13 14 15 11 C 0.000000 12 C 2.088855 0.000000 13 C 3.460900 2.511801 0.000000 14 C 4.247631 3.193952 1.550254 0.000000 15 C 3.962030 3.580239 2.535365 1.559689 0.000000 16 C 4.013809 3.662380 3.533340 2.554962 1.397035 17 C 4.391410 4.606404 4.662797 3.826169 2.396247 18 C 4.762577 5.381663 5.048069 4.356611 2.797964 19 C 4.689423 5.305452 4.401110 3.862299 2.430953 20 C 4.270851 4.462854 3.142039 2.585212 1.395364 21 C 5.595901 4.598746 2.494806 1.476769 2.449938 22 C 6.763255 5.479376 3.539710 2.560186 3.654738 23 C 8.766523 7.144912 5.571799 4.717734 5.890792 24 C 8.953977 7.571405 5.631780 4.780107 5.810789 25 C 10.312159 8.996710 6.951451 6.149581 7.090434 26 C 11.412614 9.952919 8.040883 7.276340 8.304535 27 C 12.677660 11.279132 9.282485 8.538954 9.504207 28 C 12.944095 11.727245 9.566052 8.826804 9.651762 29 C 11.992432 10.935909 8.677756 7.931647 8.636613 30 C 10.651190 9.565246 7.339121 6.557759 7.301818 31 C 14.315841 13.135853 10.939353 10.221982 11.007419 32 H 1.081549 3.132858 4.448693 5.201190 4.707454 33 H 3.149179 1.079616 2.838396 3.303317 3.989407 34 H 4.211375 3.436013 3.765020 2.778245 2.177769 35 H 5.501290 6.310550 6.117831 5.444230 3.884943 36 H 5.862220 5.208515 2.918239 2.197177 2.685803 37 H 9.604564 7.871817 6.481703 5.666739 6.857079 38 H 11.380923 9.776845 8.059294 7.315702 8.442565 39 H 13.542572 12.058962 10.148545 9.424281 10.440052 40 H 12.389535 11.486862 9.153668 8.433304 9.007426 41 H 9.953631 9.033076 6.735442 5.953764 6.557964 42 H 3.750796 3.336922 1.087633 2.183754 2.840474 43 H 4.126516 2.786291 1.092394 2.158726 3.472477 16 17 18 19 20 16 C 0.000000 17 C 1.388493 0.000000 18 C 2.435282 1.397612 0.000000 19 C 2.807640 2.400337 1.386072 0.000000 20 C 2.397497 2.725636 2.371451 1.370143 0.000000 21 C 3.585135 4.729664 5.032356 4.314160 3.018051 22 C 4.566242 5.761950 6.185820 5.565420 4.331619 23 C 6.535844 7.769273 8.370775 7.895603 6.710182 24 C 6.649358 7.779292 8.153976 7.508909 6.359396 25 C 7.965187 9.016066 9.276013 8.562968 7.481816 26 C 9.102384 10.198535 10.550156 9.895123 8.795615 27 C 10.334305 11.373511 11.637949 10.934753 9.886574 28 C 10.560696 11.496730 11.595836 10.804679 9.841282 29 C 9.605837 10.469332 10.455984 9.604733 8.692823 30 C 8.271254 9.185437 9.237595 8.410783 7.436665 31 C 11.924722 12.817283 12.857334 12.042716 11.127963 32 H 4.659691 4.742524 4.939750 4.951795 4.802945 33 H 4.002949 5.103814 6.036605 6.010655 5.073362 34 H 1.083596 2.135028 3.403792 3.889798 3.398111 35 H 3.400188 2.139575 1.090773 2.178589 3.379931 36 H 3.976910 4.902721 4.897772 3.944037 2.711158 37 H 7.400920 8.643773 9.323285 8.915060 7.741900 38 H 9.150883 10.316306 10.801134 10.230199 9.086255 39 H 11.225747 12.293978 12.617346 11.950097 10.885670 40 H 10.014879 10.778036 10.627898 9.717774 8.901322 41 H 7.585751 8.422788 8.363413 7.475253 6.551135 42 H 4.046429 4.992860 5.079409 4.178187 2.941679 43 H 4.386115 5.611490 6.094781 5.468315 4.176156 21 22 23 24 25 21 C 0.000000 22 C 1.380615 0.000000 23 C 3.788667 2.423230 0.000000 24 C 3.522608 2.221979 1.406776 0.000000 25 C 4.800167 3.603180 2.553730 1.469142 0.000000 26 C 6.013167 4.724217 3.018463 2.505672 1.401998 27 C 7.213333 5.983391 4.403302 3.775035 2.421548 28 C 7.409033 6.328163 5.213510 4.260468 2.791549 29 C 6.470986 5.550208 4.969113 3.755032 2.422179 30 C 5.104769 4.165824 3.793911 2.476222 1.402956 31 C 8.789104 7.742403 6.617802 5.690242 4.221346 32 H 6.511582 7.732440 9.797248 9.934487 11.270696 33 H 4.621633 5.254532 6.607731 7.212723 8.660802 34 H 3.903997 4.659070 6.335743 6.676070 8.054031 35 H 6.079505 7.201992 9.348928 9.103284 10.173716 36 H 1.084746 2.090379 4.457519 3.863311 4.920828 37 H 4.837643 3.487891 1.082330 2.239365 2.937030 38 H 6.191930 4.836100 2.714276 2.745121 2.168276 39 H 8.147760 6.872473 5.059654 4.653184 3.406549 40 H 6.957796 6.196306 5.915849 4.625097 3.407850 41 H 4.479754 3.780353 4.068092 2.667101 2.151029 42 H 2.682812 3.841621 6.012611 5.829058 7.021603 43 H 2.805747 3.479690 5.156320 5.359808 6.678822 26 27 28 29 30 26 C 0.000000 27 C 1.386806 0.000000 28 C 2.410245 1.401771 0.000000 29 C 2.795801 2.433034 1.402701 0.000000 30 C 2.421341 2.794467 2.409316 1.385607 0.000000 31 C 3.716305 2.449677 1.429797 2.451275 3.715940 32 H 12.405854 13.652394 13.865801 12.867141 11.541489 33 H 9.503444 10.859616 11.424919 10.743341 9.372111 34 H 9.078408 10.364254 10.728436 9.885550 8.531556 35 H 11.452124 12.500619 12.404751 11.240871 10.069914 36 H 6.242315 7.316130 7.307432 6.222535 4.923511 37 H 2.881533 4.213324 5.257336 5.298300 4.310201 38 H 1.084845 2.131306 3.386641 3.880514 3.411962 39 H 2.149911 1.084813 2.159268 3.414731 3.879253 40 H 3.880772 3.414568 2.159959 1.084998 2.149885 41 H 3.400399 3.878986 3.396784 2.147266 1.084594 42 H 8.190325 9.345565 9.484285 8.501608 7.218482 43 H 7.643689 8.904704 9.301674 8.534245 7.211944 31 32 33 34 35 31 C 0.000000 32 H 15.222234 0.000000 33 H 12.845299 4.165336 0.000000 34 H 12.118907 4.939560 3.523341 0.000000 35 H 13.628217 5.502417 6.989967 4.268979 0.000000 36 H 8.624887 6.677350 5.405907 4.532597 5.892974 37 H 6.588550 10.652673 7.228557 7.093542 10.289372 38 H 4.578931 12.407969 9.222219 9.000985 11.732013 39 H 2.671628 14.538311 11.573785 11.189069 13.485909 40 H 2.673430 13.210672 11.381312 10.393825 11.353446 41 H 4.595482 10.795083 8.950602 7.959233 9.174642 42 H 10.808041 4.594261 3.830741 4.507921 6.112983 43 H 10.678367 5.155699 2.775402 4.419952 7.171610 36 37 38 39 40 36 H 0.000000 37 H 5.537302 0.000000 38 H 6.592346 2.216472 0.000000 39 H 8.315578 4.659267 2.455662 0.000000 40 H 6.553230 6.323627 4.965443 4.308537 0.000000 41 H 4.122153 4.794246 4.305770 4.963789 2.482374 42 H 2.687589 6.983730 8.335661 10.261032 8.868432 43 H 3.384878 5.976888 7.565038 9.704306 9.097668 41 42 43 41 H 0.000000 42 H 6.518993 0.000000 43 H 6.742153 1.784369 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3401861 0.0577685 0.0549406 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.1092391569 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2815.0644770930 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.00D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-19779.chk" B after Tr= -0.000539 0.000310 -0.000190 Rot= 1.000000 -0.000005 0.000003 0.000020 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 380. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2888 229. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 380. Iteration 1 A^-1*A deviation from orthogonality is 2.46D-15 for 3238 3183. Error on total polarization charges = 0.01016 SCF Done: E(RAPFD) = -1753.59186300 A.U. after 7 cycles NFock= 7 Conv=0.63D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001549 0.000000688 -0.000006898 2 9 -0.000002170 0.000002100 -0.000000471 3 9 0.000004714 0.000006443 0.000003103 4 8 0.000002688 0.000008213 -0.000004065 5 1 -0.000000815 -0.000000590 0.000000665 6 7 -0.000001273 0.000001721 0.000009733 7 7 -0.000012973 -0.000000101 -0.000000156 8 7 0.000005344 0.000002640 0.000008410 9 7 -0.000001456 -0.000001757 0.000006847 10 7 -0.000004052 -0.000001490 -0.000000709 11 6 0.000009345 -0.000002977 -0.000002754 12 6 -0.000006844 -0.000002907 -0.000009680 13 6 0.000008488 0.000001980 -0.000005286 14 6 0.000008323 -0.000019832 0.000000214 15 6 -0.000003418 0.000019852 -0.000004458 16 6 -0.000005092 -0.000007290 -0.000001738 17 6 0.000004510 -0.000001691 0.000006650 18 6 -0.000000561 0.000005488 -0.000001818 19 6 0.000002862 0.000000997 -0.000002183 20 6 -0.000008016 -0.000011695 -0.000000739 21 6 -0.000001870 0.000009096 0.000006960 22 6 -0.000002512 -0.000005274 -0.000002048 23 6 -0.000002838 -0.000001443 0.000011701 24 6 0.000002613 0.000003661 -0.000014551 25 6 -0.000000449 -0.000004649 0.000002328 26 6 -0.000001055 0.000001848 0.000004569 27 6 0.000000851 -0.000005329 -0.000004767 28 6 -0.000005059 0.000002746 0.000003715 29 6 0.000001189 -0.000003082 -0.000003818 30 6 -0.000001486 0.000005485 0.000003797 31 6 0.000009235 0.000000058 -0.000000549 32 1 0.000000331 0.000000990 0.000001041 33 1 -0.000000677 -0.000001037 -0.000001502 34 1 0.000002178 0.000001909 -0.000001512 35 1 0.000002711 0.000001222 0.000000444 36 1 0.000001504 -0.000001812 -0.000000401 37 1 -0.000000597 0.000000898 -0.000001108 38 1 -0.000000612 -0.000000684 -0.000000475 39 1 -0.000000757 -0.000000463 0.000000182 40 1 0.000000162 0.000000192 0.000000627 41 1 0.000000798 -0.000001108 0.000000088 42 1 -0.000002129 -0.000001086 0.000000728 43 1 -0.000002687 -0.000001926 -0.000000117 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019852 RMS 0.000005005 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010495 RMS 0.000002292 Search for a local minimum. Step number 25 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 DE= -1.92D-08 DEPred=-1.69D-08 R= 1.13D+00 Trust test= 1.13D+00 RLast= 1.63D-03 DXMaxT set to 3.93D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 0 ITU= 1 0 -1 1 0 Eigenvalues --- 0.00035 0.00326 0.00533 0.00666 0.01121 Eigenvalues --- 0.01301 0.01436 0.01564 0.01586 0.01794 Eigenvalues --- 0.01822 0.01849 0.01987 0.02020 0.02062 Eigenvalues --- 0.02063 0.02123 0.02127 0.02131 0.02165 Eigenvalues --- 0.02166 0.02182 0.02195 0.02200 0.02234 Eigenvalues --- 0.02256 0.02305 0.02406 0.02449 0.02487 Eigenvalues --- 0.02553 0.03416 0.04194 0.05228 0.05468 Eigenvalues --- 0.05641 0.06294 0.06417 0.07226 0.07342 Eigenvalues --- 0.07975 0.08454 0.09269 0.11881 0.12822 Eigenvalues --- 0.15453 0.15797 0.15847 0.15932 0.15983 Eigenvalues --- 0.16001 0.16004 0.16010 0.16039 0.16079 Eigenvalues --- 0.16137 0.16619 0.19470 0.21445 0.22045 Eigenvalues --- 0.22958 0.23084 0.23279 0.23720 0.23879 Eigenvalues --- 0.24048 0.24337 0.24682 0.24911 0.25017 Eigenvalues --- 0.25125 0.25242 0.25677 0.25902 0.26186 Eigenvalues --- 0.27345 0.29366 0.32866 0.33817 0.34193 Eigenvalues --- 0.34418 0.34914 0.35039 0.35259 0.35292 Eigenvalues --- 0.35311 0.35384 0.35404 0.35589 0.35729 Eigenvalues --- 0.35922 0.36039 0.36361 0.38469 0.40503 Eigenvalues --- 0.40773 0.41067 0.41422 0.41632 0.42342 Eigenvalues --- 0.43498 0.44158 0.44593 0.45371 0.45863 Eigenvalues --- 0.46440 0.46550 0.46792 0.47438 0.48676 Eigenvalues --- 0.48792 0.51283 0.51442 0.52251 0.53528 Eigenvalues --- 0.54011 0.54479 0.55702 0.56320 0.57889 Eigenvalues --- 0.59944 0.66284 1.26444 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-4.55475271D-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. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.08219 -0.27296 0.19077 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00021337 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35875 -0.00000 0.00002 -0.00003 -0.00001 3.35874 R2 3.18050 0.00001 0.00000 0.00002 0.00003 3.18053 R3 2.55283 0.00000 0.00000 0.00000 0.00000 2.55283 R4 2.60155 0.00001 0.00002 -0.00001 0.00001 2.60156 R5 1.82761 0.00000 -0.00000 0.00001 0.00000 1.82762 R6 2.66583 -0.00001 0.00001 -0.00004 -0.00003 2.66580 R7 2.56887 -0.00000 0.00000 -0.00001 -0.00001 2.56887 R8 2.49575 -0.00001 -0.00000 -0.00001 -0.00001 2.49574 R9 2.55402 -0.00000 -0.00000 -0.00000 -0.00000 2.55401 R10 2.49501 0.00000 0.00000 0.00000 0.00000 2.49502 R11 2.54381 0.00000 0.00000 0.00001 0.00001 2.54382 R12 2.71914 -0.00001 0.00000 -0.00001 -0.00001 2.71912 R13 2.53810 0.00000 -0.00000 0.00001 0.00000 2.53811 R14 2.52572 -0.00001 -0.00000 -0.00001 -0.00001 2.52570 R15 2.19766 -0.00000 0.00000 -0.00000 -0.00000 2.19765 R16 2.04383 -0.00000 -0.00000 -0.00000 -0.00000 2.04383 R17 2.04018 0.00000 -0.00000 0.00000 0.00000 2.04018 R18 2.92956 -0.00000 -0.00000 -0.00000 -0.00001 2.92955 R19 2.05533 -0.00000 -0.00000 -0.00000 -0.00000 2.05533 R20 2.06432 -0.00000 -0.00000 0.00000 -0.00000 2.06432 R21 2.94738 0.00001 0.00000 0.00005 0.00005 2.94744 R22 2.79069 0.00001 0.00001 0.00001 0.00002 2.79071 R23 2.64001 0.00000 0.00000 0.00001 0.00001 2.64003 R24 2.63686 -0.00000 -0.00000 -0.00002 -0.00002 2.63684 R25 2.62387 -0.00000 -0.00000 -0.00000 -0.00001 2.62386 R26 2.04770 -0.00000 -0.00000 -0.00000 -0.00000 2.04769 R27 2.64110 0.00000 0.00001 -0.00000 0.00000 2.64111 R28 2.61930 -0.00000 -0.00000 -0.00001 -0.00001 2.61929 R29 2.06126 -0.00000 -0.00000 -0.00000 -0.00000 2.06126 R30 2.58920 0.00000 -0.00001 0.00001 0.00000 2.58920 R31 2.60898 0.00000 0.00000 0.00000 0.00001 2.60899 R32 2.04987 -0.00000 -0.00000 -0.00000 -0.00000 2.04987 R33 2.65842 -0.00000 -0.00000 -0.00000 -0.00001 2.65842 R34 2.04531 -0.00000 0.00000 -0.00000 -0.00000 2.04530 R35 2.77628 0.00000 0.00000 0.00001 0.00001 2.77629 R36 2.64939 0.00000 -0.00000 0.00000 0.00000 2.64939 R37 2.65120 0.00000 0.00000 0.00000 0.00001 2.65121 R38 2.62068 -0.00000 0.00000 -0.00001 -0.00001 2.62068 R39 2.05006 0.00000 -0.00000 0.00000 0.00000 2.05006 R40 2.64896 0.00000 0.00000 0.00000 0.00001 2.64897 R41 2.05000 0.00000 -0.00000 0.00000 0.00000 2.05000 R42 2.65072 0.00000 0.00000 -0.00000 0.00000 2.65072 R43 2.70193 -0.00000 -0.00000 -0.00000 -0.00000 2.70192 R44 2.61842 -0.00000 -0.00000 -0.00000 -0.00001 2.61841 R45 2.05035 0.00000 -0.00000 0.00000 0.00000 2.05035 R46 2.04959 -0.00000 -0.00000 -0.00000 -0.00000 2.04959 A1 1.55079 -0.00000 -0.00000 0.00001 0.00000 1.55080 A2 1.90317 0.00000 0.00000 0.00001 0.00001 1.90318 A3 1.78725 0.00000 0.00000 0.00001 0.00001 1.78726 A4 1.78478 -0.00000 0.00000 0.00000 0.00000 1.78478 A5 1.91699 -0.00000 -0.00000 -0.00000 -0.00000 1.91699 A6 2.11076 -0.00000 -0.00000 -0.00000 -0.00000 2.11075 A7 2.24773 0.00000 0.00001 -0.00000 0.00001 2.24774 A8 1.95535 0.00000 -0.00000 -0.00000 -0.00000 1.95535 A9 2.01088 -0.00000 -0.00000 -0.00000 -0.00001 2.01088 A10 2.15097 0.00000 0.00000 0.00001 0.00001 2.15098 A11 2.12129 -0.00000 -0.00000 -0.00000 -0.00000 2.12129 A12 1.92477 -0.00000 -0.00000 -0.00000 -0.00000 1.92477 A13 2.21993 -0.00000 0.00000 -0.00001 -0.00001 2.21992 A14 2.13848 0.00000 -0.00000 0.00002 0.00001 2.13849 A15 1.92908 -0.00000 0.00001 -0.00001 -0.00001 1.92907 A16 1.88114 0.00000 -0.00001 0.00002 0.00002 1.88116 A17 1.91692 0.00000 0.00000 -0.00000 -0.00000 1.91691 A18 1.92909 -0.00000 -0.00000 -0.00001 -0.00001 1.92908 A19 1.89019 -0.00000 -0.00001 -0.00001 -0.00002 1.89017 A20 1.91761 0.00000 0.00000 0.00002 0.00002 1.91763 A21 1.82791 -0.00000 -0.00001 0.00000 -0.00001 1.82790 A22 1.95650 0.00000 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-0.00790 D95 -0.00089 0.00000 -0.00000 0.00000 0.00000 -0.00089 D96 -3.14085 0.00000 0.00000 0.00000 0.00000 -3.14085 D97 3.13729 0.00000 -0.00001 -0.00000 -0.00001 3.13728 D98 -0.00268 0.00000 -0.00000 -0.00000 -0.00000 -0.00268 D99 0.00110 -0.00000 -0.00000 -0.00000 -0.00000 0.00110 D100 3.14139 -0.00000 -0.00000 -0.00000 -0.00001 3.14139 D101 3.14106 -0.00000 -0.00000 -0.00000 -0.00001 3.14105 D102 -0.00183 -0.00000 -0.00001 -0.00000 -0.00001 -0.00184 D103 0.00095 0.00000 0.00000 0.00000 0.00000 0.00095 D104 3.14082 0.00000 -0.00000 0.00001 0.00000 3.14082 D105 -3.13934 -0.00000 0.00001 0.00000 0.00001 -3.13933 D106 0.00053 0.00000 0.00000 0.00001 0.00001 0.00054 Item Value Threshold Converged? Maximum Force 0.000010 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.001276 0.000006 NO RMS Displacement 0.000213 0.000004 NO Predicted change in Energy=-4.156956D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.179859 5.338958 7.760161 2 9 0 -0.060817 7.397846 1.226509 3 9 0 2.934532 10.140198 4.857463 4 8 0 2.661346 5.911343 5.074914 5 1 0 1.713492 5.731473 5.007326 6 7 0 4.870145 6.188610 1.586866 7 7 0 4.825227 8.208540 2.605796 8 7 0 4.671856 7.215150 3.509276 9 7 0 1.846550 7.719297 8.777369 10 7 0 -0.025612 9.143443 16.002451 11 6 0 4.943452 7.541208 1.472704 12 6 0 4.690221 6.022828 2.884693 13 6 0 4.371125 7.507075 4.885782 14 6 0 2.860009 7.304942 5.166762 15 6 0 2.030636 8.087297 4.102442 16 6 0 1.298467 7.379704 3.145904 17 6 0 0.639569 8.090027 2.151320 18 6 0 0.644420 9.487178 2.115656 19 6 0 1.402372 10.183575 3.043950 20 6 0 2.091489 9.477131 3.994399 21 6 0 2.493338 7.835898 6.495110 22 6 0 2.160585 7.110835 7.621905 23 6 0 1.773972 5.495172 9.386062 24 6 0 1.637701 6.843127 9.764821 25 6 0 1.283039 7.313424 11.110715 26 6 0 1.204630 6.432222 12.198343 27 6 0 0.867126 6.898743 13.459958 28 6 0 0.604419 8.262975 13.646574 29 6 0 0.682534 9.154104 12.566131 30 6 0 1.020390 8.677115 11.309852 31 6 0 0.256998 8.748296 14.945834 32 1 0 5.096344 8.049230 0.530215 33 1 0 4.570288 5.088910 3.412884 34 1 0 1.273273 6.296685 3.121212 35 1 0 0.015249 9.983916 1.375942 36 1 0 2.489079 8.913829 6.616411 37 1 0 1.638117 4.616491 10.003231 38 1 0 1.415166 5.375307 12.073861 39 1 0 0.808972 6.215256 14.300365 40 1 0 0.477758 10.208795 12.717513 41 1 0 1.083402 9.355918 10.466289 42 1 0 4.660161 8.537915 5.077538 43 1 0 4.934124 6.836011 5.538490 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.207514 0.000000 3 F 5.661016 5.447609 0.000000 4 O 2.787473 4.942680 4.243245 0.000000 5 H 2.819515 4.496616 4.577145 0.967134 0.000000 6 N 6.787424 5.089842 5.482558 4.137892 4.676856 7 N 6.465289 5.141312 3.517958 4.006999 4.646085 8 N 5.272587 5.257623 3.659482 2.862392 3.632818 9 N 2.609947 7.794670 4.733935 4.200091 4.264080 10 N 9.342031 14.878737 11.574400 11.708000 11.642972 11 C 7.212453 5.012372 4.716683 4.565127 5.118724 12 C 5.526281 5.216571 4.891523 2.987613 3.667611 13 C 4.214788 5.748419 2.999656 2.346375 3.198523 14 C 3.324668 4.905655 2.853051 1.410681 1.953388 15 C 4.577613 3.622224 2.366747 2.465415 2.543482 16 C 5.121803 2.352033 3.636822 2.781115 2.520675 17 C 6.434281 1.350900 4.097959 4.169130 3.856535 18 C 7.171174 2.377656 3.631605 5.060810 4.859012 19 C 6.805692 3.633772 2.374495 4.895079 4.875742 20 C 5.595824 4.076403 1.376685 3.769229 3.898571 21 C 2.816617 5.871436 2.861179 2.397727 2.692632 22 C 1.777367 6.776289 4.173509 2.859494 2.989742 23 C 1.683063 8.577000 6.590249 4.421157 4.385525 24 C 2.564200 8.723271 6.052654 4.889918 4.886234 25 C 3.991117 9.975500 7.058417 6.347949 6.319748 26 C 4.673731 11.086701 8.404176 7.289484 7.242977 27 C 6.053419 12.278740 9.422533 8.631520 8.574721 28 C 6.758827 12.467918 9.284496 9.123292 9.070565 29 C 6.316222 11.498871 8.091195 8.399376 8.361388 30 C 5.008789 10.221514 6.887517 7.015460 6.991355 31 C 8.182595 13.789293 10.530043 10.548187 10.487923 32 H 8.253701 5.244562 5.269787 5.581583 6.071261 33 H 4.967444 5.617701 5.502546 2.661353 3.334129 34 H 4.822757 2.565590 4.532874 2.427383 2.017594 35 H 8.186540 2.591500 4.546166 6.104923 5.844165 36 H 3.766097 6.152334 2.190047 3.379469 3.649395 37 H 2.418017 9.362327 7.659698 5.197302 5.119369 38 H 4.381105 11.132576 8.780038 7.129204 7.081791 39 H 6.739547 13.156017 10.444692 9.414489 9.349480 40 H 7.154565 11.842072 8.235341 9.035788 9.001135 41 H 4.966016 9.514032 5.958247 6.589532 6.582849 42 H 4.856099 6.198211 2.365066 3.300629 4.069878 43 H 3.842260 6.622558 3.921711 2.497085 3.445955 6 7 8 9 10 6 N 0.000000 7 N 2.262820 0.000000 8 N 2.188324 1.351526 0.000000 9 N 7.949118 6.870240 5.999111 0.000000 10 N 15.508339 14.278482 13.485694 7.598354 0.000000 11 C 1.359385 1.320306 2.080313 7.936035 15.439311 12 C 1.320687 2.207566 1.346132 6.759297 14.284708 13 C 3.587509 2.428291 1.438899 4.643595 12.066040 14 C 4.254703 3.352181 2.457257 3.772967 11.363057 15 C 4.242162 3.172442 2.844034 4.693001 12.122451 16 C 4.075069 3.662885 3.396891 5.668255 13.044338 17 C 4.672448 4.211927 4.343822 6.745278 13.907048 18 C 5.386735 4.399352 4.829547 6.996352 13.907198 19 C 5.487102 3.976013 4.440450 6.256361 13.078370 20 C 4.932698 3.318262 3.465572 5.101645 12.197819 21 C 5.696809 4.550092 3.747863 2.375002 9.921911 22 C 6.679365 5.785035 4.819864 1.343109 8.896320 23 C 8.419894 7.914830 6.774413 2.307056 7.766916 24 C 8.817939 7.954641 6.962496 1.336545 6.853181 25 C 10.238957 9.256456 8.323198 2.434498 5.384294 26 C 11.229372 10.405815 9.387999 3.711022 4.830678 27 C 12.549851 11.627337 10.657962 4.853784 3.507126 28 C 12.959011 11.820193 10.973003 5.054466 2.592744 29 C 12.119179 10.828862 10.084684 4.215248 3.508544 30 C 10.749406 9.510885 8.736106 2.830799 4.830328 31 C 14.362978 13.169532 12.354609 6.452555 1.162949 32 H 2.151647 2.099267 3.122608 8.870489 16.334682 33 H 2.152579 3.232410 2.130846 6.566231 14.002097 34 H 3.911953 4.066598 3.541826 5.860426 13.255846 35 H 6.165943 5.272608 5.822471 7.953823 14.650694 36 H 6.196178 4.694683 4.159846 2.551371 9.719781 37 H 9.151654 8.819441 7.624176 3.342692 7.697527 38 H 11.071378 10.454663 9.345757 4.067830 5.631031 39 H 13.346419 12.524633 11.505185 5.817404 3.488253 40 H 12.623243 11.186971 10.551967 4.857563 3.489868 41 H 10.159499 8.780950 8.115413 2.472524 5.650146 42 H 4.212852 2.499048 2.051656 4.719671 11.902809 43 H 4.004817 3.239813 2.080924 4.561101 11.807527 11 12 13 14 15 11 C 0.000000 12 C 2.088856 0.000000 13 C 3.460900 2.511805 0.000000 14 C 4.247660 3.193951 1.550251 0.000000 15 C 3.962099 3.580270 2.535383 1.559716 0.000000 16 C 4.013926 3.662422 3.533359 2.554970 1.397041 17 C 4.391484 4.606401 4.662792 3.826173 2.396237 18 C 4.762548 5.381602 5.048043 4.356631 2.797960 19 C 4.689367 5.305386 4.401079 3.862327 2.430947 20 C 4.270882 4.462853 3.142041 2.585239 1.395355 21 C 5.595933 4.598763 2.494824 1.476778 2.449930 22 C 6.763302 5.479415 3.539755 2.560196 3.654721 23 C 8.766590 7.144979 5.571847 4.717758 5.890809 24 C 8.954022 7.571455 5.631826 4.780111 5.810757 25 C 10.312215 8.996775 6.951516 6.149593 7.090393 26 C 11.412624 9.952940 8.040868 7.276336 8.304527 27 C 12.677676 11.279162 9.282487 8.538951 9.504184 28 C 12.944159 11.727323 9.566135 8.826818 9.651705 29 C 11.992538 10.936026 8.677912 7.931674 8.636520 30 C 10.651300 9.565365 7.339285 6.557791 7.301729 31 C 14.315905 13.135933 10.939438 10.221995 11.007355 32 H 1.081549 3.132860 4.448690 5.201223 4.707528 33 H 3.149177 1.079617 2.838418 3.303322 3.989441 34 H 4.211487 3.436054 3.765028 2.778234 2.177775 35 H 5.501215 6.310460 6.117792 5.444252 3.884940 36 H 5.862231 5.208515 2.918241 2.197178 2.685771 37 H 9.604640 7.871893 6.481751 5.666765 6.857104 38 H 11.380882 9.776813 8.059194 7.315674 8.442583 39 H 13.542562 12.058967 10.148503 9.424271 10.440050 40 H 12.389680 11.487014 9.153885 8.433346 9.007310 41 H 9.953780 9.033229 6.735681 5.953808 6.557835 42 H 3.750801 3.336934 1.087632 2.183742 2.840470 43 H 4.126501 2.786286 1.092393 2.158710 3.472490 16 17 18 19 20 16 C 0.000000 17 C 1.388490 0.000000 18 C 2.435290 1.397615 0.000000 19 C 2.807648 2.400333 1.386069 0.000000 20 C 2.397504 2.725632 2.371452 1.370146 0.000000 21 C 3.585110 4.729646 5.032379 4.314198 3.018060 22 C 4.566194 5.761910 6.185834 5.565456 4.331620 23 C 6.535835 7.769275 8.370831 7.895669 6.710205 24 C 6.649290 7.779230 8.153977 7.508933 6.359377 25 C 7.965101 9.015981 9.275997 8.562985 7.481790 26 C 9.102372 10.198543 10.550221 9.895184 8.795606 27 C 10.334267 11.373488 11.637989 10.934799 9.886555 28 C 10.560584 11.496608 11.595789 10.804678 9.841241 29 C 9.605651 10.469115 10.455850 9.604681 8.692761 30 C 8.271073 9.185228 9.237467 8.410736 7.436608 31 C 11.924598 12.817147 12.857274 12.042705 11.127915 32 H 4.659825 4.742625 4.939731 4.951739 4.802980 33 H 4.002978 5.103803 6.036556 6.010609 5.073370 34 H 1.083593 2.135029 3.403799 3.889801 3.398112 35 H 3.400197 2.139580 1.090772 2.178583 3.379929 36 H 3.976872 4.902690 4.897784 3.944067 2.711150 37 H 7.400922 8.643787 9.323351 8.915133 7.741927 38 H 9.150937 10.316398 10.801267 10.230293 9.086258 39 H 11.225754 12.294013 12.617436 11.950170 10.885662 40 H 10.014640 10.777745 10.627694 9.717683 8.901246 41 H 7.585493 8.422480 8.363193 7.475150 6.551053 42 H 4.046437 4.992847 5.079372 4.178142 2.941665 43 H 4.386123 5.611478 6.094755 5.468289 4.176159 21 22 23 24 25 21 C 0.000000 22 C 1.380618 0.000000 23 C 3.788679 2.423239 0.000000 24 C 3.522601 2.221973 1.406773 0.000000 25 C 4.800168 3.603182 2.553719 1.469148 0.000000 26 C 6.013147 4.724209 3.018466 2.505678 1.401998 27 C 7.213316 5.983383 4.403295 3.775038 2.421546 28 C 7.409037 6.328168 5.213496 4.260474 2.791550 29 C 6.471010 5.550221 4.969090 3.755036 2.422177 30 C 5.104798 4.165841 3.793892 2.476228 1.402959 31 C 8.789107 7.742406 6.617785 5.690246 4.221345 32 H 6.511615 7.732486 9.797316 9.934528 11.270745 33 H 4.621664 5.254589 6.607820 7.212798 8.660893 34 H 3.903963 4.659013 6.335730 6.675998 8.053944 35 H 6.079539 7.202023 9.349009 9.103307 10.173723 36 H 1.084743 2.090387 4.457529 3.863307 4.920833 37 H 4.837654 3.487899 1.082328 2.239363 2.937013 38 H 6.191883 4.836074 2.714290 2.745120 2.168272 39 H 8.147734 6.872463 5.059656 4.653190 3.406550 40 H 6.957837 6.196328 5.915824 4.625103 3.407851 41 H 4.479804 3.780376 4.068063 2.667100 2.151028 42 H 2.682809 3.841646 6.012633 5.829082 7.021649 43 H 2.805768 3.479750 5.156376 5.359881 6.678924 26 27 28 29 30 26 C 0.000000 27 C 1.386803 0.000000 28 C 2.410245 1.401774 0.000000 29 C 2.795799 2.433034 1.402701 0.000000 30 C 2.421343 2.794468 2.409317 1.385605 0.000000 31 C 3.716303 2.449680 1.429795 2.451275 3.715938 32 H 12.405860 13.652405 13.865855 12.867235 11.541587 33 H 9.503496 10.859678 11.425025 10.743480 9.372252 34 H 9.078403 10.364222 10.728323 9.885358 8.531368 35 H 11.452228 12.500698 12.404724 11.240738 10.069788 36 H 6.242288 7.316108 7.307444 6.222580 4.923563 37 H 2.881546 4.213319 5.257311 5.298256 4.310164 38 H 1.084846 2.131307 3.386644 3.880513 3.411963 39 H 2.149911 1.084814 2.159268 3.414731 3.879255 40 H 3.880771 3.414569 2.159957 1.084999 2.149884 41 H 3.400398 3.878987 3.396787 2.147268 1.084594 42 H 8.190269 9.345532 9.484356 8.501778 7.218660 43 H 7.643678 8.904721 9.301806 8.534477 7.212184 31 32 33 34 35 31 C 0.000000 32 H 15.222287 0.000000 33 H 12.845408 4.165334 0.000000 34 H 12.118783 4.939691 3.523365 0.000000 35 H 13.628176 5.502344 6.989893 4.268989 0.000000 36 H 8.624898 6.677360 5.405925 4.532554 5.892999 37 H 6.588522 10.652750 7.228657 7.093543 10.289465 38 H 4.578934 12.407929 9.222220 9.001056 11.732200 39 H 2.671628 14.538297 11.573824 11.189088 13.486049 40 H 2.673426 13.210802 11.381482 10.393577 11.353225 41 H 4.595484 10.795217 8.950768 7.958965 9.174407 42 H 10.808116 4.594259 3.830768 4.507919 6.112933 43 H 10.678504 5.155680 2.775416 4.419947 7.171572 36 37 38 39 40 36 H 0.000000 37 H 5.537310 0.000000 38 H 6.592283 2.216533 0.000000 39 H 8.315541 4.659280 2.455668 0.000000 40 H 6.553304 6.323577 4.965443 4.308536 0.000000 41 H 4.122249 4.794195 4.305766 4.963790 2.482380 42 H 2.687571 6.983751 8.335503 10.260943 8.868684 43 H 3.384891 5.976943 7.564905 9.704260 9.097980 41 42 43 41 H 0.000000 42 H 6.519277 0.000000 43 H 6.742492 1.784380 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3401815 0.0577688 0.0549404 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.1058899559 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2815.0611278371 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.00D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-19779.chk" B after Tr= -0.000237 0.000141 -0.000071 Rot= 1.000000 -0.000002 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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 93. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2826 1307. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 93. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2659 609. Error on total polarization charges = 0.01016 SCF Done: E(RAPFD) = -1753.59186300 A.U. after 6 cycles NFock= 6 Conv=0.82D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000766 -0.000000416 -0.000001793 2 9 -0.000000410 0.000001087 -0.000000678 3 9 0.000001564 0.000002618 0.000003216 4 8 -0.000001982 0.000001389 -0.000000896 5 1 0.000000869 -0.000000040 -0.000000609 6 7 -0.000002559 -0.000000324 0.000002357 7 7 -0.000000916 -0.000000131 0.000000118 8 7 -0.000001169 0.000000739 0.000001492 9 7 -0.000001073 0.000000594 0.000001246 10 7 -0.000000749 -0.000000514 0.000000785 11 6 0.000002233 0.000000242 -0.000000167 12 6 0.000001089 -0.000001260 -0.000002616 13 6 0.000001606 0.000000779 -0.000001970 14 6 0.000003029 -0.000004338 0.000001388 15 6 -0.000001457 0.000005543 -0.000000774 16 6 -0.000001206 -0.000000623 -0.000000144 17 6 0.000001133 -0.000001171 0.000001681 18 6 -0.000000419 0.000004217 0.000000678 19 6 0.000001832 0.000000424 0.000001044 20 6 -0.000000638 -0.000003760 -0.000004045 21 6 -0.000000711 0.000002424 0.000001484 22 6 0.000000244 -0.000001718 -0.000000409 23 6 -0.000000592 0.000000035 0.000002323 24 6 0.000000518 0.000000190 -0.000003882 25 6 -0.000000386 -0.000001505 0.000001090 26 6 -0.000000314 -0.000000425 0.000000256 27 6 -0.000000145 -0.000001836 -0.000000449 28 6 -0.000001225 0.000000501 0.000001592 29 6 0.000000500 -0.000000326 -0.000000811 30 6 -0.000000008 0.000000853 0.000000888 31 6 0.000002324 -0.000001283 -0.000001618 32 1 0.000000175 0.000000382 0.000000448 33 1 -0.000000547 -0.000000018 -0.000000352 34 1 0.000000241 0.000000956 0.000000105 35 1 0.000001378 0.000000890 0.000000096 36 1 0.000000710 -0.000000463 -0.000000128 37 1 -0.000000850 -0.000000306 -0.000000602 38 1 -0.000000772 -0.000000261 -0.000000248 39 1 -0.000000541 -0.000000522 -0.000000416 40 1 0.000000552 -0.000000470 0.000000286 41 1 0.000000406 -0.000000444 0.000000158 42 1 0.000000092 -0.000001009 -0.000000083 43 1 -0.000001060 -0.000000702 -0.000000042 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005543 RMS 0.000001446 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003524 RMS 0.000000651 Search for a local minimum. Step number 26 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 DE= -4.92D-09 DEPred=-4.16D-09 R= 1.18D+00 Trust test= 1.18D+00 RLast= 7.76D-04 DXMaxT set to 3.93D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 ITU= 0 1 0 -1 1 0 Eigenvalues --- 0.00037 0.00356 0.00531 0.00679 0.01141 Eigenvalues --- 0.01299 0.01445 0.01535 0.01566 0.01794 Eigenvalues --- 0.01823 0.01849 0.01926 0.02019 0.02062 Eigenvalues --- 0.02065 0.02123 0.02124 0.02128 0.02165 Eigenvalues --- 0.02166 0.02184 0.02195 0.02200 0.02245 Eigenvalues --- 0.02254 0.02312 0.02406 0.02447 0.02485 Eigenvalues --- 0.02551 0.03483 0.04248 0.05323 0.05463 Eigenvalues --- 0.05635 0.06270 0.06495 0.07061 0.07315 Eigenvalues --- 0.07906 0.08455 0.09185 0.11889 0.12868 Eigenvalues --- 0.15440 0.15757 0.15843 0.15889 0.15978 Eigenvalues --- 0.16001 0.16004 0.16010 0.16035 0.16076 Eigenvalues --- 0.16115 0.16598 0.19419 0.20903 0.22048 Eigenvalues --- 0.22894 0.23044 0.23241 0.23720 0.23921 Eigenvalues --- 0.24058 0.24348 0.24709 0.24861 0.25029 Eigenvalues --- 0.25119 0.25313 0.25683 0.25900 0.26159 Eigenvalues --- 0.27156 0.29301 0.32853 0.33954 0.34048 Eigenvalues --- 0.34400 0.34913 0.35013 0.35251 0.35287 Eigenvalues --- 0.35311 0.35385 0.35409 0.35583 0.35727 Eigenvalues --- 0.35905 0.36046 0.36334 0.37761 0.40222 Eigenvalues --- 0.40784 0.40984 0.41401 0.41629 0.42342 Eigenvalues --- 0.43516 0.44331 0.44596 0.45355 0.45858 Eigenvalues --- 0.46448 0.46516 0.46672 0.47304 0.48448 Eigenvalues --- 0.48826 0.51359 0.51426 0.52271 0.53501 Eigenvalues --- 0.53992 0.54314 0.55230 0.56308 0.58106 Eigenvalues --- 0.59958 0.65860 1.26481 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-3.91002165D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.91977 0.08023 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00013108 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 3.35874 0.00000 0.00000 -0.00000 -0.00000 3.35873 R2 3.18053 0.00000 -0.00000 0.00001 0.00001 3.18053 R3 2.55283 0.00000 -0.00000 0.00000 0.00000 2.55283 R4 2.60156 0.00000 -0.00000 0.00001 0.00001 2.60156 R5 1.82762 -0.00000 -0.00000 -0.00000 -0.00000 1.82762 R6 2.66580 -0.00000 0.00000 -0.00001 -0.00001 2.66579 R7 2.56887 0.00000 0.00000 -0.00000 -0.00000 2.56887 R8 2.49574 -0.00000 0.00000 -0.00001 -0.00001 2.49573 R9 2.55401 -0.00000 0.00000 -0.00000 -0.00000 2.55401 R10 2.49502 -0.00000 -0.00000 0.00000 0.00000 2.49502 R11 2.54382 0.00000 -0.00000 0.00000 0.00000 2.54382 R12 2.71912 -0.00000 0.00000 -0.00001 -0.00001 2.71912 R13 2.53811 0.00000 -0.00000 -0.00000 -0.00000 2.53811 R14 2.52570 -0.00000 0.00000 -0.00000 -0.00000 2.52570 R15 2.19765 0.00000 0.00000 0.00000 0.00000 2.19766 R16 2.04383 -0.00000 0.00000 -0.00000 -0.00000 2.04383 R17 2.04018 -0.00000 -0.00000 -0.00000 -0.00000 2.04018 R18 2.92955 -0.00000 0.00000 -0.00001 -0.00001 2.92954 R19 2.05533 -0.00000 0.00000 -0.00000 -0.00000 2.05532 R20 2.06432 -0.00000 0.00000 -0.00000 -0.00000 2.06432 R21 2.94744 0.00000 -0.00000 0.00002 0.00002 2.94746 R22 2.79071 0.00000 -0.00000 0.00000 0.00000 2.79071 R23 2.64003 0.00000 -0.00000 0.00000 0.00000 2.64003 R24 2.63684 -0.00000 0.00000 -0.00001 -0.00001 2.63683 R25 2.62386 -0.00000 0.00000 -0.00000 -0.00000 2.62386 R26 2.04769 -0.00000 0.00000 -0.00000 -0.00000 2.04769 R27 2.64111 0.00000 -0.00000 0.00001 0.00001 2.64112 R28 2.61929 -0.00000 0.00000 -0.00000 -0.00000 2.61929 R29 2.06126 -0.00000 0.00000 -0.00000 -0.00000 2.06126 R30 2.58920 -0.00000 -0.00000 0.00000 -0.00000 2.58920 R31 2.60899 -0.00000 -0.00000 0.00000 0.00000 2.60899 R32 2.04987 -0.00000 0.00000 -0.00000 -0.00000 2.04987 R33 2.65842 -0.00000 0.00000 -0.00000 -0.00000 2.65841 R34 2.04530 -0.00000 0.00000 -0.00000 -0.00000 2.04530 R35 2.77629 0.00000 -0.00000 0.00000 0.00000 2.77629 R36 2.64939 -0.00000 -0.00000 0.00000 0.00000 2.64939 R37 2.65121 0.00000 -0.00000 0.00000 0.00000 2.65121 R38 2.62068 -0.00000 0.00000 -0.00000 -0.00000 2.62068 R39 2.05006 -0.00000 -0.00000 -0.00000 -0.00000 2.05006 R40 2.64897 0.00000 -0.00000 0.00000 0.00000 2.64897 R41 2.05000 -0.00000 -0.00000 -0.00000 -0.00000 2.05000 R42 2.65072 0.00000 -0.00000 0.00000 0.00000 2.65072 R43 2.70192 -0.00000 0.00000 -0.00000 -0.00000 2.70192 R44 2.61841 -0.00000 0.00000 -0.00000 -0.00000 2.61841 R45 2.05035 -0.00000 -0.00000 0.00000 0.00000 2.05035 R46 2.04959 -0.00000 0.00000 -0.00000 -0.00000 2.04959 A1 1.55080 -0.00000 -0.00000 -0.00000 -0.00000 1.55080 A2 1.90318 0.00000 -0.00000 0.00001 0.00001 1.90320 A3 1.78726 0.00000 -0.00000 0.00000 0.00000 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0.00001 -0.00789 D95 -0.00089 0.00000 -0.00000 0.00000 0.00000 -0.00089 D96 -3.14085 0.00000 -0.00000 0.00000 0.00000 -3.14084 D97 3.13728 0.00000 0.00000 0.00000 0.00000 3.13728 D98 -0.00268 0.00000 0.00000 0.00000 0.00001 -0.00268 D99 0.00110 -0.00000 0.00000 -0.00000 -0.00000 0.00109 D100 3.14139 -0.00000 0.00000 -0.00000 -0.00000 3.14139 D101 3.14105 -0.00000 0.00000 -0.00000 -0.00000 3.14105 D102 -0.00184 -0.00000 0.00000 -0.00000 -0.00000 -0.00184 D103 0.00095 0.00000 -0.00000 -0.00000 -0.00000 0.00095 D104 3.14082 -0.00000 -0.00000 0.00000 0.00000 3.14082 D105 -3.13933 -0.00000 -0.00000 -0.00000 -0.00000 -3.13933 D106 0.00054 -0.00000 -0.00000 0.00000 0.00000 0.00054 Item Value Threshold Converged? Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000606 0.000006 NO RMS Displacement 0.000131 0.000004 NO Predicted change in Energy=-4.770593D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.179952 5.338950 7.760169 2 9 0 -0.061033 7.397804 1.226777 3 9 0 2.934632 10.140195 4.857450 4 8 0 2.661498 5.911331 5.074920 5 1 0 1.713649 5.731432 5.007357 6 7 0 4.870089 6.188640 1.586772 7 7 0 4.825194 8.208569 2.605709 8 7 0 4.671884 7.215174 3.509192 9 7 0 1.846626 7.719292 8.777366 10 7 0 -0.025792 9.143474 16.002370 11 6 0 4.943378 7.541239 1.472611 12 6 0 4.690238 6.022852 2.884606 13 6 0 4.371232 7.507093 4.885714 14 6 0 2.860140 7.304927 5.166776 15 6 0 2.030680 8.087285 4.102512 16 6 0 1.298411 7.379677 3.146059 17 6 0 0.639445 8.089990 2.151515 18 6 0 0.644323 9.487144 2.115814 19 6 0 1.402367 10.183550 3.044024 20 6 0 2.091547 9.477112 3.994432 21 6 0 2.493496 7.835887 6.495132 22 6 0 2.160699 7.110825 7.621916 23 6 0 1.774015 5.495167 9.386061 24 6 0 1.637736 6.843124 9.764809 25 6 0 1.283028 7.313424 11.110692 26 6 0 1.204468 6.432211 12.198300 27 6 0 0.866924 6.898739 13.459900 28 6 0 0.604329 8.262993 13.646523 29 6 0 0.682593 9.154133 12.566100 30 6 0 1.020486 8.677136 11.309836 31 6 0 0.256872 8.748323 14.945769 32 1 0 5.096215 8.049268 0.530117 33 1 0 4.570345 5.088930 3.412799 34 1 0 1.273209 6.296659 3.121386 35 1 0 0.015106 9.983873 1.376134 36 1 0 2.489265 8.913818 6.616433 37 1 0 1.638142 4.616487 10.003226 38 1 0 1.414910 5.375278 12.073813 39 1 0 0.808652 6.215243 14.300291 40 1 0 0.477902 10.208840 12.717487 41 1 0 1.083613 9.355946 10.466287 42 1 0 4.660263 8.537936 5.077456 43 1 0 4.934273 6.836031 5.538387 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.207365 0.000000 3 F 5.661031 5.447615 0.000000 4 O 2.787484 4.942669 4.243252 0.000000 5 H 2.819478 4.496562 4.577168 0.967133 0.000000 6 N 6.787462 5.089954 5.482528 4.137868 4.676810 7 N 6.465329 5.141401 3.517917 4.006980 4.646056 8 N 5.272641 5.257687 3.659453 2.862370 3.632787 9 N 2.609947 7.794480 4.733949 4.200101 4.264064 10 N 9.342033 14.878399 11.574403 11.708008 11.642938 11 C 7.212488 5.012498 4.716648 4.565108 5.118690 12 C 5.526334 5.216653 4.891501 2.987591 3.667571 13 C 4.214860 5.748455 2.999641 2.346370 3.198518 14 C 3.324667 4.905657 2.853064 1.410677 1.953393 15 C 4.577563 3.622223 2.366749 2.465418 2.543481 16 C 5.121689 2.352033 3.636831 2.781106 2.520628 17 C 6.434158 1.350900 4.097964 4.169119 3.856494 18 C 7.171082 2.377657 3.631606 5.060804 4.858997 19 C 6.805645 3.633773 2.374496 4.895079 4.875748 20 C 5.595800 4.076400 1.376688 3.769230 3.898582 21 C 2.816615 5.871379 2.861196 2.397737 2.692650 22 C 1.777365 6.776153 4.173526 2.859506 2.989732 23 C 1.683066 8.576790 6.590268 4.421171 4.385489 24 C 2.564199 8.723042 6.052668 4.889926 4.886202 25 C 3.991118 9.975239 7.058432 6.347959 6.319717 26 C 4.673734 11.086396 8.404206 7.289498 7.242928 27 C 6.053422 12.278414 9.422557 8.631532 8.574673 28 C 6.758830 12.467612 9.284504 9.123302 9.070534 29 C 6.316223 11.498605 8.091185 8.399381 8.361372 30 C 5.008790 10.221274 6.887509 7.015467 6.991344 31 C 8.182597 13.788970 10.530046 10.548194 10.487891 32 H 8.253730 5.244707 5.269747 5.581564 6.071227 33 H 4.967506 5.617762 5.502532 2.661332 3.334088 34 H 4.822624 2.565592 4.532882 2.427369 2.017512 35 H 8.186439 2.591498 4.546167 6.104917 5.844150 36 H 3.766097 6.152293 2.190062 3.379476 3.649423 37 H 2.418019 9.362103 7.659716 5.197314 5.119327 38 H 4.381111 11.132259 8.780084 7.129224 7.081729 39 H 6.739551 13.155667 10.444725 9.414503 9.349423 40 H 7.154565 11.841824 8.235315 9.035790 9.001131 41 H 4.966014 9.513836 5.958219 6.589532 6.582854 42 H 4.856171 6.198247 2.365045 3.300625 4.069879 43 H 3.842375 6.622586 3.921701 2.497074 3.445947 6 7 8 9 10 6 N 0.000000 7 N 2.262821 0.000000 8 N 2.188322 1.351525 0.000000 9 N 7.949143 6.870270 5.999157 0.000000 10 N 15.508390 14.278538 13.485771 7.598350 0.000000 11 C 1.359385 1.320306 2.080310 7.936059 15.439356 12 C 1.320684 2.207568 1.346133 6.759339 14.284780 13 C 3.587505 2.428286 1.438896 4.643666 12.066135 14 C 4.254694 3.352174 2.457246 3.772966 11.363052 15 C 4.242174 3.172450 2.844040 4.692926 12.122344 16 C 4.075147 3.662954 3.396946 5.668113 13.044126 17 C 4.672516 4.211988 4.343863 6.745117 13.906781 18 C 5.386753 4.399367 4.829554 6.996221 13.906962 19 C 5.487074 3.975979 4.440425 6.256288 13.078231 20 C 4.932663 3.318219 3.465539 5.101605 12.197746 21 C 5.696807 4.550090 3.747866 2.375001 9.921904 22 C 6.679384 5.785058 4.819900 1.343109 8.896315 23 C 8.419945 7.914885 6.774486 2.307057 7.766917 24 C 8.817978 7.954687 6.962558 1.336544 6.853183 25 C 10.239003 9.256509 8.323268 2.434497 5.384293 26 C 11.229453 10.405907 9.388110 3.711028 4.830677 27 C 12.549929 11.627425 10.658069 4.853786 3.507126 28 C 12.959060 11.820247 10.973077 5.054463 2.592742 29 C 12.119196 10.828879 10.084721 4.215239 3.508543 30 C 10.749420 9.510898 8.736137 2.830790 4.830326 31 C 14.363026 13.169585 12.354682 6.452550 1.162949 32 H 2.151648 2.099264 3.122604 8.870504 16.334713 33 H 2.152576 3.232413 2.130849 6.566281 14.002183 34 H 3.912065 4.066684 3.541900 5.860274 13.255622 35 H 6.165956 5.272618 5.822475 7.953681 14.650418 36 H 6.196160 4.694661 4.159827 2.551375 9.719778 37 H 9.151712 8.819502 7.624254 3.342693 7.697533 38 H 11.071488 10.454787 9.345899 4.067842 5.631029 39 H 13.346518 12.524744 11.505314 5.817409 3.488253 40 H 12.623238 11.186961 10.551977 4.857551 3.489867 41 H 10.159479 8.780922 8.115403 2.472504 5.650145 42 H 4.212848 2.499044 2.051655 4.719753 11.902921 43 H 4.004809 3.239809 2.080921 4.561217 11.807687 11 12 13 14 15 11 C 0.000000 12 C 2.088854 0.000000 13 C 3.460894 2.511806 0.000000 14 C 4.247656 3.193944 1.550247 0.000000 15 C 3.962115 3.580283 2.535392 1.559726 0.000000 16 C 4.014015 3.662488 3.533392 2.554972 1.397043 17 C 4.391569 4.606452 4.662815 3.826174 2.396233 18 C 4.762576 5.381616 5.048049 4.356637 2.797956 19 C 4.689340 5.305367 4.401068 3.862337 2.430946 20 C 4.270846 4.462826 3.142025 2.585249 1.395351 21 C 5.595933 4.598768 2.494841 1.476779 2.449904 22 C 6.763321 5.479448 3.539815 2.560196 3.654665 23 C 8.766639 7.145049 5.571939 4.717760 5.890741 24 C 8.954059 7.571512 5.631912 4.780108 5.810675 25 C 10.312258 8.996840 6.951609 6.149592 7.090305 26 C 11.412703 9.953042 8.041000 7.276346 8.304437 27 C 12.677751 11.279261 9.282615 8.538957 9.504087 28 C 12.944204 11.727393 9.566229 8.826816 9.651606 29 C 11.992548 10.936062 8.677968 7.931662 8.636424 30 C 10.651307 9.565396 7.339336 6.557779 7.301639 31 C 14.315948 13.136002 10.939530 10.221990 11.007251 32 H 1.081548 3.132858 4.448682 5.201219 4.707542 33 H 3.149175 1.079617 2.838422 3.303314 3.989453 34 H 4.211601 3.436149 3.765070 2.778233 2.177777 35 H 5.501239 6.310471 6.117796 5.444258 3.884936 36 H 5.862213 5.208502 2.918230 2.197176 2.685750 37 H 9.604694 7.871969 6.481845 5.666766 6.857036 38 H 11.380991 9.776945 8.059358 7.315695 8.442499 39 H 13.542659 12.059087 10.148652 9.424283 10.439952 40 H 12.389666 11.487028 9.153914 8.433327 9.007214 41 H 9.953751 9.033225 6.735688 5.953784 6.557749 42 H 3.750796 3.336935 1.087631 2.183742 2.840477 43 H 4.126492 2.786282 1.092393 2.158700 3.472495 16 17 18 19 20 16 C 0.000000 17 C 1.388488 0.000000 18 C 2.435293 1.397618 0.000000 19 C 2.807654 2.400336 1.386069 0.000000 20 C 2.397506 2.725629 2.371448 1.370146 0.000000 21 C 3.585058 4.729596 5.032347 4.314189 3.018059 22 C 4.566083 5.761793 6.185745 5.565410 4.331597 23 C 6.535686 7.769106 8.370697 7.895598 6.710169 24 C 6.649126 7.779042 8.153823 7.508847 6.359330 25 C 7.964923 9.015769 9.275819 8.562884 7.481737 26 C 9.102174 10.198302 10.550019 9.895073 8.795554 27 C 10.334060 11.373231 11.637769 10.934676 9.886495 28 C 10.560386 11.496364 11.595577 10.804554 9.841177 29 C 9.605472 10.468899 10.455660 9.604566 8.692695 30 C 8.270907 9.185030 9.237297 8.410634 7.436549 31 C 11.924393 12.816891 12.857049 12.042572 11.127845 32 H 4.659916 4.742719 4.939764 4.951707 4.802941 33 H 4.003027 5.103839 6.036564 6.010593 5.073350 34 H 1.083593 2.135028 3.403802 3.889806 3.398113 35 H 3.400198 2.139582 1.090771 2.178583 3.379927 36 H 3.976835 4.902654 4.897763 3.944067 2.711156 37 H 7.400769 8.643610 9.323210 8.915058 7.741890 38 H 9.150736 10.316153 10.801064 10.230187 9.086213 39 H 11.225536 12.293741 12.617203 11.950042 10.885602 40 H 10.014471 10.777541 10.627512 9.717569 8.901177 41 H 7.585349 8.422314 8.363049 7.475060 6.550994 42 H 4.046468 4.992871 5.079379 4.178131 2.941648 43 H 4.386146 5.611493 6.094758 5.468280 4.176146 21 22 23 24 25 21 C 0.000000 22 C 1.380619 0.000000 23 C 3.788679 2.423238 0.000000 24 C 3.522597 2.221969 1.406772 0.000000 25 C 4.800165 3.603181 2.553718 1.469150 0.000000 26 C 6.013154 4.724213 3.018463 2.505683 1.401998 27 C 7.213319 5.983385 4.403293 3.775042 2.421546 28 C 7.409033 6.328165 5.213498 4.260477 2.791551 29 C 6.470996 5.550213 4.969092 3.755036 2.422178 30 C 5.104785 4.165834 3.793895 2.476228 1.402960 31 C 8.789100 7.742401 6.617786 5.690247 4.221344 32 H 6.511611 7.732498 9.797356 9.934555 11.270777 33 H 4.621673 5.254629 6.607901 7.212865 8.660969 34 H 3.903907 4.658892 6.335562 6.675820 8.053752 35 H 6.079507 7.201928 9.348859 9.103137 10.173522 36 H 1.084743 2.090391 4.457532 3.863308 4.920837 37 H 4.837653 3.487898 1.082328 2.239365 2.937015 38 H 6.191900 4.836085 2.714285 2.745127 2.168273 39 H 8.147742 6.872467 5.059654 4.653194 3.406549 40 H 6.957818 6.196317 5.915828 4.625102 3.407852 41 H 4.479779 3.780361 4.068065 2.667096 2.151028 42 H 2.682827 3.841710 6.012732 5.829179 7.021757 43 H 2.805792 3.479844 5.156524 5.360023 6.679077 26 27 28 29 30 26 C 0.000000 27 C 1.386802 0.000000 28 C 2.410245 1.401775 0.000000 29 C 2.795799 2.433035 1.402701 0.000000 30 C 2.421344 2.794467 2.409317 1.385603 0.000000 31 C 3.716302 2.449680 1.429793 2.451274 3.715936 32 H 12.405928 13.652468 13.865887 12.867232 11.541582 33 H 9.503608 10.859787 11.425108 10.743529 9.372295 34 H 9.078186 10.363997 10.728112 9.885171 8.531193 35 H 11.451994 12.500442 12.404478 11.240523 10.069598 36 H 6.242301 7.316117 7.307444 6.222568 4.923552 37 H 2.881540 4.213317 5.257318 5.298266 4.310174 38 H 1.084846 2.131305 3.386644 3.880513 3.411964 39 H 2.149910 1.084814 2.159269 3.414731 3.879254 40 H 3.880771 3.414569 2.159957 1.084999 2.149883 41 H 3.400397 3.878986 3.396787 2.147268 1.084594 42 H 8.190422 9.345680 9.484467 8.501844 7.218720 43 H 7.643883 8.904921 9.301963 8.534584 7.212282 31 32 33 34 35 31 C 0.000000 32 H 15.222316 0.000000 33 H 12.845489 4.165332 0.000000 34 H 12.118565 4.939807 3.523441 0.000000 35 H 13.627914 5.502373 6.989898 4.268991 0.000000 36 H 8.624895 6.677340 5.405917 4.532512 5.892980 37 H 6.588528 10.652795 7.228745 7.093368 10.289305 38 H 4.578932 12.408027 9.222361 9.000832 11.731963 39 H 2.671628 14.538381 11.573954 11.188850 13.485775 40 H 2.673425 13.210774 11.381511 10.393403 11.353021 41 H 4.595483 10.795177 8.950778 7.958817 9.174252 42 H 10.808224 4.594251 3.830772 4.507956 6.112938 43 H 10.678659 5.155671 2.775415 4.419978 7.171574 36 37 38 39 40 36 H 0.000000 37 H 5.537313 0.000000 38 H 6.592307 2.216512 0.000000 39 H 8.315555 4.659275 2.455666 0.000000 40 H 6.553284 6.323589 4.965443 4.308536 0.000000 41 H 4.122222 4.794205 4.305766 4.963790 2.482381 42 H 2.687558 6.983852 8.335690 10.261116 8.868717 43 H 3.384885 5.977093 7.565151 9.704488 9.098052 41 42 43 41 H 0.000000 42 H 6.519284 0.000000 43 H 6.742533 1.784382 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3401745 0.0577693 0.0549410 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.1077279838 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2815.0629659441 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.00D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-19779.chk" B after Tr= 0.000118 -0.000065 0.000043 Rot= 1.000000 0.000001 -0.000000 -0.000004 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 231. Iteration 1 A*A^-1 deviation from orthogonality is 1.45D-15 for 3372 2685. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2175. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3195 1060. Error on total polarization charges = 0.01016 SCF Done: E(RAPFD) = -1753.59186300 A.U. after 6 cycles NFock= 6 Conv=0.37D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000653 -0.000000504 0.000000249 2 9 -0.000000271 0.000001099 -0.000000118 3 9 0.000001989 0.000000553 0.000000606 4 8 -0.000000992 -0.000000260 0.000000552 5 1 0.000000391 0.000000463 -0.000000575 6 7 -0.000000343 0.000000441 -0.000000171 7 7 0.000000710 -0.000001579 -0.000000725 8 7 -0.000000050 -0.000000405 0.000001556 9 7 0.000000375 0.000000160 0.000000149 10 7 0.000000337 -0.000000512 0.000000612 11 6 0.000000301 0.000001292 -0.000001604 12 6 -0.000000296 -0.000000180 -0.000000223 13 6 -0.000000183 -0.000000602 -0.000000251 14 6 -0.000000051 0.000000317 0.000000912 15 6 0.000000119 0.000001091 -0.000000278 16 6 0.000000260 0.000001428 -0.000000536 17 6 0.000000078 0.000000775 -0.000000303 18 6 0.000001123 0.000001381 0.000000169 19 6 0.000001121 0.000000854 0.000000356 20 6 -0.000001820 -0.000000393 0.000000791 21 6 0.000000052 -0.000000173 -0.000000356 22 6 -0.000000441 -0.000000302 -0.000000556 23 6 -0.000000366 0.000000246 -0.000000450 24 6 -0.000000634 -0.000000694 0.000000135 25 6 -0.000000260 -0.000000442 0.000000376 26 6 -0.000000266 -0.000000757 -0.000000775 27 6 -0.000000336 -0.000000533 0.000000437 28 6 0.000000192 -0.000000521 0.000000333 29 6 0.000000209 0.000000053 0.000000144 30 6 0.000000319 -0.000000561 0.000000022 31 6 -0.000000085 -0.000001030 -0.000000540 32 1 0.000000231 0.000000126 -0.000000016 33 1 -0.000000508 0.000000214 -0.000000010 34 1 -0.000000411 0.000000884 -0.000000175 35 1 0.000000642 0.000001053 0.000000318 36 1 0.000000466 -0.000000025 -0.000000002 37 1 -0.000000896 -0.000000348 -0.000000490 38 1 -0.000000663 -0.000000314 -0.000000210 39 1 -0.000000467 -0.000000633 -0.000000312 40 1 0.000000631 -0.000000481 0.000000312 41 1 0.000000338 -0.000000229 0.000000265 42 1 0.000000332 -0.000000546 0.000000184 43 1 -0.000000227 -0.000000403 0.000000197 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001989 RMS 0.000000620 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001606 RMS 0.000000338 Search for a local minimum. Step number 27 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 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= -4.27D-10 DEPred=-4.77D-10 R= 8.94D-01 Trust test= 8.94D-01 RLast= 3.51D-04 DXMaxT set to 3.93D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 ITU= 1 0 1 0 -1 1 0 Eigenvalues --- 0.00040 0.00330 0.00540 0.00718 0.01134 Eigenvalues --- 0.01292 0.01435 0.01561 0.01574 0.01794 Eigenvalues --- 0.01815 0.01833 0.01875 0.02018 0.02062 Eigenvalues --- 0.02064 0.02116 0.02124 0.02128 0.02165 Eigenvalues --- 0.02166 0.02186 0.02195 0.02200 0.02226 Eigenvalues --- 0.02263 0.02335 0.02415 0.02448 0.02478 Eigenvalues --- 0.02556 0.03773 0.04280 0.05322 0.05458 Eigenvalues --- 0.05685 0.06365 0.06561 0.06968 0.07338 Eigenvalues --- 0.07918 0.08455 0.09159 0.11899 0.12817 Eigenvalues --- 0.15430 0.15528 0.15840 0.15918 0.15976 Eigenvalues --- 0.16001 0.16004 0.16014 0.16019 0.16077 Eigenvalues --- 0.16114 0.16624 0.19351 0.20660 0.22049 Eigenvalues --- 0.22919 0.23049 0.23384 0.23752 0.23906 Eigenvalues --- 0.24060 0.24485 0.24745 0.24839 0.25025 Eigenvalues --- 0.25069 0.25411 0.25726 0.25895 0.26389 Eigenvalues --- 0.26960 0.29485 0.32854 0.33842 0.34381 Eigenvalues --- 0.34642 0.34910 0.35020 0.35266 0.35290 Eigenvalues --- 0.35313 0.35385 0.35396 0.35579 0.35726 Eigenvalues --- 0.35890 0.36097 0.36364 0.37676 0.40101 Eigenvalues --- 0.40826 0.41032 0.41364 0.41624 0.42342 Eigenvalues --- 0.43484 0.44266 0.44582 0.45329 0.45789 Eigenvalues --- 0.46214 0.46470 0.46602 0.47071 0.48474 Eigenvalues --- 0.48823 0.51339 0.51495 0.52277 0.53333 Eigenvalues --- 0.53974 0.54173 0.55131 0.56388 0.58118 Eigenvalues --- 0.60053 0.67282 1.26386 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-8.00891675D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.27386 0.72614 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00015441 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35873 0.00000 0.00000 -0.00000 0.00000 3.35873 R2 3.18053 -0.00000 -0.00000 0.00001 0.00000 3.18054 R3 2.55283 0.00000 -0.00000 0.00000 0.00000 2.55283 R4 2.60156 0.00000 -0.00001 0.00001 0.00000 2.60157 R5 1.82762 -0.00000 0.00000 -0.00000 -0.00000 1.82761 R6 2.66579 0.00000 0.00001 -0.00001 -0.00000 2.66579 R7 2.56887 0.00000 0.00000 0.00000 0.00000 2.56887 R8 2.49573 0.00000 0.00000 -0.00000 0.00000 2.49573 R9 2.55401 0.00000 0.00000 -0.00000 0.00000 2.55401 R10 2.49502 0.00000 -0.00000 0.00000 0.00000 2.49502 R11 2.54382 -0.00000 -0.00000 0.00000 0.00000 2.54382 R12 2.71912 0.00000 0.00000 -0.00000 0.00000 2.71912 R13 2.53811 0.00000 0.00000 0.00000 0.00000 2.53811 R14 2.52570 0.00000 0.00000 -0.00000 -0.00000 2.52570 R15 2.19766 0.00000 -0.00000 0.00000 0.00000 2.19766 R16 2.04383 0.00000 0.00000 -0.00000 0.00000 2.04383 R17 2.04018 -0.00000 0.00000 -0.00000 -0.00000 2.04018 R18 2.92954 0.00000 0.00001 -0.00000 0.00000 2.92954 R19 2.05532 -0.00000 0.00000 -0.00000 -0.00000 2.05532 R20 2.06432 0.00000 0.00000 -0.00000 0.00000 2.06432 R21 2.94746 0.00000 -0.00001 0.00002 0.00001 2.94746 R22 2.79071 -0.00000 -0.00000 0.00000 -0.00000 2.79071 R23 2.64003 0.00000 -0.00000 0.00000 0.00000 2.64003 R24 2.63683 -0.00000 0.00000 -0.00001 -0.00000 2.63683 R25 2.62386 -0.00000 0.00000 -0.00000 -0.00000 2.62386 R26 2.04769 -0.00000 0.00000 -0.00000 -0.00000 2.04769 R27 2.64112 0.00000 -0.00000 0.00001 0.00000 2.64112 R28 2.61929 0.00000 0.00000 -0.00000 0.00000 2.61929 R29 2.06126 -0.00000 0.00000 -0.00000 -0.00000 2.06126 R30 2.58920 0.00000 0.00000 -0.00000 0.00000 2.58920 R31 2.60899 0.00000 -0.00000 0.00000 0.00000 2.60899 R32 2.04987 -0.00000 0.00000 -0.00000 -0.00000 2.04987 R33 2.65841 -0.00000 0.00000 -0.00000 -0.00000 2.65841 R34 2.04530 0.00000 0.00000 0.00000 0.00000 2.04530 R35 2.77629 0.00000 -0.00000 0.00000 -0.00000 2.77629 R36 2.64939 -0.00000 -0.00000 -0.00000 -0.00000 2.64939 R37 2.65121 -0.00000 -0.00000 0.00000 -0.00000 2.65121 R38 2.62068 0.00000 0.00000 -0.00000 0.00000 2.62068 R39 2.05006 -0.00000 0.00000 -0.00000 0.00000 2.05006 R40 2.64897 -0.00000 -0.00000 0.00000 0.00000 2.64897 R41 2.05000 -0.00000 0.00000 -0.00000 -0.00000 2.05000 R42 2.65072 0.00000 -0.00000 0.00000 0.00000 2.65072 R43 2.70192 -0.00000 0.00000 -0.00000 -0.00000 2.70192 R44 2.61841 0.00000 0.00000 -0.00000 0.00000 2.61841 R45 2.05035 -0.00000 -0.00000 -0.00000 -0.00000 2.05035 R46 2.04959 -0.00000 0.00000 0.00000 0.00000 2.04959 A1 1.55080 0.00000 0.00000 -0.00000 -0.00000 1.55080 A2 1.90320 0.00000 -0.00001 0.00001 0.00000 1.90320 A3 1.78726 0.00000 -0.00000 0.00000 0.00000 1.78726 A4 1.78478 0.00000 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0.00001 0.00002 0.00003 -3.12300 D78 0.00684 0.00000 0.00001 0.00001 0.00001 0.00685 D79 -3.01546 0.00000 0.00007 0.00019 0.00025 -3.01520 D80 0.12342 0.00000 0.00006 0.00019 0.00025 0.12367 D81 0.13850 0.00000 0.00007 0.00020 0.00027 0.13877 D82 -3.00581 0.00000 0.00007 0.00020 0.00026 -3.00554 D83 -3.14094 -0.00000 0.00000 0.00000 0.00000 -3.14093 D84 0.01084 0.00000 0.00001 0.00002 0.00002 0.01086 D85 0.00338 0.00000 0.00000 0.00001 0.00001 0.00339 D86 -3.12803 0.00000 0.00001 0.00002 0.00003 -3.12801 D87 3.14108 -0.00000 -0.00000 -0.00000 -0.00001 3.14107 D88 0.00119 0.00000 0.00000 0.00000 0.00000 0.00119 D89 -0.00317 -0.00000 -0.00000 -0.00001 -0.00001 -0.00318 D90 3.14012 0.00000 -0.00000 -0.00000 -0.00000 3.14012 D91 -0.00137 0.00000 0.00000 -0.00000 -0.00000 -0.00137 D92 -3.13952 0.00000 0.00000 0.00000 0.00000 -3.13952 D93 3.13026 -0.00000 -0.00000 -0.00001 -0.00002 3.13024 D94 -0.00789 -0.00000 -0.00000 -0.00001 -0.00001 -0.00791 D95 -0.00089 -0.00000 -0.00000 -0.00000 -0.00001 -0.00089 D96 -3.14084 -0.00000 -0.00000 -0.00000 -0.00000 -3.14085 D97 3.13728 -0.00000 -0.00000 -0.00001 -0.00001 3.13727 D98 -0.00268 -0.00000 -0.00000 -0.00000 -0.00001 -0.00269 D99 0.00109 0.00000 0.00000 0.00000 0.00000 0.00110 D100 3.14139 0.00000 0.00000 -0.00000 0.00000 3.14139 D101 3.14105 0.00000 0.00000 0.00000 0.00000 3.14105 D102 -0.00184 0.00000 0.00000 -0.00000 -0.00000 -0.00184 D103 0.00095 0.00000 0.00000 0.00000 0.00000 0.00096 D104 3.14082 -0.00000 -0.00000 -0.00000 -0.00000 3.14082 D105 -3.13933 0.00000 0.00000 0.00001 0.00001 -3.13933 D106 0.00054 -0.00000 -0.00000 -0.00000 -0.00000 0.00054 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000927 0.000006 NO RMS Displacement 0.000154 0.000004 NO Predicted change in Energy=-1.238802D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.179884 5.338937 7.760168 2 9 0 -0.061057 7.397927 1.226804 3 9 0 2.934753 10.140170 4.857471 4 8 0 2.661456 5.911313 5.074915 5 1 0 1.713602 5.731448 5.007342 6 7 0 4.870030 6.188612 1.586731 7 7 0 4.825237 8.208517 2.605713 8 7 0 4.671879 7.215110 3.509176 9 7 0 1.846645 7.719292 8.777370 10 7 0 -0.025833 9.143474 16.002360 11 6 0 4.943387 7.541209 1.472598 12 6 0 4.690174 6.022802 2.884562 13 6 0 4.371247 7.507014 4.885706 14 6 0 2.860149 7.304902 5.166779 15 6 0 2.030707 8.087303 4.102529 16 6 0 1.298403 7.379732 3.146074 17 6 0 0.639460 8.090078 2.151539 18 6 0 0.644397 9.487232 2.115847 19 6 0 1.402473 10.183601 3.044059 20 6 0 2.091624 9.477128 3.994462 21 6 0 2.493527 7.835867 6.495138 22 6 0 2.160696 7.110814 7.621917 23 6 0 1.773955 5.495167 9.386061 24 6 0 1.637726 6.843127 9.764809 25 6 0 1.283023 7.313431 11.110691 26 6 0 1.204728 6.432261 12.198352 27 6 0 0.867178 6.898788 13.459951 28 6 0 0.604310 8.262998 13.646518 29 6 0 0.682314 9.154096 12.566041 30 6 0 1.020217 8.677100 11.309779 31 6 0 0.256842 8.748325 14.945760 32 1 0 5.096248 8.049252 0.530116 33 1 0 4.570237 5.088875 3.412734 34 1 0 1.273157 6.296714 3.121391 35 1 0 0.015196 9.983992 1.376173 36 1 0 2.489344 8.913798 6.616444 37 1 0 1.638029 4.616492 10.003224 38 1 0 1.415401 5.375369 12.073907 39 1 0 0.809114 6.215327 14.300386 40 1 0 0.477413 10.208769 12.717385 41 1 0 1.083142 9.355877 10.466187 42 1 0 4.660320 8.537841 5.077466 43 1 0 4.934265 6.835917 5.538363 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.207364 0.000000 3 F 5.661034 5.447616 0.000000 4 O 2.787491 4.942677 4.243254 0.000000 5 H 2.819492 4.496558 4.577172 0.967132 0.000000 6 N 6.787500 5.089952 5.482504 4.137889 4.676816 7 N 6.465352 5.141431 3.517901 4.007000 4.646070 8 N 5.272665 5.257692 3.659437 2.862381 3.632789 9 N 2.609949 7.794463 4.733945 4.200104 4.264075 10 N 9.342025 14.878348 11.574413 11.708007 11.642937 11 C 7.212522 5.012525 4.716627 4.565135 5.118707 12 C 5.526369 5.216639 4.891482 2.987603 3.667569 13 C 4.214874 5.748459 2.999637 2.346369 3.198516 14 C 3.324672 4.905660 2.853065 1.410676 1.953394 15 C 4.577564 3.622224 2.366750 2.465423 2.543481 16 C 5.121690 2.352033 3.636831 2.781114 2.520625 17 C 6.434158 1.350901 4.097964 4.169126 3.856492 18 C 7.171082 2.377658 3.631606 5.060811 4.858998 19 C 6.805646 3.633775 2.374496 4.895085 4.875751 20 C 5.595797 4.076401 1.376690 3.769233 3.898583 21 C 2.816617 5.871375 2.861197 2.397737 2.692658 22 C 1.777365 6.776141 4.173527 2.859507 2.989740 23 C 1.683067 8.576785 6.590268 4.421178 4.385505 24 C 2.564198 8.723027 6.052664 4.889929 4.886214 25 C 3.991115 9.975215 7.058430 6.347961 6.319727 26 C 4.673732 11.086460 8.404173 7.289499 7.242978 27 C 6.053418 12.278463 9.422531 8.631533 8.574715 28 C 6.758823 12.467572 9.284508 9.123302 9.070537 29 C 6.316215 11.498479 8.091222 8.399381 8.361340 30 C 5.008782 10.221146 6.887547 7.015466 6.991307 31 C 8.182589 13.788923 10.530053 10.548194 10.487891 32 H 8.253765 5.244749 5.269725 5.581594 6.071248 33 H 4.967544 5.617731 5.502514 2.661333 3.334072 34 H 4.822628 2.565591 4.532883 2.427378 2.017505 35 H 8.186439 2.591496 4.546168 6.104924 5.844151 36 H 3.766099 6.152287 2.190060 3.379475 3.649430 37 H 2.418023 9.362095 7.659718 5.197325 5.119343 38 H 4.381108 11.132399 8.780018 7.129220 7.081812 39 H 6.739549 13.155770 10.444682 9.414505 9.349487 40 H 7.154556 11.841631 8.235380 9.035791 9.001074 41 H 4.966003 9.513620 5.958295 6.589530 6.582778 42 H 4.856175 6.198258 2.365045 3.300623 4.069878 43 H 3.842392 6.622586 3.921702 2.497065 3.445940 6 7 8 9 10 6 N 0.000000 7 N 2.262819 0.000000 8 N 2.188323 1.351525 0.000000 9 N 7.949159 6.870276 5.999168 0.000000 10 N 15.508419 14.278557 13.485798 7.598352 0.000000 11 C 1.359385 1.320306 2.080314 7.936070 15.439378 12 C 1.320684 2.207566 1.346134 6.759358 14.284815 13 C 3.587507 2.428287 1.438896 4.643676 12.066164 14 C 4.254699 3.352185 2.457249 3.772967 11.363057 15 C 4.242172 3.172467 2.844042 4.692915 12.122328 16 C 4.075148 3.662981 3.396952 5.668101 13.044098 17 C 4.672505 4.212010 4.343863 6.745103 13.906743 18 C 5.386728 4.399375 4.829546 6.996206 13.906927 19 C 5.487048 3.975980 4.440415 6.256274 13.078207 20 C 4.932651 3.318227 3.465536 5.101589 12.197728 21 C 5.696813 4.550095 3.747870 2.375000 9.921909 22 C 6.679403 5.785070 4.819913 1.343110 8.896316 23 C 8.419982 7.914904 6.774507 2.307059 7.766904 24 C 8.818001 7.954695 6.962572 1.336543 6.853179 25 C 10.239027 9.256518 8.323284 2.434499 5.384290 26 C 11.229440 10.405859 9.388066 3.711014 4.830676 27 C 12.549922 11.627386 10.658037 4.853777 3.507125 28 C 12.959086 11.820261 10.973099 5.054465 2.592742 29 C 12.119254 10.828945 10.084796 4.215253 3.508543 30 C 10.749479 9.510968 8.736215 2.830809 4.830325 31 C 14.363053 13.169601 12.354706 6.452552 1.162949 32 H 2.151649 2.099265 3.122607 8.870512 16.334729 33 H 2.152577 3.232410 2.130847 6.566305 14.002225 34 H 3.912079 4.066717 3.541912 5.860265 13.255594 35 H 6.165927 5.272625 5.822465 7.953665 14.650375 36 H 6.196154 4.694654 4.159822 2.551374 9.719788 37 H 9.151762 8.819529 7.624285 3.342694 7.697509 38 H 11.071436 10.454684 9.345797 4.067813 5.631031 39 H 13.346489 12.524673 11.505248 5.817395 3.488251 40 H 12.623320 11.187068 10.552093 4.857573 3.489867 41 H 10.159569 8.781046 8.115536 2.472540 5.650146 42 H 4.212848 2.499043 2.051654 4.719754 11.902947 43 H 4.004813 3.239808 2.080922 4.561239 11.807735 11 12 13 14 15 11 C 0.000000 12 C 2.088856 0.000000 13 C 3.460898 2.511807 0.000000 14 C 4.247669 3.193945 1.550248 0.000000 15 C 3.962128 3.580275 2.535396 1.559729 0.000000 16 C 4.014039 3.662479 3.533396 2.554975 1.397043 17 C 4.391584 4.606434 4.662817 3.826177 2.396233 18 C 4.762573 5.381590 5.048049 4.356640 2.797957 19 C 4.689328 5.305343 4.401068 3.862340 2.430947 20 C 4.270847 4.462813 3.142029 2.585251 1.395351 21 C 5.595940 4.598774 2.494845 1.476779 2.449899 22 C 6.763338 5.479468 3.539826 2.560197 3.654658 23 C 8.766669 7.145084 5.571952 4.717764 5.890739 24 C 8.954076 7.571537 5.631921 4.780108 5.810665 25 C 10.312274 8.996867 6.951622 6.149593 7.090293 26 C 11.412675 9.953024 8.040942 7.276328 8.304443 27 C 12.677729 11.279251 9.282571 8.538945 9.504090 28 C 12.944222 11.727423 9.566251 8.826819 9.651591 29 C 11.992607 10.936132 8.678056 7.931681 8.636391 30 C 10.651368 9.565467 7.339429 6.557799 7.301603 31 C 14.315968 13.136035 10.939556 10.221994 11.007235 32 H 1.081548 3.132860 4.448686 5.201234 4.707560 33 H 3.149177 1.079616 2.838422 3.303309 3.989436 34 H 4.211636 3.436149 3.765075 2.778236 2.177778 35 H 5.501232 6.310442 6.117795 5.444260 3.884936 36 H 5.862208 5.208498 2.918228 2.197174 2.685743 37 H 9.604735 7.872016 6.481866 5.666774 6.857034 38 H 11.380918 9.776880 8.059229 7.315656 8.442515 39 H 13.542611 12.059052 10.148569 9.424261 10.439965 40 H 12.389755 11.487127 9.154050 8.433358 9.007169 41 H 9.953851 9.033333 6.735852 5.953821 6.557691 42 H 3.750796 3.336936 1.087630 2.183742 2.840485 43 H 4.126496 2.786288 1.092393 2.158698 3.472497 16 17 18 19 20 16 C 0.000000 17 C 1.388487 0.000000 18 C 2.435293 1.397619 0.000000 19 C 2.807654 2.400337 1.386069 0.000000 20 C 2.397505 2.725629 2.371447 1.370146 0.000000 21 C 3.585055 4.729592 5.032344 4.314186 3.018053 22 C 4.566075 5.761783 6.185736 5.565403 4.331587 23 C 6.535684 7.769102 8.370692 7.895594 6.710161 24 C 6.649116 7.779029 8.153810 7.508834 6.359315 25 C 7.964908 9.015751 9.275801 8.562867 7.481721 26 C 9.102210 10.198350 10.550058 9.895087 8.795545 27 C 10.334086 11.373267 11.637799 10.934686 9.886486 28 C 10.560362 11.496333 11.595547 10.804532 9.841158 29 C 9.605400 10.468802 10.455571 9.604512 8.692668 30 C 8.270830 9.184929 9.237204 8.410576 7.436520 31 C 11.924366 12.816855 12.857016 12.042549 11.127826 32 H 4.659948 4.742746 4.939768 4.951699 4.802945 33 H 4.003003 5.103807 6.036529 6.010564 5.073331 34 H 1.083593 2.135027 3.403801 3.889806 3.398113 35 H 3.400197 2.139581 1.090771 2.178584 3.379926 36 H 3.976829 4.902648 4.897758 3.944062 2.711146 37 H 7.400766 8.643604 9.323203 8.915052 7.741882 38 H 9.150812 10.316255 10.801149 10.230221 9.086206 39 H 11.225592 12.293817 12.617269 11.950070 10.885598 40 H 10.014363 10.777393 10.627375 9.717490 8.901144 41 H 7.585219 8.422142 8.362890 7.474964 6.550952 42 H 4.046477 4.992881 5.079387 4.178138 2.941659 43 H 4.386146 5.611492 6.094756 5.468281 4.176150 21 22 23 24 25 21 C 0.000000 22 C 1.380619 0.000000 23 C 3.788680 2.423239 0.000000 24 C 3.522595 2.221967 1.406771 0.000000 25 C 4.800166 3.603181 2.553713 1.469149 0.000000 26 C 6.013133 4.724200 3.018468 2.505680 1.401998 27 C 7.213304 5.983376 4.403292 3.775039 2.421544 28 C 7.409036 6.328165 5.213487 4.260475 2.791548 29 C 6.471018 5.550223 4.969076 3.755035 2.422177 30 C 5.104809 4.165846 3.793878 2.476228 1.402960 31 C 8.789104 7.742402 6.617774 5.690244 4.221341 32 H 6.511619 7.732514 9.797384 9.934569 11.270789 33 H 4.621678 5.254650 6.607942 7.212896 8.661003 34 H 3.903904 4.658886 6.335563 6.675813 8.053740 35 H 6.079504 7.201919 9.348854 9.103123 10.173501 36 H 1.084743 2.090392 4.457533 3.863306 4.920838 37 H 4.837656 3.487899 1.082328 2.239362 2.937004 38 H 6.191855 4.836057 2.714301 2.745119 2.168270 39 H 8.147717 6.872453 5.059658 4.653191 3.406549 40 H 6.957854 6.196334 5.915808 4.625103 3.407851 41 H 4.479826 3.780384 4.068043 2.667097 2.151028 42 H 2.682826 3.841713 6.012733 5.829178 7.021761 43 H 2.805801 3.479863 5.156544 5.360043 6.679104 26 27 28 29 30 26 C 0.000000 27 C 1.386802 0.000000 28 C 2.410245 1.401775 0.000000 29 C 2.795800 2.433036 1.402702 0.000000 30 C 2.421345 2.794469 2.409317 1.385604 0.000000 31 C 3.716301 2.449679 1.429793 2.451274 3.715935 32 H 12.405899 13.652444 13.865900 12.867283 11.541636 33 H 9.503600 10.859788 11.425146 10.743602 9.372370 34 H 9.078231 10.364031 10.728090 9.885096 8.531114 35 H 11.452045 12.500482 12.404444 11.240414 10.069486 36 H 6.242272 7.316097 7.307450 6.222604 4.923591 37 H 2.881554 4.213318 5.257297 5.298233 4.310141 38 H 1.084846 2.131308 3.386646 3.880514 3.411963 39 H 2.149911 1.084814 2.159269 3.414732 3.879255 40 H 3.880772 3.414570 2.159957 1.084999 2.149884 41 H 3.400398 3.878988 3.396788 2.147269 1.084594 42 H 8.190336 9.345613 9.484482 8.501944 7.218827 43 H 7.643810 8.904869 9.302001 8.534711 7.212417 31 32 33 34 35 31 C 0.000000 32 H 15.222331 0.000000 33 H 12.845530 4.165334 0.000000 34 H 12.118540 4.939850 3.523421 0.000000 35 H 13.627874 5.502374 6.989860 4.268989 0.000000 36 H 8.624903 6.677333 5.405914 4.532509 5.892976 37 H 6.588504 10.652835 7.228799 7.093370 10.289297 38 H 4.578934 12.407957 9.222309 9.000925 11.732071 39 H 2.671627 14.538333 11.573932 11.188918 13.485860 40 H 2.673425 13.210854 11.381610 10.393290 11.352852 41 H 4.595483 10.795267 8.950885 7.958681 9.174061 42 H 10.808245 4.594251 3.830772 4.507965 6.112945 43 H 10.678703 5.155673 2.775423 4.419978 7.171571 36 37 38 39 40 36 H 0.000000 37 H 5.537314 0.000000 38 H 6.592248 2.216571 0.000000 39 H 8.315520 4.659289 2.455671 0.000000 40 H 6.553343 6.323548 4.965444 4.308537 0.000000 41 H 4.122300 4.794163 4.305764 4.963791 2.482383 42 H 2.687552 6.983860 8.335522 10.260999 8.868883 43 H 3.384890 5.977122 7.564981 9.704382 9.098242 41 42 43 41 H 0.000000 42 H 6.519486 0.000000 43 H 6.742758 1.784382 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3401742 0.0577695 0.0549409 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.1068683993 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2815.0621063326 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.00D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-19779.chk" B after Tr= -0.000215 0.000118 -0.000058 Rot= 1.000000 -0.000002 0.000001 0.000008 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36582192. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 203. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2826 1307. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1641. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 3266 2763. Error on total polarization charges = 0.01016 SCF Done: E(RAPFD) = -1753.59186300 A.U. after 6 cycles NFock= 6 Conv=0.51D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000583 -0.000000247 -0.000000047 2 9 0.000000111 0.000001323 -0.000000042 3 9 0.000000805 -0.000000016 0.000000458 4 8 -0.000000607 -0.000000239 0.000000023 5 1 -0.000000223 0.000000474 -0.000000375 6 7 -0.000000074 -0.000000205 -0.000000348 7 7 0.000000673 -0.000000055 -0.000000037 8 7 -0.000000066 -0.000000296 -0.000000132 9 7 0.000000252 -0.000000050 -0.000000402 10 7 0.000000422 -0.000000622 0.000000339 11 6 -0.000000312 0.000000437 0.000000275 12 6 -0.000000412 -0.000000097 -0.000000145 13 6 -0.000000395 -0.000000404 -0.000000060 14 6 -0.000000398 0.000000878 0.000000410 15 6 0.000000320 0.000000021 0.000000013 16 6 0.000000338 0.000001242 -0.000000075 17 6 -0.000000029 0.000000954 -0.000000322 18 6 0.000000760 0.000001231 0.000000507 19 6 0.000000774 0.000000418 0.000000517 20 6 0.000000478 0.000000637 0.000000112 21 6 0.000000254 -0.000000415 -0.000000553 22 6 -0.000000188 0.000000063 -0.000000190 23 6 -0.000000603 -0.000000034 -0.000000710 24 6 -0.000000347 -0.000000645 0.000000773 25 6 -0.000000191 -0.000000194 -0.000000049 26 6 -0.000000283 -0.000000542 -0.000000452 27 6 -0.000000424 -0.000000292 0.000000214 28 6 0.000000316 -0.000000655 0.000000025 29 6 0.000000267 -0.000000256 0.000000338 30 6 0.000000224 -0.000000561 0.000000036 31 6 -0.000000183 -0.000000798 -0.000000070 32 1 0.000000225 0.000000081 0.000000096 33 1 -0.000000590 -0.000000046 -0.000000161 34 1 -0.000000416 0.000000724 -0.000000095 35 1 0.000000631 0.000001258 0.000000251 36 1 0.000000301 -0.000000003 0.000000174 37 1 -0.000000839 -0.000000328 -0.000000482 38 1 -0.000000760 -0.000000602 -0.000000273 39 1 -0.000000490 -0.000000698 -0.000000274 40 1 0.000000596 -0.000000429 0.000000315 41 1 0.000000386 -0.000000198 0.000000243 42 1 0.000000346 -0.000000368 0.000000135 43 1 -0.000000064 -0.000000446 0.000000037 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001323 RMS 0.000000460 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000652 RMS 0.000000118 Search for a local minimum. Step number 28 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 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= -1.16D-10 DEPred=-1.24D-10 R= 9.32D-01 Trust test= 9.32D-01 RLast= 5.28D-04 DXMaxT set to 3.93D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 ITU= 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00034 0.00321 0.00536 0.00696 0.01126 Eigenvalues --- 0.01290 0.01436 0.01561 0.01579 0.01794 Eigenvalues --- 0.01827 0.01854 0.01918 0.02018 0.02062 Eigenvalues --- 0.02068 0.02123 0.02127 0.02138 0.02165 Eigenvalues --- 0.02167 0.02183 0.02195 0.02200 0.02241 Eigenvalues --- 0.02274 0.02347 0.02413 0.02447 0.02479 Eigenvalues --- 0.02557 0.03757 0.04321 0.05358 0.05484 Eigenvalues --- 0.05681 0.06411 0.06559 0.07127 0.07388 Eigenvalues --- 0.07905 0.08455 0.09207 0.11901 0.12767 Eigenvalues --- 0.15234 0.15581 0.15826 0.15922 0.15970 Eigenvalues --- 0.16000 0.16001 0.16006 0.16021 0.16079 Eigenvalues --- 0.16118 0.16623 0.19628 0.21111 0.22043 Eigenvalues --- 0.22966 0.23084 0.23344 0.23716 0.23911 Eigenvalues --- 0.24048 0.24399 0.24752 0.24800 0.24974 Eigenvalues --- 0.25055 0.25448 0.25812 0.25892 0.26214 Eigenvalues --- 0.27031 0.29420 0.32899 0.33994 0.34379 Eigenvalues --- 0.34532 0.34910 0.35033 0.35255 0.35294 Eigenvalues --- 0.35313 0.35383 0.35389 0.35582 0.35725 Eigenvalues --- 0.35874 0.36088 0.36286 0.37620 0.39984 Eigenvalues --- 0.40895 0.41105 0.41168 0.41640 0.42342 Eigenvalues --- 0.43488 0.44229 0.44613 0.45299 0.45560 Eigenvalues --- 0.46050 0.46488 0.46642 0.46975 0.48441 Eigenvalues --- 0.48845 0.51476 0.51553 0.52291 0.53053 Eigenvalues --- 0.53824 0.54242 0.55258 0.56409 0.57807 Eigenvalues --- 0.60025 0.66841 1.26247 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-1.26373067D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.66679 0.33321 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00005631 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35873 0.00000 -0.00000 0.00000 0.00000 3.35873 R2 3.18054 -0.00000 -0.00000 -0.00000 -0.00000 3.18053 R3 2.55283 -0.00000 -0.00000 -0.00000 -0.00000 2.55283 R4 2.60157 0.00000 -0.00000 0.00000 -0.00000 2.60157 R5 1.82761 -0.00000 0.00000 -0.00000 -0.00000 1.82761 R6 2.66579 0.00000 0.00000 0.00000 0.00000 2.66579 R7 2.56887 0.00000 -0.00000 0.00000 0.00000 2.56887 R8 2.49573 0.00000 -0.00000 0.00000 0.00000 2.49573 R9 2.55401 0.00000 -0.00000 0.00000 0.00000 2.55401 R10 2.49502 -0.00000 -0.00000 -0.00000 -0.00000 2.49502 R11 2.54382 -0.00000 -0.00000 -0.00000 -0.00000 2.54382 R12 2.71912 0.00000 -0.00000 0.00000 0.00000 2.71912 R13 2.53811 0.00000 -0.00000 0.00000 -0.00000 2.53811 R14 2.52570 0.00000 0.00000 0.00000 0.00000 2.52570 R15 2.19766 0.00000 -0.00000 0.00000 0.00000 2.19766 R16 2.04383 -0.00000 -0.00000 0.00000 -0.00000 2.04383 R17 2.04018 -0.00000 0.00000 -0.00000 -0.00000 2.04018 R18 2.92954 -0.00000 -0.00000 0.00000 0.00000 2.92954 R19 2.05532 0.00000 0.00000 -0.00000 0.00000 2.05532 R20 2.06432 0.00000 -0.00000 0.00000 0.00000 2.06432 R21 2.94746 -0.00000 -0.00000 -0.00000 -0.00000 2.94746 R22 2.79071 -0.00000 0.00000 -0.00000 -0.00000 2.79071 R23 2.64003 -0.00000 -0.00000 -0.00000 -0.00000 2.64003 R24 2.63683 -0.00000 0.00000 0.00000 0.00000 2.63683 R25 2.62386 0.00000 0.00000 0.00000 0.00000 2.62386 R26 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 R27 2.64112 -0.00000 -0.00000 0.00000 -0.00000 2.64112 R28 2.61929 -0.00000 -0.00000 0.00000 0.00000 2.61929 R29 2.06126 0.00000 0.00000 0.00000 0.00000 2.06126 R30 2.58920 -0.00000 -0.00000 -0.00000 -0.00000 2.58920 R31 2.60899 0.00000 -0.00000 0.00000 0.00000 2.60899 R32 2.04987 0.00000 0.00000 0.00000 0.00000 2.04987 R33 2.65841 -0.00000 0.00000 -0.00000 0.00000 2.65841 R34 2.04530 -0.00000 -0.00000 0.00000 -0.00000 2.04530 R35 2.77629 0.00000 0.00000 0.00000 0.00000 2.77629 R36 2.64939 0.00000 0.00000 -0.00000 0.00000 2.64939 R37 2.65121 -0.00000 0.00000 -0.00000 0.00000 2.65121 R38 2.62068 0.00000 -0.00000 0.00000 0.00000 2.62068 R39 2.05006 0.00000 -0.00000 -0.00000 -0.00000 2.05006 R40 2.64897 -0.00000 -0.00000 -0.00000 -0.00000 2.64897 R41 2.05000 -0.00000 0.00000 -0.00000 -0.00000 2.05000 R42 2.65072 -0.00000 -0.00000 0.00000 -0.00000 2.65072 R43 2.70192 -0.00000 0.00000 -0.00000 -0.00000 2.70192 R44 2.61841 0.00000 -0.00000 0.00000 0.00000 2.61841 R45 2.05035 -0.00000 0.00000 -0.00000 -0.00000 2.05035 R46 2.04959 0.00000 -0.00000 -0.00000 -0.00000 2.04959 A1 1.55080 0.00000 0.00000 -0.00000 -0.00000 1.55080 A2 1.90320 -0.00000 -0.00000 0.00000 -0.00000 1.90320 A3 1.78726 -0.00000 -0.00000 0.00000 -0.00000 1.78726 A4 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0.00000 0.00000 -0.00790 D95 -0.00089 0.00000 0.00000 0.00000 0.00000 -0.00089 D96 -3.14085 0.00000 0.00000 -0.00000 0.00000 -3.14085 D97 3.13727 0.00000 0.00000 0.00000 0.00000 3.13728 D98 -0.00269 0.00000 0.00000 0.00000 0.00000 -0.00268 D99 0.00110 -0.00000 -0.00000 -0.00000 -0.00000 0.00110 D100 3.14139 -0.00000 -0.00000 -0.00000 -0.00000 3.14139 D101 3.14105 0.00000 -0.00000 0.00000 -0.00000 3.14105 D102 -0.00184 0.00000 0.00000 0.00000 0.00000 -0.00184 D103 0.00096 -0.00000 -0.00000 -0.00000 -0.00000 0.00095 D104 3.14082 0.00000 0.00000 -0.00000 0.00000 3.14082 D105 -3.13933 -0.00000 -0.00000 -0.00000 -0.00000 -3.13933 D106 0.00054 0.00000 0.00000 -0.00000 -0.00000 0.00054 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000343 0.000006 NO RMS Displacement 0.000056 0.000004 NO Predicted change in Energy=-2.829862D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.179899 5.338939 7.760169 2 9 0 -0.061045 7.397877 1.226795 3 9 0 2.934712 10.140175 4.857464 4 8 0 2.661478 5.911315 5.074922 5 1 0 1.713628 5.731437 5.007337 6 7 0 4.870045 6.188633 1.586737 7 7 0 4.825226 8.208542 2.605711 8 7 0 4.671883 7.215136 3.509178 9 7 0 1.846643 7.719291 8.777370 10 7 0 -0.025812 9.143479 16.002365 11 6 0 4.943383 7.541231 1.472599 12 6 0 4.690194 6.022826 2.884569 13 6 0 4.371245 7.507041 4.885707 14 6 0 2.860150 7.304908 5.166780 15 6 0 2.030699 8.087292 4.102525 16 6 0 1.298410 7.379708 3.146069 17 6 0 0.639457 8.090042 2.151532 18 6 0 0.644369 9.487196 2.115839 19 6 0 1.402432 10.183578 3.044052 20 6 0 2.091594 9.477118 3.994457 21 6 0 2.493521 7.835871 6.495138 22 6 0 2.160698 7.110816 7.621917 23 6 0 1.773964 5.495166 9.386060 24 6 0 1.637726 6.843126 9.764810 25 6 0 1.283022 7.313429 11.110693 26 6 0 1.204631 6.432244 12.198335 27 6 0 0.867085 6.898773 13.459934 28 6 0 0.604317 8.262999 13.646521 29 6 0 0.682415 9.154112 12.566063 30 6 0 1.020314 8.677114 11.309800 31 6 0 0.256855 8.748328 14.945764 32 1 0 5.096234 8.049272 0.530114 33 1 0 4.570271 5.088899 3.412747 34 1 0 1.273180 6.296690 3.121388 35 1 0 0.015160 9.983943 1.376165 36 1 0 2.489325 8.913802 6.616442 37 1 0 1.638050 4.616490 10.003223 38 1 0 1.415219 5.375337 12.073875 39 1 0 0.808945 6.215300 14.300354 40 1 0 0.477591 10.208797 12.717422 41 1 0 1.083312 9.355902 10.466224 42 1 0 4.660304 8.537873 5.077463 43 1 0 4.934273 6.835956 5.538368 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.207359 0.000000 3 F 5.661033 5.447616 0.000000 4 O 2.787487 4.942679 4.243253 0.000000 5 H 2.819494 4.496552 4.577169 0.967132 0.000000 6 N 6.787498 5.089940 5.482505 4.137887 4.676805 7 N 6.465354 5.141423 3.517903 4.007001 4.646062 8 N 5.272668 5.257687 3.659438 2.862382 3.632783 9 N 2.609949 7.794470 4.733945 4.200102 4.264084 10 N 9.342028 14.878368 11.574408 11.708007 11.642953 11 C 7.212522 5.012511 4.716628 4.565134 5.118695 12 C 5.526369 5.216632 4.891481 2.987603 3.667560 13 C 4.214878 5.748456 2.999636 2.346369 3.198515 14 C 3.324672 4.905660 2.853063 1.410677 1.953394 15 C 4.577561 3.622224 2.366749 2.465423 2.543476 16 C 5.121687 2.352033 3.636830 2.781116 2.520619 17 C 6.434154 1.350901 4.097965 4.169128 3.856486 18 C 7.171077 2.377659 3.631606 5.060812 4.858991 19 C 6.805640 3.633775 2.374496 4.895085 4.875745 20 C 5.595794 4.076401 1.376690 3.769234 3.898578 21 C 2.816617 5.871378 2.861195 2.397736 2.692662 22 C 1.777366 6.776144 4.173525 2.859505 2.989748 23 C 1.683066 8.576781 6.590267 4.421173 4.385509 24 C 2.564199 8.723031 6.052664 4.889927 4.886222 25 C 3.991116 9.975223 7.058430 6.347959 6.319737 26 C 4.673733 11.086436 8.404184 7.289498 7.242973 27 C 6.053420 12.278445 9.422540 8.631532 8.574714 28 C 6.758825 12.467587 9.284505 9.123301 9.070550 29 C 6.316218 11.498525 8.091208 8.399381 8.361366 30 C 5.008785 10.221192 6.887533 7.015466 6.991334 31 C 8.182592 13.788941 10.530050 10.548193 10.487906 32 H 8.253763 5.244732 5.269726 5.581593 6.071236 33 H 4.967543 5.617727 5.502512 2.661332 3.334064 34 H 4.822625 2.565590 4.532882 2.427381 2.017500 35 H 8.186432 2.591497 4.546168 6.104925 5.844144 36 H 3.766099 6.152293 2.190060 3.379474 3.649435 37 H 2.418021 9.362089 7.659716 5.197319 5.119346 38 H 4.381110 11.132348 8.780041 7.129220 7.081795 39 H 6.739550 13.155732 10.444696 9.414503 9.349478 40 H 7.154560 11.841702 8.235356 9.035791 9.001109 41 H 4.966007 9.513698 5.958267 6.589531 6.582818 42 H 4.856182 6.198255 2.365045 3.300624 4.069878 43 H 3.842399 6.622584 3.921700 2.497066 3.445941 6 7 8 9 10 6 N 0.000000 7 N 2.262819 0.000000 8 N 2.188323 1.351525 0.000000 9 N 7.949156 6.870276 5.999167 0.000000 10 N 15.508413 14.278551 13.485792 7.598352 0.000000 11 C 1.359385 1.320306 2.080314 7.936069 15.439372 12 C 1.320684 2.207566 1.346133 6.759355 14.284809 13 C 3.587507 2.428288 1.438896 4.643674 12.066157 14 C 4.254698 3.352185 2.457250 3.772966 11.363056 15 C 4.242168 3.172465 2.844041 4.692918 12.122333 16 C 4.075139 3.662974 3.396947 5.668106 13.044110 17 C 4.672497 4.212004 4.343860 6.745109 13.906758 18 C 5.386725 4.399374 4.829546 6.996209 13.906937 19 C 5.487049 3.975982 4.440416 6.256274 13.078210 20 C 4.932651 3.318229 3.465537 5.101590 12.197729 21 C 5.696811 4.550095 3.747869 2.375001 9.921908 22 C 6.679400 5.785070 4.819913 1.343110 8.896317 23 C 8.419980 7.914906 6.774509 2.307058 7.766909 24 C 8.818000 7.954697 6.962573 1.336544 6.853180 25 C 10.239025 9.256519 8.323284 2.434499 5.384291 26 C 11.229453 10.405881 9.388088 3.711020 4.830676 27 C 12.549933 11.627404 10.658054 4.853781 3.507125 28 C 12.959082 11.820258 10.973095 5.054465 2.592742 29 C 12.119237 10.828923 10.084772 4.215249 3.508543 30 C 10.749462 9.510945 8.736192 2.830803 4.830325 31 C 14.363049 13.169597 12.354702 6.452552 1.162949 32 H 2.151649 2.099265 3.122608 8.870511 16.334724 33 H 2.152577 3.232410 2.130846 6.566300 14.002218 34 H 3.912067 4.066709 3.541907 5.860272 13.255609 35 H 6.165926 5.272625 5.822466 7.953667 14.650386 36 H 6.196153 4.694655 4.159821 2.551374 9.719785 37 H 9.151757 8.819530 7.624285 3.342693 7.697517 38 H 11.071465 10.454727 9.345842 4.067824 5.631030 39 H 13.346509 12.524703 11.505278 5.817401 3.488251 40 H 12.623293 11.187030 10.552054 4.857566 3.489867 41 H 10.159539 8.781003 8.115492 2.472529 5.650146 42 H 4.212848 2.499043 2.051654 4.719754 11.902938 43 H 4.004815 3.239809 2.080923 4.561236 11.807724 11 12 13 14 15 11 C 0.000000 12 C 2.088856 0.000000 13 C 3.460898 2.511807 0.000000 14 C 4.247667 3.193944 1.550248 0.000000 15 C 3.962124 3.580272 2.535394 1.559728 0.000000 16 C 4.014027 3.662473 3.533394 2.554975 1.397043 17 C 4.391574 4.606430 4.662816 3.826177 2.396234 18 C 4.762568 5.381589 5.048048 4.356639 2.797957 19 C 4.689328 5.305344 4.401068 3.862338 2.430947 20 C 4.270846 4.462814 3.142028 2.585250 1.395351 21 C 5.595939 4.598773 2.494844 1.476778 2.449900 22 C 6.763336 5.479466 3.539825 2.560197 3.654658 23 C 8.766668 7.145083 5.571956 4.717764 5.890736 24 C 8.954076 7.571537 5.631923 4.780110 5.810667 25 C 10.312273 8.996865 6.951623 6.149594 7.090296 26 C 11.412691 9.953040 8.040968 7.276335 8.304439 27 C 12.677743 11.279264 9.282592 8.538950 9.504088 28 C 12.944219 11.727419 9.566247 8.826819 9.651595 29 C 11.992588 10.936113 8.678028 7.931675 8.636402 30 C 10.651349 9.565447 7.339400 6.557793 7.301615 31 C 14.315964 13.136030 10.939550 10.221994 11.007240 32 H 1.081548 3.132860 4.448686 5.201232 4.707555 33 H 3.149177 1.079616 2.838421 3.303307 3.989433 34 H 4.211624 3.436141 3.765073 2.778237 2.177778 35 H 5.501229 6.310442 6.117795 5.444260 3.884936 36 H 5.862207 5.208497 2.918226 2.197173 2.685746 37 H 9.604732 7.872014 6.481868 5.666772 6.857031 38 H 11.380953 9.776914 8.059282 7.315671 8.442508 39 H 13.542635 12.059074 10.148603 9.424270 10.439959 40 H 12.389723 11.487096 9.154004 8.433348 9.007184 41 H 9.953817 9.033299 6.735797 5.953809 6.557711 42 H 3.750796 3.336935 1.087630 2.183743 2.840484 43 H 4.126497 2.786289 1.092393 2.158698 3.472496 16 17 18 19 20 16 C 0.000000 17 C 1.388488 0.000000 18 C 2.435292 1.397618 0.000000 19 C 2.807653 2.400337 1.386069 0.000000 20 C 2.397505 2.725629 2.371448 1.370145 0.000000 21 C 3.585057 4.729595 5.032344 4.314185 3.018053 22 C 4.566077 5.761786 6.185736 5.565401 4.331586 23 C 6.535682 7.769099 8.370687 7.895588 6.710158 24 C 6.649120 7.779033 8.153810 7.508833 6.359315 25 C 7.964914 9.015757 9.275803 8.562867 7.481721 26 C 9.102198 10.198332 10.550040 9.895075 8.795543 27 C 10.334078 11.373254 11.637784 10.934676 9.886483 28 C 10.560372 11.496344 11.595554 10.804534 9.841159 29 C 9.605428 10.468837 10.455599 9.604525 8.692672 30 C 8.270859 9.184965 9.237234 8.410591 7.436525 31 C 11.924377 12.816868 12.857024 12.042551 11.127827 32 H 4.659936 4.742733 4.939762 4.951699 4.802944 33 H 4.002998 5.103805 6.036529 6.010565 5.073331 34 H 1.083593 2.135026 3.403800 3.889805 3.398113 35 H 3.400196 2.139580 1.090771 2.178584 3.379926 36 H 3.976834 4.902654 4.897761 3.944063 2.711148 37 H 7.400763 8.643599 9.323197 8.915046 7.741878 38 H 9.150786 10.316217 10.801114 10.230203 9.086204 39 H 11.225573 12.293789 12.617241 11.950053 10.885594 40 H 10.014404 10.777447 10.627421 9.717512 8.901151 41 H 7.585267 8.422204 8.362944 7.474992 6.550961 42 H 4.046475 4.992879 5.079386 4.178138 2.941659 43 H 4.386144 5.611492 6.094756 5.468280 4.176150 21 22 23 24 25 21 C 0.000000 22 C 1.380619 0.000000 23 C 3.788680 2.423239 0.000000 24 C 3.522597 2.221969 1.406772 0.000000 25 C 4.800167 3.603182 2.553715 1.469150 0.000000 26 C 6.013141 4.724206 3.018467 2.505681 1.401998 27 C 7.213310 5.983380 4.403293 3.775040 2.421545 28 C 7.409036 6.328167 5.213492 4.260476 2.791549 29 C 6.471012 5.550221 4.969082 3.755036 2.422177 30 C 5.104802 4.165843 3.793884 2.476228 1.402960 31 C 8.789104 7.742403 6.617778 5.690245 4.221342 32 H 6.511617 7.732512 9.797383 9.934570 11.270789 33 H 4.621675 5.254647 6.607939 7.212894 8.661000 34 H 3.903907 4.658889 6.335562 6.675817 8.053747 35 H 6.079504 7.201918 9.348847 9.103122 10.173503 36 H 1.084743 2.090392 4.457533 3.863307 4.920838 37 H 4.837655 3.487899 1.082328 2.239363 2.937008 38 H 6.191872 4.836068 2.714297 2.745122 2.168271 39 H 8.147726 6.872459 5.059657 4.653192 3.406549 40 H 6.957842 6.196330 5.915815 4.625103 3.407851 41 H 4.479811 3.780377 4.068051 2.667096 2.151028 42 H 2.682826 3.841715 6.012739 5.829182 7.021763 43 H 2.805799 3.479863 5.156549 5.360045 6.679102 26 27 28 29 30 26 C 0.000000 27 C 1.386802 0.000000 28 C 2.410245 1.401775 0.000000 29 C 2.795800 2.433036 1.402701 0.000000 30 C 2.421344 2.794468 2.409317 1.385604 0.000000 31 C 3.716301 2.449678 1.429793 2.451274 3.715935 32 H 12.405915 13.652458 13.865898 12.867265 11.541618 33 H 9.503613 10.859798 11.425140 10.743583 9.372350 34 H 9.078217 10.364022 10.728101 9.885127 8.531146 35 H 11.452021 12.500462 12.404451 11.240448 10.069521 36 H 6.242283 7.316105 7.307449 6.222593 4.923579 37 H 2.881550 4.213319 5.257304 5.298244 4.310152 38 H 1.084846 2.131307 3.386646 3.880514 3.411963 39 H 2.149911 1.084814 2.159269 3.414732 3.879254 40 H 3.880772 3.414570 2.159957 1.084999 2.149883 41 H 3.400398 3.878987 3.396787 2.147268 1.084594 42 H 8.190370 9.345640 9.484479 8.501910 7.218791 43 H 7.643845 8.904896 9.301995 8.534672 7.212376 31 32 33 34 35 31 C 0.000000 32 H 15.222327 0.000000 33 H 12.845524 4.165335 0.000000 34 H 12.118552 4.939837 3.523416 0.000000 35 H 13.627883 5.502369 6.989861 4.268988 0.000000 36 H 8.624901 6.677332 5.405912 4.532514 5.892979 37 H 6.588512 10.652832 7.228795 7.093367 10.289289 38 H 4.578932 12.407990 9.222340 9.000894 11.732026 39 H 2.671627 14.538356 11.573951 11.188896 13.485823 40 H 2.673426 13.210824 11.381580 10.393334 11.352908 41 H 4.595483 10.795235 8.950851 7.958733 9.174124 42 H 10.808239 4.594251 3.830771 4.507964 6.112945 43 H 10.678694 5.155674 2.775423 4.419977 7.171572 36 37 38 39 40 36 H 0.000000 37 H 5.537314 0.000000 38 H 6.592270 2.216552 0.000000 39 H 8.315533 4.659285 2.455669 0.000000 40 H 6.553323 6.323562 4.965444 4.308537 0.000000 41 H 4.122274 4.794177 4.305764 4.963790 2.482382 42 H 2.687551 6.983865 8.335586 10.261044 8.868824 43 H 3.384887 5.977126 7.565051 9.704428 9.098180 41 42 43 41 H 0.000000 42 H 6.519416 0.000000 43 H 6.742684 1.784381 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3401747 0.0577694 0.0549409 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.1070319503 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2815.0622698896 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.00D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-19779.chk" B after Tr= 0.000077 -0.000044 0.000023 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= 36582192. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 78. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2532 350. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 78. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2489 1733. Error on total polarization charges = 0.01016 SCF Done: E(RAPFD) = -1753.59186300 A.U. after 6 cycles NFock= 6 Conv=0.13D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000629 -0.000000143 -0.000000263 2 9 0.000000097 0.000001400 -0.000000062 3 9 0.000000815 0.000000221 0.000000621 4 8 -0.000000434 0.000000215 -0.000000204 5 1 -0.000000447 0.000000382 -0.000000295 6 7 -0.000000230 -0.000000067 -0.000000088 7 7 0.000000353 -0.000000033 0.000000027 8 7 -0.000000016 -0.000000180 0.000000035 9 7 -0.000000004 -0.000000080 -0.000000046 10 7 0.000000293 -0.000000696 0.000000194 11 6 -0.000000031 0.000000199 0.000000187 12 6 -0.000000389 -0.000000184 -0.000000326 13 6 -0.000000083 -0.000000275 -0.000000090 14 6 -0.000000116 0.000000009 0.000000259 15 6 0.000000163 0.000000460 -0.000000032 16 6 0.000000078 0.000000827 -0.000000033 17 6 0.000000174 0.000001090 0.000000014 18 6 0.000000621 0.000001187 0.000000426 19 6 0.000000643 0.000000561 0.000000244 20 6 0.000000532 0.000000250 -0.000000006 21 6 0.000000166 -0.000000115 -0.000000255 22 6 -0.000000108 -0.000000158 -0.000000018 23 6 -0.000000620 -0.000000124 -0.000000295 24 6 -0.000000244 -0.000000463 0.000000030 25 6 -0.000000151 -0.000000346 -0.000000047 26 6 -0.000000346 -0.000000487 -0.000000335 27 6 -0.000000313 -0.000000523 -0.000000045 28 6 0.000000108 -0.000000563 0.000000049 29 6 0.000000304 -0.000000361 0.000000193 30 6 0.000000217 -0.000000416 0.000000095 31 6 0.000000056 -0.000000648 0.000000171 32 1 0.000000237 0.000000116 0.000000111 33 1 -0.000000598 -0.000000114 -0.000000256 34 1 -0.000000308 0.000000757 -0.000000147 35 1 0.000000735 0.000001300 0.000000283 36 1 0.000000345 0.000000001 0.000000196 37 1 -0.000000826 -0.000000301 -0.000000476 38 1 -0.000000689 -0.000000545 -0.000000300 39 1 -0.000000486 -0.000000695 -0.000000213 40 1 0.000000578 -0.000000381 0.000000342 41 1 0.000000392 -0.000000210 0.000000222 42 1 0.000000286 -0.000000358 0.000000152 43 1 -0.000000123 -0.000000512 -0.000000018 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001400 RMS 0.000000410 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000289 RMS 0.000000045 Search for a local minimum. Step number 29 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 29 DE= 2.27D-11 DEPred=-2.83D-11 R=-8.03D-01 Trust test=-8.03D-01 RLast= 1.79D-04 DXMaxT set to 1.97D-01 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 0 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00046 0.00319 0.00541 0.00654 0.01119 Eigenvalues --- 0.01286 0.01454 0.01561 0.01580 0.01794 Eigenvalues --- 0.01828 0.01864 0.01917 0.02014 0.02060 Eigenvalues --- 0.02064 0.02109 0.02123 0.02128 0.02165 Eigenvalues --- 0.02167 0.02182 0.02195 0.02200 0.02243 Eigenvalues --- 0.02285 0.02349 0.02416 0.02448 0.02479 Eigenvalues --- 0.02560 0.03886 0.04322 0.05366 0.05480 Eigenvalues --- 0.05653 0.06359 0.06571 0.07126 0.07368 Eigenvalues --- 0.07925 0.08454 0.09198 0.11832 0.12801 Eigenvalues --- 0.15242 0.15577 0.15816 0.15895 0.15964 Eigenvalues --- 0.16000 0.16001 0.16006 0.16019 0.16091 Eigenvalues --- 0.16119 0.16644 0.19356 0.21000 0.22026 Eigenvalues --- 0.22916 0.23056 0.23389 0.23779 0.23891 Eigenvalues --- 0.24054 0.24562 0.24775 0.24823 0.24984 Eigenvalues --- 0.25103 0.25475 0.25784 0.25870 0.26142 Eigenvalues --- 0.27136 0.29525 0.32841 0.34023 0.34407 Eigenvalues --- 0.34712 0.34911 0.35019 0.35266 0.35288 Eigenvalues --- 0.35311 0.35385 0.35418 0.35597 0.35725 Eigenvalues --- 0.35887 0.36175 0.36349 0.37628 0.40225 Eigenvalues --- 0.40940 0.41115 0.41495 0.41629 0.42344 Eigenvalues --- 0.43508 0.44178 0.44606 0.45254 0.45527 Eigenvalues --- 0.46002 0.46500 0.46610 0.46983 0.48471 Eigenvalues --- 0.48777 0.51406 0.51627 0.52325 0.53164 Eigenvalues --- 0.53682 0.54122 0.55201 0.56163 0.57579 Eigenvalues --- 0.59950 0.67196 1.26270 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-1.54264954D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.78741 0.21259 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001069 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35873 0.00000 -0.00000 0.00000 0.00000 3.35873 R2 3.18053 -0.00000 0.00000 -0.00000 0.00000 3.18053 R3 2.55283 -0.00000 0.00000 -0.00000 -0.00000 2.55283 R4 2.60157 0.00000 0.00000 0.00000 0.00000 2.60157 R5 1.82761 -0.00000 0.00000 -0.00000 -0.00000 1.82761 R6 2.66579 -0.00000 -0.00000 0.00000 -0.00000 2.66579 R7 2.56887 0.00000 -0.00000 0.00000 0.00000 2.56887 R8 2.49573 -0.00000 -0.00000 -0.00000 -0.00000 2.49573 R9 2.55401 0.00000 -0.00000 0.00000 0.00000 2.55401 R10 2.49502 -0.00000 0.00000 -0.00000 -0.00000 2.49502 R11 2.54382 0.00000 0.00000 0.00000 0.00000 2.54382 R12 2.71912 -0.00000 -0.00000 -0.00000 -0.00000 2.71912 R13 2.53811 0.00000 0.00000 0.00000 0.00000 2.53811 R14 2.52570 0.00000 -0.00000 0.00000 0.00000 2.52570 R15 2.19766 0.00000 -0.00000 0.00000 0.00000 2.19766 R16 2.04383 -0.00000 0.00000 -0.00000 -0.00000 2.04383 R17 2.04018 0.00000 0.00000 -0.00000 -0.00000 2.04018 R18 2.92954 -0.00000 -0.00000 0.00000 0.00000 2.92954 R19 2.05532 0.00000 -0.00000 0.00000 0.00000 2.05532 R20 2.06432 0.00000 -0.00000 0.00000 0.00000 2.06432 R21 2.94746 -0.00000 0.00000 -0.00000 0.00000 2.94746 R22 2.79071 -0.00000 0.00000 -0.00000 -0.00000 2.79071 R23 2.64003 -0.00000 0.00000 -0.00000 -0.00000 2.64003 R24 2.63683 -0.00000 -0.00000 -0.00000 -0.00000 2.63683 R25 2.62386 -0.00000 -0.00000 0.00000 -0.00000 2.62386 R26 2.04769 0.00000 -0.00000 0.00000 0.00000 2.04769 R27 2.64112 -0.00000 0.00000 -0.00000 -0.00000 2.64112 R28 2.61929 -0.00000 -0.00000 -0.00000 -0.00000 2.61929 R29 2.06126 -0.00000 -0.00000 -0.00000 -0.00000 2.06126 R30 2.58920 -0.00000 0.00000 -0.00000 -0.00000 2.58920 R31 2.60899 0.00000 -0.00000 0.00000 0.00000 2.60899 R32 2.04987 0.00000 -0.00000 0.00000 0.00000 2.04987 R33 2.65841 -0.00000 -0.00000 -0.00000 -0.00000 2.65841 R34 2.04530 -0.00000 0.00000 -0.00000 -0.00000 2.04530 R35 2.77629 -0.00000 -0.00000 -0.00000 -0.00000 2.77629 R36 2.64939 -0.00000 -0.00000 -0.00000 -0.00000 2.64939 R37 2.65121 -0.00000 -0.00000 -0.00000 -0.00000 2.65121 R38 2.62068 0.00000 -0.00000 0.00000 0.00000 2.62068 R39 2.05006 0.00000 0.00000 0.00000 0.00000 2.05006 R40 2.64897 -0.00000 0.00000 -0.00000 -0.00000 2.64897 R41 2.05000 0.00000 0.00000 -0.00000 0.00000 2.05000 R42 2.65072 0.00000 0.00000 0.00000 0.00000 2.65072 R43 2.70192 0.00000 0.00000 0.00000 0.00000 2.70192 R44 2.61841 0.00000 -0.00000 0.00000 0.00000 2.61841 R45 2.05035 -0.00000 0.00000 -0.00000 -0.00000 2.05035 R46 2.04959 0.00000 0.00000 0.00000 0.00000 2.04959 A1 1.55080 0.00000 0.00000 0.00000 0.00000 1.55080 A2 1.90320 0.00000 0.00000 -0.00000 0.00000 1.90320 A3 1.78726 -0.00000 0.00000 -0.00000 -0.00000 1.78726 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000064 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-2.372418D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.179893 5.338939 7.760168 2 9 0 -0.061044 7.397884 1.226796 3 9 0 2.934720 10.140174 4.857466 4 8 0 2.661477 5.911316 5.074923 5 1 0 1.713626 5.731439 5.007335 6 7 0 4.870037 6.188628 1.586736 7 7 0 4.825228 8.208537 2.605710 8 7 0 4.671882 7.215132 3.509177 9 7 0 1.846646 7.719291 8.777371 10 7 0 -0.025813 9.143478 16.002366 11 6 0 4.943380 7.541226 1.472598 12 6 0 4.690188 6.022822 2.884568 13 6 0 4.371247 7.507038 4.885706 14 6 0 2.860152 7.304908 5.166780 15 6 0 2.030702 8.087293 4.102526 16 6 0 1.298411 7.379712 3.146070 17 6 0 0.639460 8.090047 2.151533 18 6 0 0.644375 9.487201 2.115841 19 6 0 1.402440 10.183581 3.044054 20 6 0 2.091600 9.477120 3.994457 21 6 0 2.493524 7.835871 6.495138 22 6 0 2.160698 7.110816 7.621918 23 6 0 1.773958 5.495167 9.386060 24 6 0 1.637726 6.843126 9.764810 25 6 0 1.283022 7.313430 11.110693 26 6 0 1.204649 6.432247 12.198338 27 6 0 0.867102 6.898776 13.459938 28 6 0 0.604316 8.262998 13.646521 29 6 0 0.682396 9.154109 12.566059 30 6 0 1.020295 8.677111 11.309797 31 6 0 0.256853 8.748327 14.945764 32 1 0 5.096231 8.049267 0.530113 33 1 0 4.570262 5.088896 3.412746 34 1 0 1.273178 6.296694 3.121390 35 1 0 0.015167 9.983950 1.376166 36 1 0 2.489331 8.913802 6.616443 37 1 0 1.638038 4.616490 10.003221 38 1 0 1.415252 5.375343 12.073882 39 1 0 0.808977 6.215305 14.300360 40 1 0 0.477557 10.208792 12.717416 41 1 0 1.083279 9.355897 10.466217 42 1 0 4.660307 8.537870 5.077461 43 1 0 4.934274 6.835952 5.538368 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.207357 0.000000 3 F 5.661034 5.447616 0.000000 4 O 2.787486 4.942679 4.243253 0.000000 5 H 2.819495 4.496550 4.577169 0.967132 0.000000 6 N 6.787497 5.089933 5.482504 4.137885 4.676799 7 N 6.465356 5.141421 3.517904 4.007001 4.646061 8 N 5.272669 5.257685 3.659438 2.862382 3.632781 9 N 2.609949 7.794470 4.733945 4.200101 4.264085 10 N 9.342028 14.878367 11.574409 11.708006 11.642954 11 C 7.212522 5.012506 4.716628 4.565133 5.118692 12 C 5.526369 5.216627 4.891481 2.987600 3.667555 13 C 4.214880 5.748455 2.999636 2.346369 3.198514 14 C 3.324672 4.905660 2.853063 1.410677 1.953394 15 C 4.577560 3.622224 2.366750 2.465423 2.543475 16 C 5.121686 2.352033 3.636831 2.781116 2.520618 17 C 6.434153 1.350901 4.097965 4.169128 3.856484 18 C 7.171076 2.377659 3.631606 5.060812 4.858990 19 C 6.805640 3.633775 2.374496 4.895085 4.875744 20 C 5.595794 4.076401 1.376690 3.769234 3.898578 21 C 2.816617 5.871378 2.861195 2.397735 2.692663 22 C 1.777366 6.776144 4.173525 2.859504 2.989749 23 C 1.683066 8.576779 6.590267 4.421173 4.385510 24 C 2.564198 8.723030 6.052664 4.889926 4.886224 25 C 3.991116 9.975222 7.058430 6.347959 6.319738 26 C 4.673733 11.086441 8.404182 7.289497 7.242977 27 C 6.053419 12.278450 9.422538 8.631532 8.574718 28 C 6.758825 12.467585 9.284506 9.123301 9.070551 29 C 6.316218 11.498518 8.091211 8.399380 8.361365 30 C 5.008785 10.221185 6.887535 7.015466 6.991332 31 C 8.182591 13.788939 10.530051 10.548192 10.487907 32 H 8.253763 5.244726 5.269726 5.581592 6.071232 33 H 4.967541 5.617721 5.502511 2.661328 3.334058 34 H 4.822623 2.565590 4.532882 2.427381 2.017498 35 H 8.186431 2.591497 4.546168 6.104925 5.844143 36 H 3.766099 6.152293 2.190059 3.379474 3.649436 37 H 2.418021 9.362086 7.659716 5.197319 5.119346 38 H 4.381110 11.132357 8.780037 7.129219 7.081802 39 H 6.739550 13.155740 10.444694 9.414503 9.349483 40 H 7.154559 11.841690 8.235360 9.035790 9.001105 41 H 4.966006 9.513684 5.958272 6.589530 6.582814 42 H 4.856185 6.198253 2.365044 3.300624 4.069877 43 H 3.842403 6.622584 3.921699 2.497067 3.445942 6 7 8 9 10 6 N 0.000000 7 N 2.262819 0.000000 8 N 2.188323 1.351525 0.000000 9 N 7.949155 6.870277 5.999167 0.000000 10 N 15.508413 14.278554 13.485793 7.598352 0.000000 11 C 1.359385 1.320306 2.080313 7.936068 15.439373 12 C 1.320684 2.207566 1.346133 6.759354 14.284809 13 C 3.587507 2.428288 1.438896 4.643675 12.066159 14 C 4.254696 3.352186 2.457249 3.772966 11.363056 15 C 4.242164 3.172465 2.844040 4.692918 12.122333 16 C 4.075134 3.662973 3.396945 5.668106 13.044109 17 C 4.672491 4.212003 4.343858 6.745109 13.906757 18 C 5.386720 4.399373 4.829544 6.996209 13.906936 19 C 5.487045 3.975980 4.440415 6.256275 13.078210 20 C 4.932648 3.318228 3.465536 5.101590 12.197730 21 C 5.696810 4.550096 3.747869 2.375001 9.921909 22 C 6.679399 5.785071 4.819913 1.343110 8.896317 23 C 8.419979 7.914908 6.774510 2.307058 7.766908 24 C 8.817999 7.954699 6.962574 1.336544 6.853180 25 C 10.239024 9.256520 8.323285 2.434499 5.384291 26 C 11.229449 10.405879 9.388085 3.711019 4.830676 27 C 12.549930 11.627403 10.658052 4.853780 3.507125 28 C 12.959082 11.820261 10.973097 5.054465 2.592742 29 C 12.119239 10.828929 10.084778 4.215250 3.508544 30 C 10.749464 9.510951 8.736197 2.830805 4.830326 31 C 14.363049 13.169600 12.354703 6.452552 1.162949 32 H 2.151649 2.099265 3.122607 8.870511 16.334725 33 H 2.152577 3.232410 2.130846 6.566298 14.002217 34 H 3.912063 4.066710 3.541906 5.860271 13.255606 35 H 6.165920 5.272623 5.822464 7.953668 14.650386 36 H 6.196151 4.694655 4.159821 2.551374 9.719786 37 H 9.151757 8.819532 7.624287 3.342693 7.697516 38 H 11.071459 10.454721 9.345835 4.067822 5.631030 39 H 13.346504 12.524699 11.505274 5.817400 3.488251 40 H 12.623297 11.187039 10.552062 4.857568 3.489867 41 H 10.159544 8.781013 8.115501 2.472531 5.650146 42 H 4.212848 2.499042 2.051654 4.719756 11.902942 43 H 4.004816 3.239809 2.080923 4.561237 11.807726 11 12 13 14 15 11 C 0.000000 12 C 2.088856 0.000000 13 C 3.460898 2.511807 0.000000 14 C 4.247666 3.193942 1.550248 0.000000 15 C 3.962121 3.580269 2.535393 1.559728 0.000000 16 C 4.014024 3.662469 3.533393 2.554975 1.397043 17 C 4.391570 4.606425 4.662815 3.826178 2.396234 18 C 4.762564 5.381585 5.048047 4.356639 2.797957 19 C 4.689325 5.305341 4.401066 3.862338 2.430946 20 C 4.270844 4.462811 3.142027 2.585250 1.395351 21 C 5.595938 4.598771 2.494844 1.476778 2.449900 22 C 6.763335 5.479464 3.539826 2.560197 3.654658 23 C 8.766668 7.145082 5.571958 4.717764 5.890735 24 C 8.954076 7.571536 5.631925 4.780110 5.810666 25 C 10.312274 8.996865 6.951624 6.149594 7.090296 26 C 11.412688 9.953036 8.040964 7.276334 8.304440 27 C 12.677741 11.279261 9.282589 8.538949 9.504088 28 C 12.944220 11.727419 9.566249 8.826819 9.651595 29 C 11.992592 10.936115 8.678035 7.931676 8.636401 30 C 10.651353 9.565450 7.339407 6.557794 7.301613 31 C 14.315965 13.136030 10.939552 10.221994 11.007240 32 H 1.081548 3.132860 4.448686 5.201231 4.707553 33 H 3.149177 1.079616 2.838420 3.303305 3.989430 34 H 4.211622 3.436138 3.765073 2.778237 2.177778 35 H 5.501225 6.310438 6.117794 5.444259 3.884936 36 H 5.862206 5.208495 2.918226 2.197173 2.685747 37 H 9.604733 7.872014 6.481871 5.666772 6.857030 38 H 11.380947 9.776907 8.059274 7.315669 8.442509 39 H 13.542631 12.059069 10.148598 9.424268 10.439960 40 H 12.389730 11.487101 9.154013 8.433350 9.007182 41 H 9.953824 9.033304 6.735809 5.953811 6.557708 42 H 3.750796 3.336936 1.087630 2.183743 2.840483 43 H 4.126497 2.786290 1.092393 2.158698 3.472496 16 17 18 19 20 16 C 0.000000 17 C 1.388488 0.000000 18 C 2.435292 1.397618 0.000000 19 C 2.807653 2.400337 1.386069 0.000000 20 C 2.397505 2.725629 2.371448 1.370145 0.000000 21 C 3.585057 4.729595 5.032345 4.314185 3.018053 22 C 4.566077 5.761786 6.185736 5.565401 4.331586 23 C 6.535681 7.769097 8.370686 7.895587 6.710158 24 C 6.649119 7.779032 8.153810 7.508833 6.359316 25 C 7.964914 9.015756 9.275803 8.562868 7.481722 26 C 9.102200 10.198335 10.550043 9.895078 8.795544 27 C 10.334080 11.373257 11.637788 10.934678 9.886485 28 C 10.560371 11.496343 11.595554 10.804534 9.841160 29 C 9.605423 10.468831 10.455595 9.604523 8.692672 30 C 8.270854 9.184960 9.237229 8.410588 7.436525 31 C 11.924376 12.816867 12.857023 12.042552 11.127828 32 H 4.659933 4.742729 4.939758 4.951696 4.802942 33 H 4.002994 5.103800 6.036525 6.010561 5.073328 34 H 1.083593 2.135026 3.403800 3.889805 3.398113 35 H 3.400196 2.139580 1.090771 2.178584 3.379926 36 H 3.976835 4.902655 4.897762 3.944064 2.711149 37 H 7.400761 8.643597 9.323195 8.915045 7.741878 38 H 9.150791 10.316224 10.801121 10.230206 9.086205 39 H 11.225577 12.293795 12.617247 11.950057 10.885595 40 H 10.014397 10.777438 10.627413 9.717509 8.901150 41 H 7.585259 8.422193 8.362934 7.474988 6.550961 42 H 4.046473 4.992877 5.079384 4.178135 2.941657 43 H 4.386144 5.611491 6.094755 5.468279 4.176148 21 22 23 24 25 21 C 0.000000 22 C 1.380619 0.000000 23 C 3.788680 2.423239 0.000000 24 C 3.522597 2.221969 1.406771 0.000000 25 C 4.800167 3.603182 2.553715 1.469150 0.000000 26 C 6.013140 4.724205 3.018467 2.505681 1.401998 27 C 7.213309 5.983380 4.403293 3.775040 2.421545 28 C 7.409036 6.328167 5.213491 4.260475 2.791549 29 C 6.471013 5.550221 4.969081 3.755036 2.422177 30 C 5.104804 4.165844 3.793883 2.476228 1.402959 31 C 8.789104 7.742403 6.617778 5.690245 4.221342 32 H 6.511617 7.732512 9.797383 9.934570 11.270790 33 H 4.621672 5.254644 6.607938 7.212892 8.660998 34 H 3.903907 4.658888 6.335560 6.675816 8.053745 35 H 6.079505 7.201918 9.348846 9.103122 10.173502 36 H 1.084743 2.090392 4.457533 3.863308 4.920839 37 H 4.837655 3.487899 1.082328 2.239363 2.937007 38 H 6.191869 4.836066 2.714298 2.745122 2.168271 39 H 8.147725 6.872458 5.059658 4.653192 3.406549 40 H 6.957845 6.196331 5.915813 4.625103 3.407851 41 H 4.479815 3.780379 4.068049 2.667096 2.151028 42 H 2.682827 3.841717 6.012742 5.829185 7.021766 43 H 2.805799 3.479864 5.156552 5.360047 6.679104 26 27 28 29 30 26 C 0.000000 27 C 1.386802 0.000000 28 C 2.410246 1.401775 0.000000 29 C 2.795800 2.433036 1.402702 0.000000 30 C 2.421344 2.794468 2.409317 1.385604 0.000000 31 C 3.716301 2.449678 1.429793 2.451274 3.715935 32 H 12.405912 13.652456 13.865899 12.867269 11.541622 33 H 9.503609 10.859794 11.425139 10.743584 9.372351 34 H 9.078219 10.364023 10.728099 9.885121 8.531140 35 H 11.452025 12.500466 12.404450 11.240442 10.069515 36 H 6.242281 7.316104 7.307450 6.222595 4.923582 37 H 2.881551 4.213320 5.257303 5.298242 4.310149 38 H 1.084846 2.131307 3.386646 3.880514 3.411963 39 H 2.149911 1.084814 2.159269 3.414732 3.879255 40 H 3.880772 3.414570 2.159957 1.084999 2.149884 41 H 3.400398 3.878987 3.396787 2.147268 1.084594 42 H 8.190367 9.345638 9.484482 8.501919 7.218801 43 H 7.643840 8.904892 9.301997 8.534680 7.212385 31 32 33 34 35 31 C 0.000000 32 H 15.222328 0.000000 33 H 12.845522 4.165335 0.000000 34 H 12.118550 4.939835 3.523411 0.000000 35 H 13.627883 5.502365 6.989857 4.268988 0.000000 36 H 8.624902 6.677332 5.405909 4.532514 5.892980 37 H 6.588511 10.652832 7.228794 7.093364 10.289286 38 H 4.578933 12.407984 9.222332 9.000899 11.732034 39 H 2.671627 14.538352 11.573945 11.188900 13.485830 40 H 2.673426 13.210831 11.381583 10.393326 11.352899 41 H 4.595483 10.795242 8.950855 7.958723 9.174113 42 H 10.808243 4.594251 3.830771 4.507963 6.112942 43 H 10.678696 5.155674 2.775424 4.419978 7.171571 36 37 38 39 40 36 H 0.000000 37 H 5.537314 0.000000 38 H 6.592266 2.216557 0.000000 39 H 8.315531 4.659287 2.455669 0.000000 40 H 6.553327 6.323559 4.965444 4.308537 0.000000 41 H 4.122280 4.794174 4.305764 4.963790 2.482382 42 H 2.687550 6.983870 8.335578 10.261039 8.868837 43 H 3.384885 5.977131 7.565040 9.704421 9.098192 41 42 43 41 H 0.000000 42 H 6.519432 0.000000 43 H 6.742699 1.784381 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3401749 0.0577694 0.0549409 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.1071924411 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2815.0624303587 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.00D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-19779.chk" B after Tr= -0.000015 0.000009 -0.000004 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36582192. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2140. Iteration 1 A*A^-1 deviation from orthogonality is 3.77D-15 for 2888 229. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1486. Iteration 1 A^-1*A deviation from orthogonality is 3.77D-15 for 2888 229. Error on total polarization charges = 0.01016 SCF Done: E(RAPFD) = -1753.59186300 A.U. after 4 cycles NFock= 4 Conv=0.75D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000614 -0.000000097 -0.000000337 2 9 0.000000083 0.000001412 -0.000000035 3 9 0.000000736 0.000000122 0.000000432 4 8 -0.000000408 0.000000179 -0.000000223 5 1 -0.000000479 0.000000385 -0.000000262 6 7 -0.000000254 -0.000000009 -0.000000143 7 7 0.000000269 -0.000000071 0.000000092 8 7 -0.000000010 -0.000000172 0.000000036 9 7 0.000000006 -0.000000159 -0.000000093 10 7 0.000000253 -0.000000708 0.000000180 11 6 0.000000054 0.000000087 0.000000119 12 6 -0.000000362 -0.000000116 -0.000000273 13 6 0.000000018 -0.000000284 -0.000000005 14 6 -0.000000062 -0.000000056 0.000000117 15 6 0.000000197 0.000000530 0.000000055 16 6 -0.000000003 0.000000721 -0.000000072 17 6 0.000000179 0.000001103 -0.000000015 18 6 0.000000615 0.000001101 0.000000300 19 6 0.000000726 0.000000602 0.000000336 20 6 0.000000502 0.000000441 0.000000182 21 6 0.000000080 -0.000000079 -0.000000017 22 6 -0.000000122 -0.000000102 0.000000027 23 6 -0.000000590 -0.000000195 -0.000000300 24 6 -0.000000255 -0.000000328 -0.000000061 25 6 -0.000000142 -0.000000373 -0.000000080 26 6 -0.000000387 -0.000000483 -0.000000195 27 6 -0.000000316 -0.000000504 -0.000000111 28 6 0.000000051 -0.000000548 0.000000082 29 6 0.000000315 -0.000000438 0.000000246 30 6 0.000000205 -0.000000319 0.000000140 31 6 0.000000168 -0.000000657 0.000000074 32 1 0.000000237 0.000000121 0.000000108 33 1 -0.000000594 -0.000000130 -0.000000297 34 1 -0.000000282 0.000000750 -0.000000189 35 1 0.000000718 0.000001333 0.000000292 36 1 0.000000352 -0.000000020 0.000000196 37 1 -0.000000828 -0.000000327 -0.000000420 38 1 -0.000000681 -0.000000549 -0.000000330 39 1 -0.000000492 -0.000000691 -0.000000228 40 1 0.000000587 -0.000000381 0.000000333 41 1 0.000000406 -0.000000209 0.000000216 42 1 0.000000263 -0.000000372 0.000000171 43 1 -0.000000141 -0.000000514 -0.000000050 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001412 RMS 0.000000404 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000084 RMS 0.000000022 Search for a local minimum. Step number 30 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 30 DE= 2.14D-11 DEPred=-2.37D-12 R=-9.01D+00 Trust test=-9.01D+00 RLast= 4.04D-05 DXMaxT set to 9.83D-02 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 0 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00061 0.00306 0.00542 0.00646 0.01108 Eigenvalues --- 0.01277 0.01444 0.01566 0.01585 0.01794 Eigenvalues --- 0.01828 0.01864 0.01916 0.02014 0.02061 Eigenvalues --- 0.02065 0.02107 0.02123 0.02128 0.02164 Eigenvalues --- 0.02167 0.02182 0.02195 0.02200 0.02251 Eigenvalues --- 0.02294 0.02346 0.02415 0.02449 0.02480 Eigenvalues --- 0.02562 0.03862 0.04347 0.05374 0.05488 Eigenvalues --- 0.05654 0.06379 0.06603 0.07158 0.07390 Eigenvalues --- 0.07872 0.08454 0.09221 0.11777 0.12791 Eigenvalues --- 0.15097 0.15588 0.15818 0.15884 0.15962 Eigenvalues --- 0.16000 0.16002 0.16005 0.16021 0.16087 Eigenvalues --- 0.16122 0.16637 0.19201 0.21068 0.22014 Eigenvalues --- 0.22939 0.23067 0.23384 0.23766 0.23882 Eigenvalues --- 0.24055 0.24566 0.24766 0.24826 0.24973 Eigenvalues --- 0.25108 0.25479 0.25701 0.25870 0.26114 Eigenvalues --- 0.27126 0.29547 0.32809 0.33996 0.34411 Eigenvalues --- 0.34594 0.34911 0.35033 0.35267 0.35290 Eigenvalues --- 0.35312 0.35384 0.35409 0.35600 0.35724 Eigenvalues --- 0.35894 0.36159 0.36340 0.37750 0.40223 Eigenvalues --- 0.40937 0.41052 0.41396 0.41661 0.42345 Eigenvalues --- 0.43501 0.44122 0.44631 0.45025 0.45438 Eigenvalues --- 0.45958 0.46515 0.46598 0.46968 0.48485 Eigenvalues --- 0.48744 0.51432 0.51651 0.52317 0.53016 Eigenvalues --- 0.53619 0.54237 0.55246 0.56148 0.57625 Eigenvalues --- 0.59944 0.67079 1.26245 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-4.75930849D-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= 6.10548594D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003125 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35873 -0.00000 0.00000 -0.00000 -0.00000 3.35873 R2 3.18053 -0.00000 0.00000 -0.00000 -0.00000 3.18053 R3 2.55283 -0.00000 0.00000 -0.00000 -0.00000 2.55283 R4 2.60157 0.00000 0.00000 0.00000 0.00000 2.60157 R5 1.82761 0.00000 0.00000 -0.00000 -0.00000 1.82761 R6 2.66579 -0.00000 0.00000 -0.00000 -0.00000 2.66579 R7 2.56887 0.00000 0.00000 0.00000 0.00000 2.56887 R8 2.49573 -0.00000 0.00000 -0.00000 -0.00000 2.49573 R9 2.55401 0.00000 0.00000 0.00000 0.00000 2.55401 R10 2.49502 -0.00000 0.00000 -0.00000 -0.00000 2.49502 R11 2.54382 0.00000 0.00000 0.00000 0.00000 2.54382 R12 2.71912 0.00000 0.00000 0.00000 0.00000 2.71912 R13 2.53811 -0.00000 0.00000 -0.00000 -0.00000 2.53811 R14 2.52570 0.00000 0.00000 0.00000 0.00000 2.52570 R15 2.19766 -0.00000 0.00000 0.00000 0.00000 2.19766 R16 2.04383 0.00000 0.00000 0.00000 0.00000 2.04383 R17 2.04018 -0.00000 0.00000 -0.00000 -0.00000 2.04018 R18 2.92954 0.00000 0.00000 0.00000 0.00000 2.92954 R19 2.05532 0.00000 0.00000 0.00000 0.00000 2.05532 R20 2.06432 0.00000 0.00000 0.00000 0.00000 2.06432 R21 2.94746 0.00000 0.00000 0.00000 0.00000 2.94746 R22 2.79071 -0.00000 0.00000 -0.00000 -0.00000 2.79071 R23 2.64003 0.00000 0.00000 0.00000 0.00000 2.64003 R24 2.63683 -0.00000 0.00000 -0.00000 -0.00000 2.63683 R25 2.62386 0.00000 0.00000 0.00000 0.00000 2.62386 R26 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 R27 2.64112 -0.00000 0.00000 -0.00000 -0.00000 2.64112 R28 2.61929 -0.00000 0.00000 -0.00000 -0.00000 2.61929 R29 2.06126 0.00000 0.00000 -0.00000 -0.00000 2.06126 R30 2.58920 -0.00000 0.00000 -0.00000 -0.00000 2.58920 R31 2.60899 -0.00000 0.00000 0.00000 0.00000 2.60899 R32 2.04987 0.00000 0.00000 0.00000 0.00000 2.04987 R33 2.65841 -0.00000 0.00000 -0.00000 -0.00000 2.65841 R34 2.04530 0.00000 0.00000 -0.00000 -0.00000 2.04530 R35 2.77629 -0.00000 0.00000 0.00000 0.00000 2.77629 R36 2.64939 -0.00000 0.00000 0.00000 0.00000 2.64939 R37 2.65121 0.00000 0.00000 0.00000 0.00000 2.65121 R38 2.62068 0.00000 0.00000 -0.00000 -0.00000 2.62068 R39 2.05006 0.00000 0.00000 -0.00000 -0.00000 2.05006 R40 2.64897 -0.00000 0.00000 -0.00000 -0.00000 2.64897 R41 2.05000 -0.00000 0.00000 -0.00000 -0.00000 2.05000 R42 2.65072 -0.00000 0.00000 -0.00000 -0.00000 2.65072 R43 2.70192 -0.00000 0.00000 -0.00000 -0.00000 2.70192 R44 2.61841 0.00000 0.00000 -0.00000 -0.00000 2.61841 R45 2.05035 -0.00000 0.00000 -0.00000 -0.00000 2.05035 R46 2.04959 0.00000 0.00000 -0.00000 -0.00000 2.04959 A1 1.55080 -0.00000 0.00000 0.00000 0.00000 1.55080 A2 1.90320 -0.00000 0.00000 0.00000 0.00000 1.90320 A3 1.78726 -0.00000 0.00000 -0.00000 -0.00000 1.78726 A4 1.78478 -0.00000 0.00000 0.00000 0.00000 1.78478 A5 1.91698 -0.00000 0.00000 -0.00000 -0.00000 1.91698 A6 2.11075 -0.00000 0.00000 0.00000 0.00000 2.11075 A7 2.24775 0.00000 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000192 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-3.453426D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.179905 5.338938 7.760170 2 9 0 -0.061045 7.397858 1.226800 3 9 0 2.934701 10.140176 4.857464 4 8 0 2.661491 5.911315 5.074926 5 1 0 1.713642 5.731431 5.007336 6 7 0 4.870046 6.188642 1.586735 7 7 0 4.825221 8.208552 2.605707 8 7 0 4.671885 7.215146 3.509175 9 7 0 1.846646 7.719290 8.777371 10 7 0 -0.025810 9.143482 16.002365 11 6 0 4.943377 7.541240 1.472595 12 6 0 4.690199 6.022835 2.884567 13 6 0 4.371249 7.507051 4.885705 14 6 0 2.860156 7.304909 5.166781 15 6 0 2.030698 8.087287 4.102527 16 6 0 1.298412 7.379699 3.146072 17 6 0 0.639454 8.090028 2.151535 18 6 0 0.644358 9.487182 2.115841 19 6 0 1.402418 10.183569 3.044053 20 6 0 2.091585 9.477114 3.994457 21 6 0 2.493526 7.835871 6.495139 22 6 0 2.160703 7.110815 7.621919 23 6 0 1.773966 5.495165 9.386061 24 6 0 1.637727 6.843124 9.764811 25 6 0 1.283021 7.313428 11.110693 26 6 0 1.204594 6.432238 12.198328 27 6 0 0.867048 6.898768 13.459927 28 6 0 0.604316 8.263000 13.646520 29 6 0 0.682450 9.154118 12.566069 30 6 0 1.020348 8.677119 11.309807 31 6 0 0.256855 8.748330 14.945764 32 1 0 5.096224 8.049281 0.530109 33 1 0 4.570282 5.088909 3.412747 34 1 0 1.273187 6.296681 3.121393 35 1 0 0.015145 9.983925 1.376167 36 1 0 2.489327 8.913802 6.616443 37 1 0 1.638053 4.616488 10.003223 38 1 0 1.415151 5.375325 12.073864 39 1 0 0.808879 6.215291 14.300341 40 1 0 0.477655 10.208808 12.717433 41 1 0 1.083374 9.355911 10.466235 42 1 0 4.660301 8.537885 5.077458 43 1 0 4.934282 6.835971 5.538366 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.207353 0.000000 3 F 5.661034 5.447616 0.000000 4 O 2.787486 4.942680 4.243253 0.000000 5 H 2.819494 4.496548 4.577169 0.967132 0.000000 6 N 6.787501 5.089933 5.482504 4.137886 4.676798 7 N 6.465359 5.141421 3.517904 4.007002 4.646060 8 N 5.272673 5.257685 3.659438 2.862382 3.632781 9 N 2.609949 7.794468 4.733944 4.200101 4.264087 10 N 9.342029 14.878366 11.574405 11.708007 11.642957 11 C 7.212525 5.012506 4.716628 4.565134 5.118690 12 C 5.526373 5.216627 4.891481 2.987601 3.667554 13 C 4.214885 5.748455 2.999636 2.346369 3.198514 14 C 3.324673 4.905660 2.853064 1.410677 1.953394 15 C 4.577558 3.622224 2.366750 2.465424 2.543474 16 C 5.121683 2.352033 3.636831 2.781117 2.520616 17 C 6.434149 1.350900 4.097965 4.169129 3.856483 18 C 7.171072 2.377659 3.631606 5.060813 4.858989 19 C 6.805637 3.633775 2.374496 4.895085 4.875743 20 C 5.595792 4.076401 1.376690 3.769234 3.898577 21 C 2.816618 5.871378 2.861195 2.397735 2.692665 22 C 1.777366 6.776142 4.173525 2.859504 2.989750 23 C 1.683066 8.576773 6.590267 4.421173 4.385509 24 C 2.564199 8.723026 6.052664 4.889927 4.886225 25 C 3.991117 9.975218 7.058429 6.347959 6.319740 26 C 4.673733 11.086419 8.404187 7.289498 7.242971 27 C 6.053420 12.278430 9.422542 8.631532 8.574713 28 C 6.758826 12.467583 9.284503 9.123301 9.070554 29 C 6.316219 11.498532 8.091201 8.399381 8.361375 30 C 5.008786 10.221201 6.887526 7.015466 6.991343 31 C 8.182593 13.788937 10.530047 10.548193 10.487910 32 H 8.253766 5.244726 5.269726 5.581593 6.071231 33 H 4.967546 5.617722 5.502511 2.661329 3.334057 34 H 4.822620 2.565590 4.532883 2.427382 2.017495 35 H 8.186427 2.591497 4.546168 6.104925 5.844141 36 H 3.766099 6.152295 2.190059 3.379474 3.649438 37 H 2.418020 9.362080 7.659716 5.197318 5.119345 38 H 4.381110 11.132322 8.780050 7.129221 7.081789 39 H 6.739550 13.155710 10.444701 9.414503 9.349474 40 H 7.154561 11.841718 8.235344 9.035790 9.001120 41 H 4.966008 9.513718 5.958255 6.589531 6.582832 42 H 4.856189 6.198253 2.365043 3.300624 4.069877 43 H 3.842410 6.622584 3.921699 2.497067 3.445943 6 7 8 9 10 6 N 0.000000 7 N 2.262819 0.000000 8 N 2.188323 1.351526 0.000000 9 N 7.949156 6.870278 5.999168 0.000000 10 N 15.508413 14.278552 13.485793 7.598352 0.000000 11 C 1.359385 1.320306 2.080314 7.936069 15.439372 12 C 1.320684 2.207566 1.346134 6.759356 14.284810 13 C 3.587507 2.428288 1.438896 4.643677 12.066158 14 C 4.254697 3.352186 2.457250 3.772966 11.363055 15 C 4.242165 3.172465 2.844040 4.692916 12.122331 16 C 4.075134 3.662973 3.396946 5.668105 13.044108 17 C 4.672492 4.212003 4.343858 6.745107 13.906755 18 C 5.386720 4.399373 4.829544 6.996207 13.906933 19 C 5.487045 3.975980 4.440415 6.256272 13.078206 20 C 4.932648 3.318229 3.465536 5.101589 12.197726 21 C 5.696810 4.550096 3.747870 2.375001 9.921908 22 C 6.679400 5.785072 4.819915 1.343110 8.896317 23 C 8.419982 7.914911 6.774514 2.307058 7.766910 24 C 8.818002 7.954701 6.962578 1.336544 6.853181 25 C 10.239027 9.256522 8.323288 2.434499 5.384291 26 C 11.229461 10.405893 9.388100 3.711022 4.830676 27 C 12.549940 11.627415 10.658065 4.853782 3.507125 28 C 12.959083 11.820261 10.973098 5.054465 2.592742 29 C 12.119232 10.828917 10.084767 4.215248 3.508543 30 C 10.749457 9.510939 8.736185 2.830801 4.830325 31 C 14.363050 13.169599 12.354703 6.452552 1.162949 32 H 2.151649 2.099265 3.122608 8.870511 16.334724 33 H 2.152577 3.232410 2.130846 6.566300 14.002218 34 H 3.912064 4.066710 3.541906 5.860269 13.255607 35 H 6.165920 5.272623 5.822464 7.953665 14.650382 36 H 6.196151 4.694655 4.159820 2.551374 9.719784 37 H 9.151760 8.819535 7.624291 3.342693 7.697521 38 H 11.071480 10.454748 9.345863 4.067828 5.631030 39 H 13.346519 12.524718 11.505294 5.817402 3.488251 40 H 12.623283 11.187017 10.552041 4.857564 3.489868 41 H 10.159528 8.780989 8.115477 2.472524 5.650146 42 H 4.212848 2.499042 2.051654 4.719758 11.902940 43 H 4.004816 3.239809 2.080923 4.561239 11.807726 11 12 13 14 15 11 C 0.000000 12 C 2.088856 0.000000 13 C 3.460898 2.511807 0.000000 14 C 4.247667 3.193943 1.550248 0.000000 15 C 3.962122 3.580270 2.535394 1.559728 0.000000 16 C 4.014024 3.662469 3.533393 2.554976 1.397043 17 C 4.391570 4.606426 4.662815 3.826178 2.396234 18 C 4.762564 5.381585 5.048046 4.356639 2.797957 19 C 4.689325 5.305341 4.401066 3.862338 2.430946 20 C 4.270844 4.462812 3.142027 2.585250 1.395351 21 C 5.595938 4.598771 2.494844 1.476778 2.449900 22 C 6.763337 5.479466 3.539828 2.560197 3.654657 23 C 8.766671 7.145087 5.571963 4.717764 5.890733 24 C 8.954079 7.571539 5.631928 4.780110 5.810665 25 C 10.312276 8.996868 6.951627 6.149594 7.090294 26 C 11.412701 9.953050 8.040982 7.276338 8.304434 27 C 12.677751 11.279272 9.282604 8.538952 9.504083 28 C 12.944220 11.727421 9.566250 8.826819 9.651593 29 C 11.992582 10.936108 8.678022 7.931673 8.636402 30 C 10.651343 9.565442 7.339393 6.557790 7.301615 31 C 14.315964 13.136031 10.939552 10.221993 11.007237 32 H 1.081548 3.132860 4.448686 5.201232 4.707554 33 H 3.149177 1.079616 2.838420 3.303305 3.989430 34 H 4.211622 3.436138 3.765073 2.778238 2.177778 35 H 5.501225 6.310438 6.117793 5.444260 3.884936 36 H 5.862206 5.208495 2.918224 2.197173 2.685748 37 H 9.604736 7.872017 6.481875 5.666772 6.857027 38 H 11.380970 9.776931 8.059306 7.315677 8.442503 39 H 13.542647 12.059087 10.148621 9.424273 10.439953 40 H 12.389712 11.487086 9.153990 8.433343 9.007186 41 H 9.953804 9.033287 6.735780 5.953804 6.557714 42 H 3.750796 3.336936 1.087630 2.183743 2.840483 43 H 4.126497 2.786290 1.092393 2.158699 3.472496 16 17 18 19 20 16 C 0.000000 17 C 1.388488 0.000000 18 C 2.435292 1.397618 0.000000 19 C 2.807652 2.400337 1.386069 0.000000 20 C 2.397505 2.725629 2.371448 1.370145 0.000000 21 C 3.585057 4.729595 5.032345 4.314185 3.018053 22 C 4.566076 5.761784 6.185734 5.565399 4.331585 23 C 6.535677 7.769092 8.370681 7.895583 6.710155 24 C 6.649116 7.779029 8.153806 7.508830 6.359313 25 C 7.964911 9.015753 9.275799 8.562864 7.481719 26 C 9.102188 10.198319 10.550028 9.895068 8.795540 27 C 10.334069 11.373242 11.637773 10.934669 9.886480 28 C 10.560369 11.496341 11.595550 10.804530 9.841157 29 C 9.605431 10.468842 10.455603 9.604525 8.692670 30 C 8.270863 9.184971 9.237238 8.410592 7.436523 31 C 11.924375 12.816865 12.857020 12.042547 11.127824 32 H 4.659933 4.742729 4.939758 4.951696 4.802943 33 H 4.002994 5.103800 6.036525 6.010562 5.073329 34 H 1.083593 2.135026 3.403800 3.889805 3.398113 35 H 3.400196 2.139580 1.090771 2.178584 3.379927 36 H 3.976836 4.902656 4.897764 3.944065 2.711149 37 H 7.400757 8.643592 9.323189 8.915041 7.741875 38 H 9.150771 10.316198 10.801097 10.230193 9.086201 39 H 11.225560 12.293772 12.617225 11.950044 10.885590 40 H 10.014412 10.777458 10.627430 9.717515 8.901149 41 H 7.585278 8.422219 8.362957 7.474998 6.550961 42 H 4.046473 4.992877 5.079383 4.178135 2.941657 43 H 4.386144 5.611491 6.094755 5.468279 4.176149 21 22 23 24 25 21 C 0.000000 22 C 1.380619 0.000000 23 C 3.788680 2.423239 0.000000 24 C 3.522597 2.221969 1.406771 0.000000 25 C 4.800167 3.603182 2.553716 1.469150 0.000000 26 C 6.013144 4.724207 3.018466 2.505681 1.401998 27 C 7.213312 5.983381 4.403293 3.775041 2.421545 28 C 7.409036 6.328167 5.213493 4.260476 2.791550 29 C 6.471009 5.550220 4.969084 3.755036 2.422177 30 C 5.104799 4.165841 3.793886 2.476228 1.402960 31 C 8.789103 7.742403 6.617780 5.690245 4.221342 32 H 6.511617 7.732513 9.797386 9.934572 11.270791 33 H 4.621673 5.254646 6.607943 7.212896 8.661001 34 H 3.903907 4.658887 6.335556 6.675813 8.053743 35 H 6.079505 7.201916 9.348840 9.103117 10.173498 36 H 1.084743 2.090392 4.457533 3.863308 4.920838 37 H 4.837655 3.487898 1.082328 2.239363 2.937009 38 H 6.191878 4.836072 2.714295 2.745123 2.168271 39 H 8.147730 6.872461 5.059657 4.653193 3.406549 40 H 6.957838 6.196328 5.915817 4.625102 3.407852 41 H 4.479805 3.780374 4.068053 2.667096 2.151028 42 H 2.682827 3.841719 6.012747 5.829189 7.021769 43 H 2.805799 3.479867 5.156560 5.360052 6.679109 26 27 28 29 30 26 C 0.000000 27 C 1.386802 0.000000 28 C 2.410246 1.401775 0.000000 29 C 2.795800 2.433035 1.402701 0.000000 30 C 2.421344 2.794468 2.409317 1.385604 0.000000 31 C 3.716301 2.449678 1.429793 2.451274 3.715935 32 H 12.405924 13.652465 13.865898 12.867260 11.541612 33 H 9.503622 10.859806 11.425142 10.743578 9.372344 34 H 9.078206 10.364012 10.728099 9.885131 8.531151 35 H 11.452006 12.500448 12.404446 11.240453 10.069527 36 H 6.242287 7.316108 7.307448 6.222588 4.923574 37 H 2.881549 4.213319 5.257307 5.298249 4.310156 38 H 1.084846 2.131306 3.386645 3.880514 3.411963 39 H 2.149910 1.084814 2.159269 3.414731 3.879254 40 H 3.880772 3.414570 2.159957 1.084999 2.149883 41 H 3.400398 3.878987 3.396787 2.147268 1.084594 42 H 8.190388 9.345655 9.484482 8.501902 7.218782 43 H 7.643865 8.904913 9.301999 8.534664 7.212367 31 32 33 34 35 31 C 0.000000 32 H 15.222327 0.000000 33 H 12.845524 4.165335 0.000000 34 H 12.118550 4.939835 3.523412 0.000000 35 H 13.627879 5.502364 6.989857 4.268987 0.000000 36 H 8.624900 6.677332 5.405908 4.532515 5.892982 37 H 6.588516 10.652834 7.228798 7.093360 10.289280 38 H 4.578932 12.408006 9.222356 9.000877 11.732005 39 H 2.671627 14.538367 11.573962 11.188882 13.485804 40 H 2.673426 13.210813 11.381570 10.393343 11.352920 41 H 4.595483 10.795223 8.950840 7.958745 9.174141 42 H 10.808241 4.594251 3.830771 4.507963 6.112942 43 H 10.678697 5.155675 2.775424 4.419978 7.171571 36 37 38 39 40 36 H 0.000000 37 H 5.537314 0.000000 38 H 6.592277 2.216546 0.000000 39 H 8.315537 4.659284 2.455668 0.000000 40 H 6.553315 6.323567 4.965444 4.308537 0.000000 41 H 4.122265 4.794181 4.305765 4.963790 2.482382 42 H 2.687548 6.983874 8.335616 10.261066 8.868806 43 H 3.384883 5.977137 7.565085 9.704453 9.098162 41 42 43 41 H 0.000000 42 H 6.519394 0.000000 43 H 6.742662 1.784381 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3401748 0.0577694 0.0549410 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.1071545180 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2815.0623924581 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.00D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-19779.chk" B after Tr= 0.000044 -0.000025 0.000014 Rot= 1.000000 0.000000 -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= 36582192. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 373. Iteration 1 A*A^-1 deviation from orthogonality is 1.57D-15 for 2136 1839. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 373. Iteration 1 A^-1*A deviation from orthogonality is 1.86D-15 for 1929 1803. Error on total polarization charges = 0.01016 SCF Done: E(RAPFD) = -1753.59186300 A.U. after 5 cycles NFock= 5 Conv=0.67D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000616 -0.000000113 -0.000000324 2 9 0.000000073 0.000001396 -0.000000077 3 9 0.000000659 0.000000107 0.000000434 4 8 -0.000000381 0.000000182 -0.000000277 5 1 -0.000000490 0.000000380 -0.000000253 6 7 -0.000000256 0.000000007 -0.000000126 7 7 0.000000257 -0.000000024 0.000000163 8 7 -0.000000065 -0.000000199 -0.000000072 9 7 -0.000000034 -0.000000185 0.000000038 10 7 0.000000252 -0.000000717 0.000000159 11 6 0.000000045 0.000000030 0.000000134 12 6 -0.000000354 -0.000000089 -0.000000189 13 6 0.000000009 -0.000000280 0.000000033 14 6 -0.000000058 0.000000008 0.000000012 15 6 0.000000169 0.000000427 0.000000047 16 6 0.000000036 0.000000753 0.000000017 17 6 0.000000209 0.000001013 0.000000072 18 6 0.000000524 0.000001055 0.000000243 19 6 0.000000760 0.000000831 0.000000389 20 6 0.000000664 0.000000340 0.000000141 21 6 0.000000099 -0.000000027 -0.000000024 22 6 -0.000000109 -0.000000093 -0.000000064 23 6 -0.000000596 -0.000000219 -0.000000300 24 6 -0.000000241 -0.000000302 -0.000000108 25 6 -0.000000131 -0.000000338 -0.000000087 26 6 -0.000000398 -0.000000495 -0.000000208 27 6 -0.000000280 -0.000000591 -0.000000122 28 6 0.000000066 -0.000000549 0.000000028 29 6 0.000000304 -0.000000417 0.000000160 30 6 0.000000208 -0.000000342 0.000000133 31 6 0.000000131 -0.000000602 0.000000209 32 1 0.000000235 0.000000128 0.000000118 33 1 -0.000000606 -0.000000151 -0.000000314 34 1 -0.000000273 0.000000768 -0.000000188 35 1 0.000000718 0.000001362 0.000000276 36 1 0.000000351 -0.000000053 0.000000207 37 1 -0.000000832 -0.000000294 -0.000000434 38 1 -0.000000649 -0.000000523 -0.000000321 39 1 -0.000000479 -0.000000690 -0.000000202 40 1 0.000000575 -0.000000373 0.000000344 41 1 0.000000390 -0.000000219 0.000000233 42 1 0.000000266 -0.000000381 0.000000166 43 1 -0.000000153 -0.000000522 -0.000000069 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001396 RMS 0.000000403 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000114 RMS 0.000000027 Search for a local minimum. Step number 31 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 31 DE= -1.36D-11 DEPred=-3.45D-12 R= 3.95D+00 Trust test= 3.95D+00 RLast= 1.00D-04 DXMaxT set to 9.83D-02 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 0 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00040 0.00340 0.00542 0.00652 0.01106 Eigenvalues --- 0.01273 0.01444 0.01567 0.01583 0.01795 Eigenvalues --- 0.01828 0.01862 0.01942 0.02014 0.02058 Eigenvalues --- 0.02064 0.02100 0.02123 0.02128 0.02165 Eigenvalues --- 0.02167 0.02183 0.02195 0.02200 0.02239 Eigenvalues --- 0.02288 0.02356 0.02422 0.02449 0.02491 Eigenvalues --- 0.02563 0.03935 0.04369 0.05387 0.05490 Eigenvalues --- 0.05659 0.06373 0.06601 0.07143 0.07400 Eigenvalues --- 0.07848 0.08453 0.09229 0.11782 0.12824 Eigenvalues --- 0.15228 0.15608 0.15809 0.15882 0.15965 Eigenvalues --- 0.16000 0.16003 0.16005 0.16022 0.16093 Eigenvalues --- 0.16125 0.16631 0.19170 0.21023 0.22015 Eigenvalues --- 0.22934 0.23062 0.23402 0.23770 0.23897 Eigenvalues --- 0.24063 0.24611 0.24807 0.24847 0.25000 Eigenvalues --- 0.25134 0.25499 0.25858 0.25871 0.26234 Eigenvalues --- 0.27260 0.29622 0.32771 0.34036 0.34407 Eigenvalues --- 0.34853 0.34942 0.35036 0.35269 0.35290 Eigenvalues --- 0.35312 0.35385 0.35434 0.35607 0.35727 Eigenvalues --- 0.35904 0.36345 0.36386 0.37794 0.40322 Eigenvalues --- 0.40927 0.41071 0.41618 0.41842 0.42347 Eigenvalues --- 0.43538 0.44091 0.44619 0.45119 0.45462 Eigenvalues --- 0.45958 0.46534 0.46610 0.46980 0.48503 Eigenvalues --- 0.48674 0.51457 0.51769 0.52340 0.53173 Eigenvalues --- 0.53594 0.54241 0.55320 0.56224 0.57807 Eigenvalues --- 0.59928 0.67572 1.26313 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-1.00316082D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.33547 0.66453 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 3.35873 -0.00000 0.00000 -0.00000 0.00000 3.35873 R2 3.18053 -0.00000 0.00000 0.00000 0.00000 3.18053 R3 2.55283 -0.00000 0.00000 -0.00000 0.00000 2.55283 R4 2.60157 0.00000 -0.00000 0.00000 0.00000 2.60157 R5 1.82761 0.00000 0.00000 0.00000 0.00000 1.82761 R6 2.66579 -0.00000 0.00000 -0.00000 -0.00000 2.66579 R7 2.56887 0.00000 -0.00000 0.00000 -0.00000 2.56887 R8 2.49573 -0.00000 0.00000 -0.00000 -0.00000 2.49573 R9 2.55401 -0.00000 -0.00000 0.00000 -0.00000 2.55401 R10 2.49502 -0.00000 0.00000 -0.00000 -0.00000 2.49502 R11 2.54382 -0.00000 -0.00000 0.00000 -0.00000 2.54382 R12 2.71912 -0.00000 -0.00000 -0.00000 -0.00000 2.71912 R13 2.53811 -0.00000 0.00000 -0.00000 0.00000 2.53811 R14 2.52570 -0.00000 -0.00000 0.00000 -0.00000 2.52570 R15 2.19766 -0.00000 -0.00000 -0.00000 -0.00000 2.19766 R16 2.04383 -0.00000 -0.00000 0.00000 -0.00000 2.04383 R17 2.04018 0.00000 0.00000 0.00000 0.00000 2.04018 R18 2.92954 -0.00000 -0.00000 0.00000 -0.00000 2.92954 R19 2.05532 0.00000 -0.00000 0.00000 0.00000 2.05532 R20 2.06432 -0.00000 -0.00000 0.00000 -0.00000 2.06432 R21 2.94746 -0.00000 -0.00000 0.00000 -0.00000 2.94746 R22 2.79071 -0.00000 0.00000 -0.00000 -0.00000 2.79071 R23 2.64003 -0.00000 -0.00000 0.00000 -0.00000 2.64003 R24 2.63683 -0.00000 0.00000 -0.00000 -0.00000 2.63683 R25 2.62386 0.00000 -0.00000 0.00000 0.00000 2.62386 R26 2.04769 -0.00000 -0.00000 0.00000 -0.00000 2.04769 R27 2.64112 0.00000 0.00000 -0.00000 0.00000 2.64112 R28 2.61929 0.00000 0.00000 -0.00000 0.00000 2.61929 R29 2.06126 0.00000 0.00000 0.00000 0.00000 2.06126 R30 2.58920 0.00000 0.00000 -0.00000 0.00000 2.58920 R31 2.60899 -0.00000 -0.00000 0.00000 -0.00000 2.60899 R32 2.04987 -0.00000 -0.00000 0.00000 -0.00000 2.04987 R33 2.65841 -0.00000 0.00000 -0.00000 -0.00000 2.65841 R34 2.04530 -0.00000 0.00000 0.00000 0.00000 2.04530 R35 2.77629 -0.00000 -0.00000 -0.00000 -0.00000 2.77629 R36 2.64939 -0.00000 -0.00000 -0.00000 -0.00000 2.64939 R37 2.65121 -0.00000 -0.00000 -0.00000 -0.00000 2.65121 R38 2.62068 0.00000 0.00000 0.00000 0.00000 2.62068 R39 2.05006 -0.00000 0.00000 0.00000 0.00000 2.05006 R40 2.64897 0.00000 0.00000 -0.00000 0.00000 2.64897 R41 2.05000 0.00000 0.00000 -0.00000 0.00000 2.05000 R42 2.65072 0.00000 0.00000 -0.00000 0.00000 2.65072 R43 2.70192 0.00000 0.00000 -0.00000 0.00000 2.70192 R44 2.61841 -0.00000 0.00000 -0.00000 0.00000 2.61841 R45 2.05035 0.00000 0.00000 -0.00000 0.00000 2.05035 R46 2.04959 -0.00000 0.00000 0.00000 0.00000 2.04959 A1 1.55080 -0.00000 -0.00000 -0.00000 -0.00000 1.55080 A2 1.90320 -0.00000 -0.00000 -0.00000 -0.00000 1.90320 A3 1.78726 -0.00000 0.00000 -0.00000 -0.00000 1.78726 A4 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000128 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-7.772178D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.179897 5.338939 7.760169 2 9 0 -0.061043 7.397875 1.226797 3 9 0 2.934713 10.140175 4.857466 4 8 0 2.661481 5.911316 5.074924 5 1 0 1.713631 5.731436 5.007336 6 7 0 4.870039 6.188633 1.586735 7 7 0 4.825226 8.208542 2.605709 8 7 0 4.671883 7.215137 3.509177 9 7 0 1.846645 7.719291 8.777371 10 7 0 -0.025812 9.143479 16.002366 11 6 0 4.943379 7.541231 1.472597 12 6 0 4.690190 6.022827 2.884568 13 6 0 4.371247 7.507043 4.885706 14 6 0 2.860153 7.304908 5.166781 15 6 0 2.030700 8.087291 4.102526 16 6 0 1.298412 7.379707 3.146070 17 6 0 0.639458 8.090040 2.151533 18 6 0 0.644370 9.487194 2.115840 19 6 0 1.402433 10.183577 3.044053 20 6 0 2.091595 9.477118 3.994457 21 6 0 2.493525 7.835871 6.495139 22 6 0 2.160700 7.110815 7.621918 23 6 0 1.773962 5.495166 9.386060 24 6 0 1.637726 6.843125 9.764810 25 6 0 1.283022 7.313429 11.110693 26 6 0 1.204631 6.432244 12.198335 27 6 0 0.867084 6.898773 13.459935 28 6 0 0.604316 8.262999 13.646521 29 6 0 0.682414 9.154112 12.566062 30 6 0 1.020313 8.677114 11.309800 31 6 0 0.256854 8.748328 14.945764 32 1 0 5.096229 8.049272 0.530112 33 1 0 4.570267 5.088901 3.412746 34 1 0 1.273181 6.296690 3.121391 35 1 0 0.015161 9.983941 1.376165 36 1 0 2.489330 8.913802 6.616443 37 1 0 1.638044 4.616490 10.003222 38 1 0 1.415218 5.375337 12.073876 39 1 0 0.808944 6.215300 14.300354 40 1 0 0.477590 10.208797 12.717421 41 1 0 1.083310 9.355902 10.466223 42 1 0 4.660305 8.537875 5.077460 43 1 0 4.934277 6.835959 5.538367 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.207356 0.000000 3 F 5.661034 5.447616 0.000000 4 O 2.787486 4.942679 4.243253 0.000000 5 H 2.819494 4.496550 4.577169 0.967132 0.000000 6 N 6.787498 5.089931 5.482505 4.137885 4.676799 7 N 6.465357 5.141421 3.517905 4.007002 4.646061 8 N 5.272670 5.257684 3.659439 2.862382 3.632782 9 N 2.609949 7.794470 4.733944 4.200101 4.264085 10 N 9.342028 14.878367 11.574407 11.708006 11.642954 11 C 7.212523 5.012505 4.716629 4.565133 5.118692 12 C 5.526370 5.216626 4.891481 2.987600 3.667555 13 C 4.214882 5.748455 2.999636 2.346370 3.198515 14 C 3.324672 4.905660 2.853064 1.410677 1.953394 15 C 4.577560 3.622224 2.366750 2.465423 2.543475 16 C 5.121685 2.352033 3.636831 2.781116 2.520618 17 C 6.434152 1.350900 4.097965 4.169128 3.856484 18 C 7.171075 2.377659 3.631606 5.060812 4.858990 19 C 6.805639 3.633775 2.374496 4.895085 4.875744 20 C 5.595794 4.076401 1.376690 3.769234 3.898578 21 C 2.816617 5.871378 2.861195 2.397735 2.692663 22 C 1.777366 6.776144 4.173525 2.859504 2.989749 23 C 1.683066 8.576778 6.590267 4.421173 4.385509 24 C 2.564198 8.723029 6.052664 4.889926 4.886223 25 C 3.991116 9.975221 7.058429 6.347959 6.319738 26 C 4.673733 11.086434 8.404183 7.289497 7.242975 27 C 6.053420 12.278444 9.422539 8.631532 8.574715 28 C 6.758825 12.467585 9.284504 9.123301 9.070551 29 C 6.316218 11.498523 8.091207 8.399380 8.361367 30 C 5.008785 10.221191 6.887532 7.015465 6.991335 31 C 8.182592 13.788939 10.530049 10.548192 10.487907 32 H 8.253764 5.244726 5.269727 5.581592 6.071233 33 H 4.967542 5.617719 5.502511 2.661328 3.334057 34 H 4.822622 2.565590 4.532883 2.427381 2.017497 35 H 8.186430 2.591497 4.546169 6.104925 5.844142 36 H 3.766099 6.152294 2.190059 3.379474 3.649436 37 H 2.418020 9.362085 7.659716 5.197318 5.119345 38 H 4.381110 11.132346 8.780041 7.129220 7.081797 39 H 6.739550 13.155731 10.444696 9.414502 9.349479 40 H 7.154559 11.841700 8.235354 9.035790 9.001109 41 H 4.966007 9.513696 5.958266 6.589530 6.582819 42 H 4.856186 6.198253 2.365043 3.300624 4.069877 43 H 3.842405 6.622583 3.921700 2.497068 3.445943 6 7 8 9 10 6 N 0.000000 7 N 2.262819 0.000000 8 N 2.188323 1.351526 0.000000 9 N 7.949155 6.870278 5.999167 0.000000 10 N 15.508413 14.278553 13.485793 7.598352 0.000000 11 C 1.359385 1.320306 2.080313 7.936069 15.439373 12 C 1.320684 2.207566 1.346134 6.759354 14.284809 13 C 3.587507 2.428288 1.438896 4.643676 12.066159 14 C 4.254696 3.352186 2.457250 3.772966 11.363056 15 C 4.242164 3.172465 2.844040 4.692917 12.122333 16 C 4.075133 3.662973 3.396945 5.668106 13.044109 17 C 4.672490 4.212003 4.343858 6.745108 13.906757 18 C 5.386719 4.399372 4.829543 6.996209 13.906936 19 C 5.487044 3.975980 4.440414 6.256274 13.078209 20 C 4.932647 3.318228 3.465536 5.101590 12.197729 21 C 5.696810 4.550096 3.747869 2.375001 9.921908 22 C 6.679399 5.785072 4.819913 1.343110 8.896317 23 C 8.419980 7.914909 6.774511 2.307058 7.766909 24 C 8.818000 7.954700 6.962575 1.336544 6.853180 25 C 10.239025 9.256521 8.323286 2.434499 5.384291 26 C 11.229453 10.405884 9.388090 3.711020 4.830676 27 C 12.549933 11.627407 10.658056 4.853781 3.507125 28 C 12.959082 11.820261 10.973097 5.054465 2.592742 29 C 12.119236 10.828925 10.084774 4.215249 3.508544 30 C 10.749461 9.510947 8.736193 2.830803 4.830326 31 C 14.363049 13.169599 12.354703 6.452552 1.162949 32 H 2.151649 2.099265 3.122608 8.870511 16.334725 33 H 2.152577 3.232410 2.130846 6.566298 14.002217 34 H 3.912063 4.066710 3.541906 5.860270 13.255606 35 H 6.165919 5.272622 5.822463 7.953668 14.650386 36 H 6.196151 4.694655 4.159820 2.551374 9.719785 37 H 9.151758 8.819533 7.624288 3.342693 7.697518 38 H 11.071466 10.454730 9.345844 4.067824 5.631030 39 H 13.346509 12.524705 11.505280 5.817401 3.488251 40 H 12.623292 11.187032 10.552055 4.857566 3.489867 41 H 10.159538 8.781005 8.115493 2.472529 5.650146 42 H 4.212848 2.499042 2.051654 4.719756 11.902941 43 H 4.004816 3.239809 2.080923 4.561237 11.807726 11 12 13 14 15 11 C 0.000000 12 C 2.088856 0.000000 13 C 3.460898 2.511807 0.000000 14 C 4.247667 3.193942 1.550248 0.000000 15 C 3.962122 3.580269 2.535393 1.559728 0.000000 16 C 4.014024 3.662468 3.533393 2.554976 1.397043 17 C 4.391569 4.606424 4.662814 3.826178 2.396234 18 C 4.762564 5.381584 5.048046 4.356639 2.797957 19 C 4.689324 5.305340 4.401066 3.862338 2.430946 20 C 4.270844 4.462810 3.142027 2.585250 1.395351 21 C 5.595938 4.598771 2.494844 1.476778 2.449900 22 C 6.763336 5.479464 3.539827 2.560197 3.654658 23 C 8.766669 7.145083 5.571959 4.717764 5.890735 24 C 8.954077 7.571537 5.631926 4.780110 5.810666 25 C 10.312274 8.996865 6.951625 6.149594 7.090295 26 C 11.412692 9.953040 8.040970 7.276335 8.304438 27 C 12.677744 11.279264 9.282594 8.538950 9.504087 28 C 12.944220 11.727420 9.566249 8.826819 9.651594 29 C 11.992588 10.936112 8.678030 7.931675 8.636401 30 C 10.651349 9.565447 7.339402 6.557793 7.301614 31 C 14.315964 13.136030 10.939552 10.221993 11.007239 32 H 1.081548 3.132860 4.448686 5.201232 4.707553 33 H 3.149177 1.079616 2.838420 3.303304 3.989429 34 H 4.211622 3.436137 3.765073 2.778237 2.177778 35 H 5.501224 6.310436 6.117793 5.444260 3.884936 36 H 5.862206 5.208495 2.918225 2.197173 2.685747 37 H 9.604734 7.872015 6.481872 5.666772 6.857029 38 H 11.380954 9.776915 8.059284 7.315671 8.442507 39 H 13.542636 12.059075 10.148606 9.424270 10.439958 40 H 12.389724 11.487095 9.154005 8.433347 9.007183 41 H 9.953817 9.033298 6.735799 5.953808 6.557710 42 H 3.750796 3.336936 1.087630 2.183743 2.840483 43 H 4.126497 2.786290 1.092393 2.158699 3.472496 16 17 18 19 20 16 C 0.000000 17 C 1.388488 0.000000 18 C 2.435292 1.397618 0.000000 19 C 2.807653 2.400337 1.386069 0.000000 20 C 2.397505 2.725629 2.371448 1.370145 0.000000 21 C 3.585057 4.729596 5.032345 4.314186 3.018053 22 C 4.566077 5.761786 6.185736 5.565401 4.331586 23 C 6.535680 7.769096 8.370685 7.895586 6.710157 24 C 6.649118 7.779032 8.153809 7.508832 6.359315 25 C 7.964913 9.015755 9.275802 8.562867 7.481721 26 C 9.102196 10.198330 10.550039 9.895075 8.795543 27 C 10.334076 11.373253 11.637783 10.934675 9.886483 28 C 10.560371 11.496343 11.595553 10.804533 9.841159 29 C 9.605426 10.468835 10.455598 9.604524 8.692672 30 C 8.270858 9.184964 9.237232 8.410590 7.436525 31 C 11.924376 12.816867 12.857023 12.042551 11.127827 32 H 4.659933 4.742729 4.939758 4.951696 4.802942 33 H 4.002992 5.103798 6.036524 6.010560 5.073327 34 H 1.083593 2.135026 3.403800 3.889805 3.398113 35 H 3.400196 2.139580 1.090771 2.178584 3.379927 36 H 3.976835 4.902656 4.897763 3.944065 2.711149 37 H 7.400760 8.643596 9.323194 8.915044 7.741877 38 H 9.150784 10.316216 10.801114 10.230202 9.086204 39 H 11.225572 12.293788 12.617240 11.950053 10.885594 40 H 10.014402 10.777445 10.627420 9.717511 8.901150 41 H 7.585265 8.422202 8.362942 7.474992 6.550961 42 H 4.046473 4.992876 5.079383 4.178134 2.941656 43 H 4.386144 5.611491 6.094755 5.468279 4.176148 21 22 23 24 25 21 C 0.000000 22 C 1.380619 0.000000 23 C 3.788680 2.423239 0.000000 24 C 3.522597 2.221969 1.406771 0.000000 25 C 4.800167 3.603182 2.553715 1.469150 0.000000 26 C 6.013141 4.724206 3.018467 2.505681 1.401998 27 C 7.213310 5.983380 4.403293 3.775040 2.421545 28 C 7.409036 6.328167 5.213492 4.260476 2.791549 29 C 6.471012 5.550221 4.969082 3.755036 2.422177 30 C 5.104802 4.165843 3.793884 2.476228 1.402960 31 C 8.789104 7.742403 6.617778 5.690245 4.221342 32 H 6.511617 7.732513 9.797384 9.934570 11.270790 33 H 4.621672 5.254644 6.607939 7.212893 8.660998 34 H 3.903907 4.658888 6.335558 6.675815 8.053744 35 H 6.079505 7.201918 9.348845 9.103121 10.173502 36 H 1.084743 2.090392 4.457533 3.863308 4.920838 37 H 4.837655 3.487899 1.082328 2.239363 2.937008 38 H 6.191872 4.836068 2.714297 2.745122 2.168271 39 H 8.147726 6.872459 5.059657 4.653192 3.406549 40 H 6.957842 6.196330 5.915815 4.625102 3.407851 41 H 4.479811 3.780377 4.068050 2.667096 2.151028 42 H 2.682827 3.841717 6.012744 5.829186 7.021767 43 H 2.805799 3.479865 5.156555 5.360048 6.679106 26 27 28 29 30 26 C 0.000000 27 C 1.386802 0.000000 28 C 2.410246 1.401775 0.000000 29 C 2.795800 2.433036 1.402701 0.000000 30 C 2.421344 2.794468 2.409317 1.385604 0.000000 31 C 3.716301 2.449678 1.429793 2.451274 3.715935 32 H 12.405916 13.652459 13.865899 12.867266 11.541619 33 H 9.503612 10.859797 11.425139 10.743581 9.372348 34 H 9.078215 10.364020 10.728099 9.885124 8.531143 35 H 11.452020 12.500461 12.404450 11.240447 10.069520 36 H 6.242283 7.316105 7.307449 6.222593 4.923579 37 H 2.881550 4.213320 5.257305 5.298245 4.310152 38 H 1.084846 2.131307 3.386646 3.880514 3.411963 39 H 2.149911 1.084814 2.159269 3.414732 3.879254 40 H 3.880772 3.414570 2.159957 1.084999 2.149883 41 H 3.400398 3.878987 3.396787 2.147268 1.084594 42 H 8.190374 9.345644 9.484482 8.501913 7.218794 43 H 7.643848 8.904899 9.301997 8.534674 7.212378 31 32 33 34 35 31 C 0.000000 32 H 15.222328 0.000000 33 H 12.845522 4.165335 0.000000 34 H 12.118550 4.939835 3.523410 0.000000 35 H 13.627882 5.502364 6.989855 4.268987 0.000000 36 H 8.624901 6.677332 5.405908 4.532514 5.892981 37 H 6.588513 10.652833 7.228795 7.093362 10.289285 38 H 4.578932 12.407992 9.222339 9.000892 11.732025 39 H 2.671627 14.538357 11.573950 11.188894 13.485822 40 H 2.673426 13.210825 11.381578 10.393332 11.352907 41 H 4.595483 10.795235 8.950849 7.958730 9.174123 42 H 10.808242 4.594251 3.830771 4.507962 6.112941 43 H 10.678696 5.155674 2.775425 4.419978 7.171570 36 37 38 39 40 36 H 0.000000 37 H 5.537314 0.000000 38 H 6.592270 2.216553 0.000000 39 H 8.315533 4.659286 2.455669 0.000000 40 H 6.553323 6.323562 4.965444 4.308537 0.000000 41 H 4.122275 4.794176 4.305764 4.963790 2.482382 42 H 2.687550 6.983871 8.335591 10.261048 8.868827 43 H 3.384885 5.977133 7.565055 9.704431 9.098181 41 42 43 41 H 0.000000 42 H 6.519419 0.000000 43 H 6.742686 1.784381 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3401749 0.0577694 0.0549409 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.1072138954 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2815.0624518190 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.00D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-19779.chk" B after Tr= -0.000029 0.000017 -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= 36582192. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1925. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2327 25. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3035. Iteration 1 A^-1*A deviation from orthogonality is 1.69D-15 for 2059 1750. Error on total polarization charges = 0.01016 SCF Done: E(RAPFD) = -1753.59186300 A.U. after 5 cycles NFock= 5 Conv=0.71D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000610 -0.000000120 -0.000000279 2 9 0.000000053 0.000001382 -0.000000067 3 9 0.000000742 0.000000120 0.000000414 4 8 -0.000000395 0.000000155 -0.000000230 5 1 -0.000000467 0.000000379 -0.000000267 6 7 -0.000000270 0.000000030 -0.000000154 7 7 0.000000254 -0.000000099 0.000000135 8 7 -0.000000043 -0.000000187 -0.000000011 9 7 0.000000012 -0.000000185 -0.000000004 10 7 0.000000252 -0.000000713 0.000000165 11 6 0.000000077 0.000000062 0.000000064 12 6 -0.000000344 -0.000000085 -0.000000184 13 6 0.000000000 -0.000000295 0.000000026 14 6 -0.000000055 0.000000068 0.000000006 15 6 0.000000186 0.000000392 0.000000058 16 6 0.000000047 0.000000771 -0.000000010 17 6 0.000000208 0.000001067 0.000000037 18 6 0.000000562 0.000001025 0.000000222 19 6 0.000000741 0.000000861 0.000000332 20 6 0.000000516 0.000000329 0.000000247 21 6 0.000000084 -0.000000045 0.000000001 22 6 -0.000000148 -0.000000090 -0.000000053 23 6 -0.000000589 -0.000000234 -0.000000330 24 6 -0.000000249 -0.000000305 -0.000000093 25 6 -0.000000144 -0.000000355 -0.000000064 26 6 -0.000000397 -0.000000495 -0.000000199 27 6 -0.000000300 -0.000000590 -0.000000124 28 6 0.000000064 -0.000000549 0.000000055 29 6 0.000000315 -0.000000403 0.000000182 30 6 0.000000212 -0.000000327 0.000000127 31 6 0.000000143 -0.000000615 0.000000180 32 1 0.000000233 0.000000127 0.000000112 33 1 -0.000000595 -0.000000138 -0.000000308 34 1 -0.000000277 0.000000772 -0.000000200 35 1 0.000000723 0.000001346 0.000000299 36 1 0.000000352 -0.000000053 0.000000199 37 1 -0.000000828 -0.000000281 -0.000000439 38 1 -0.000000672 -0.000000529 -0.000000323 39 1 -0.000000491 -0.000000691 -0.000000211 40 1 0.000000581 -0.000000371 0.000000341 41 1 0.000000400 -0.000000217 0.000000233 42 1 0.000000266 -0.000000393 0.000000173 43 1 -0.000000152 -0.000000521 -0.000000057 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001382 RMS 0.000000403 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000076 RMS 0.000000012 Search for a local minimum. Step number 32 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 32 DE= 5.46D-12 DEPred=-7.77D-12 R=-7.02D-01 Trust test=-7.02D-01 RLast= 6.65D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 0 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00057 0.00305 0.00542 0.00636 0.01088 Eigenvalues --- 0.01264 0.01439 0.01565 0.01580 0.01795 Eigenvalues --- 0.01829 0.01860 0.01906 0.02012 0.02059 Eigenvalues --- 0.02064 0.02098 0.02123 0.02128 0.02164 Eigenvalues --- 0.02167 0.02181 0.02195 0.02200 0.02252 Eigenvalues --- 0.02295 0.02347 0.02417 0.02450 0.02481 Eigenvalues --- 0.02565 0.03865 0.04393 0.05385 0.05493 Eigenvalues --- 0.05657 0.06397 0.06591 0.07153 0.07386 Eigenvalues --- 0.07817 0.08454 0.09220 0.11735 0.12799 Eigenvalues --- 0.15049 0.15582 0.15812 0.15867 0.15962 Eigenvalues --- 0.16000 0.16002 0.16005 0.16021 0.16085 Eigenvalues --- 0.16126 0.16612 0.19028 0.21073 0.22006 Eigenvalues --- 0.22938 0.23061 0.23392 0.23764 0.23878 Eigenvalues --- 0.24056 0.24591 0.24786 0.24814 0.24970 Eigenvalues --- 0.25119 0.25494 0.25662 0.25868 0.26134 Eigenvalues --- 0.27155 0.29614 0.32752 0.34029 0.34404 Eigenvalues --- 0.34755 0.34917 0.35034 0.35271 0.35289 Eigenvalues --- 0.35312 0.35385 0.35429 0.35602 0.35723 Eigenvalues --- 0.35894 0.36242 0.36342 0.37590 0.40192 Eigenvalues --- 0.40890 0.41071 0.41552 0.41688 0.42347 Eigenvalues --- 0.43537 0.43897 0.44624 0.44864 0.45416 Eigenvalues --- 0.45941 0.46492 0.46594 0.46956 0.48505 Eigenvalues --- 0.48630 0.51424 0.51745 0.52326 0.52979 Eigenvalues --- 0.53570 0.54175 0.55297 0.56201 0.57747 Eigenvalues --- 0.59922 0.67463 1.26251 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-1.31619514D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 5.74364905D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001361 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35873 -0.00000 0.00000 -0.00000 -0.00000 3.35873 R2 3.18053 -0.00000 0.00000 -0.00000 -0.00000 3.18053 R3 2.55283 -0.00000 0.00000 0.00000 0.00000 2.55283 R4 2.60157 0.00000 0.00000 0.00000 0.00000 2.60157 R5 1.82761 0.00000 0.00000 -0.00000 -0.00000 1.82761 R6 2.66579 -0.00000 0.00000 -0.00000 -0.00000 2.66579 R7 2.56887 0.00000 0.00000 0.00000 0.00000 2.56887 R8 2.49573 -0.00000 0.00000 0.00000 0.00000 2.49573 R9 2.55401 -0.00000 0.00000 0.00000 0.00000 2.55401 R10 2.49502 -0.00000 0.00000 -0.00000 -0.00000 2.49502 R11 2.54382 -0.00000 0.00000 -0.00000 -0.00000 2.54382 R12 2.71912 -0.00000 0.00000 0.00000 0.00000 2.71912 R13 2.53811 -0.00000 0.00000 -0.00000 -0.00000 2.53811 R14 2.52570 0.00000 0.00000 0.00000 0.00000 2.52570 R15 2.19766 -0.00000 0.00000 -0.00000 -0.00000 2.19766 R16 2.04383 0.00000 0.00000 0.00000 0.00000 2.04383 R17 2.04018 0.00000 0.00000 -0.00000 -0.00000 2.04018 R18 2.92954 -0.00000 0.00000 0.00000 0.00000 2.92954 R19 2.05532 -0.00000 0.00000 -0.00000 -0.00000 2.05532 R20 2.06432 0.00000 0.00000 0.00000 0.00000 2.06432 R21 2.94746 -0.00000 0.00000 -0.00000 -0.00000 2.94746 R22 2.79071 -0.00000 0.00000 -0.00000 -0.00000 2.79071 R23 2.64003 -0.00000 0.00000 -0.00000 -0.00000 2.64003 R24 2.63683 0.00000 0.00000 -0.00000 -0.00000 2.63683 R25 2.62386 0.00000 0.00000 0.00000 0.00000 2.62386 R26 2.04769 -0.00000 0.00000 -0.00000 -0.00000 2.04769 R27 2.64112 0.00000 0.00000 -0.00000 -0.00000 2.64112 R28 2.61929 0.00000 0.00000 0.00000 0.00000 2.61929 R29 2.06126 0.00000 0.00000 0.00000 0.00000 2.06126 R30 2.58920 0.00000 0.00000 0.00000 0.00000 2.58920 R31 2.60899 -0.00000 0.00000 0.00000 0.00000 2.60899 R32 2.04987 -0.00000 0.00000 -0.00000 -0.00000 2.04987 R33 2.65841 -0.00000 0.00000 0.00000 0.00000 2.65841 R34 2.04530 -0.00000 0.00000 -0.00000 -0.00000 2.04530 R35 2.77629 -0.00000 0.00000 0.00000 0.00000 2.77629 R36 2.64939 -0.00000 0.00000 0.00000 0.00000 2.64939 R37 2.65121 -0.00000 0.00000 0.00000 0.00000 2.65121 R38 2.62068 0.00000 0.00000 0.00000 0.00000 2.62068 R39 2.05006 -0.00000 0.00000 -0.00000 -0.00000 2.05006 R40 2.64897 0.00000 0.00000 0.00000 0.00000 2.64897 R41 2.05000 0.00000 0.00000 0.00000 0.00000 2.05000 R42 2.65072 0.00000 0.00000 0.00000 0.00000 2.65072 R43 2.70192 0.00000 0.00000 0.00000 0.00000 2.70192 R44 2.61841 0.00000 0.00000 -0.00000 -0.00000 2.61841 R45 2.05035 0.00000 0.00000 0.00000 0.00000 2.05035 R46 2.04959 -0.00000 0.00000 -0.00000 -0.00000 2.04959 A1 1.55080 -0.00000 0.00000 0.00000 0.00000 1.55080 A2 1.90320 0.00000 0.00000 0.00000 0.00000 1.90320 A3 1.78726 -0.00000 0.00000 -0.00000 -0.00000 1.78726 A4 1.78478 0.00000 0.00000 0.00000 0.00000 1.78478 A5 1.91698 0.00000 0.00000 -0.00000 -0.00000 1.91698 A6 2.11075 -0.00000 0.00000 -0.00000 -0.00000 2.11075 A7 2.24775 0.00000 0.00000 0.00000 0.00000 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0.00110 D100 3.14139 -0.00000 0.00000 0.00000 0.00000 3.14139 D101 3.14105 0.00000 0.00000 -0.00000 -0.00000 3.14105 D102 -0.00184 -0.00000 0.00000 0.00000 0.00000 -0.00184 D103 0.00095 -0.00000 0.00000 -0.00000 -0.00000 0.00095 D104 3.14082 -0.00000 0.00000 0.00000 0.00000 3.14082 D105 -3.13933 -0.00000 0.00000 -0.00000 -0.00000 -3.13933 D106 0.00054 0.00000 0.00000 -0.00000 -0.00000 0.00054 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 0.000014 0.000004 NO Predicted change in Energy=-6.608404D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.179902 5.338939 7.760170 2 9 0 -0.061043 7.397863 1.226798 3 9 0 2.934704 10.140176 4.857465 4 8 0 2.661487 5.911315 5.074925 5 1 0 1.713638 5.731433 5.007336 6 7 0 4.870043 6.188639 1.586735 7 7 0 4.825223 8.208549 2.605708 8 7 0 4.671884 7.215143 3.509176 9 7 0 1.846646 7.719290 8.777371 10 7 0 -0.025811 9.143481 16.002365 11 6 0 4.943378 7.541237 1.472596 12 6 0 4.690195 6.022833 2.884567 13 6 0 4.371248 7.507048 4.885705 14 6 0 2.860154 7.304909 5.166781 15 6 0 2.030699 8.087289 4.102527 16 6 0 1.298413 7.379702 3.146071 17 6 0 0.639456 8.090032 2.151534 18 6 0 0.644363 9.487186 2.115841 19 6 0 1.402423 10.183572 3.044053 20 6 0 2.091588 9.477115 3.994457 21 6 0 2.493525 7.835871 6.495139 22 6 0 2.160702 7.110815 7.621919 23 6 0 1.773964 5.495166 9.386060 24 6 0 1.637727 6.843125 9.764811 25 6 0 1.283021 7.313429 11.110693 26 6 0 1.204607 6.432240 12.198331 27 6 0 0.867060 6.898770 13.459930 28 6 0 0.604316 8.263000 13.646521 29 6 0 0.682438 9.154116 12.566067 30 6 0 1.020336 8.677117 11.309805 31 6 0 0.256855 8.748329 14.945764 32 1 0 5.096226 8.049278 0.530111 33 1 0 4.570274 5.088907 3.412746 34 1 0 1.273186 6.296684 3.121392 35 1 0 0.015152 9.983930 1.376165 36 1 0 2.489328 8.913802 6.616443 37 1 0 1.638049 4.616489 10.003222 38 1 0 1.415174 5.375329 12.073868 39 1 0 0.808902 6.215294 14.300346 40 1 0 0.477632 10.208804 12.717429 41 1 0 1.083352 9.355908 10.466231 42 1 0 4.660302 8.537882 5.077459 43 1 0 4.934280 6.835967 5.538367 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.207354 0.000000 3 F 5.661034 5.447616 0.000000 4 O 2.787486 4.942679 4.243253 0.000000 5 H 2.819494 4.496549 4.577169 0.967132 0.000000 6 N 6.787499 5.089930 5.482504 4.137885 4.676798 7 N 6.465359 5.141421 3.517905 4.007002 4.646061 8 N 5.272672 5.257683 3.659439 2.862382 3.632781 9 N 2.609949 7.794469 4.733944 4.200101 4.264086 10 N 9.342029 14.878367 11.574405 11.708007 11.642956 11 C 7.212524 5.012505 4.716629 4.565134 5.118691 12 C 5.526371 5.216624 4.891481 2.987600 3.667553 13 C 4.214884 5.748454 2.999636 2.346370 3.198514 14 C 3.324673 4.905660 2.853064 1.410677 1.953394 15 C 4.577559 3.622224 2.366750 2.465423 2.543475 16 C 5.121683 2.352033 3.636831 2.781116 2.520617 17 C 6.434150 1.350901 4.097965 4.169129 3.856483 18 C 7.171073 2.377659 3.631606 5.060812 4.858989 19 C 6.805638 3.633775 2.374496 4.895085 4.875744 20 C 5.595793 4.076401 1.376691 3.769234 3.898577 21 C 2.816617 5.871378 2.861195 2.397735 2.692664 22 C 1.777366 6.776143 4.173525 2.859504 2.989750 23 C 1.683066 8.576775 6.590266 4.421172 4.385509 24 C 2.564198 8.723028 6.052664 4.889926 4.886224 25 C 3.991116 9.975220 7.058429 6.347959 6.319739 26 C 4.673733 11.086425 8.404185 7.289497 7.242972 27 C 6.053420 12.278436 9.422540 8.631532 8.574714 28 C 6.758826 12.467585 9.284503 9.123301 9.070553 29 C 6.316219 11.498530 8.091202 8.399381 8.361372 30 C 5.008786 10.221198 6.887527 7.015466 6.991340 31 C 8.182592 13.788939 10.530047 10.548193 10.487909 32 H 8.253766 5.244725 5.269727 5.581593 6.071232 33 H 4.967544 5.617718 5.502511 2.661327 3.334056 34 H 4.822620 2.565590 4.532883 2.427381 2.017496 35 H 8.186428 2.591497 4.546169 6.104925 5.844141 36 H 3.766099 6.152295 2.190059 3.379474 3.649437 37 H 2.418020 9.362082 7.659716 5.197318 5.119345 38 H 4.381110 11.132331 8.780046 7.129220 7.081791 39 H 6.739550 13.155718 10.444699 9.414503 9.349476 40 H 7.154560 11.841712 8.235347 9.035790 9.001116 41 H 4.966008 9.513711 5.958258 6.589530 6.582827 42 H 4.856188 6.198252 2.365043 3.300624 4.069877 43 H 3.842409 6.622583 3.921699 2.497068 3.445943 6 7 8 9 10 6 N 0.000000 7 N 2.262819 0.000000 8 N 2.188323 1.351526 0.000000 9 N 7.949155 6.870278 5.999168 0.000000 10 N 15.508413 14.278552 13.485793 7.598352 0.000000 11 C 1.359385 1.320306 2.080313 7.936069 15.439372 12 C 1.320684 2.207566 1.346134 6.759355 14.284809 13 C 3.587507 2.428288 1.438896 4.643676 12.066158 14 C 4.254696 3.352187 2.457250 3.772966 11.363055 15 C 4.242164 3.172466 2.844040 4.692917 12.122332 16 C 4.075132 3.662973 3.396945 5.668105 13.044109 17 C 4.672489 4.212003 4.343857 6.745108 13.906756 18 C 5.386718 4.399372 4.829543 6.996208 13.906935 19 C 5.487043 3.975981 4.440414 6.256274 13.078208 20 C 4.932647 3.318229 3.465536 5.101589 12.197727 21 C 5.696809 4.550096 3.747869 2.375001 9.921908 22 C 6.679400 5.785072 4.819914 1.343110 8.896317 23 C 8.419981 7.914910 6.774513 2.307058 7.766910 24 C 8.818001 7.954701 6.962577 1.336544 6.853181 25 C 10.239026 9.256522 8.323287 2.434499 5.384291 26 C 11.229458 10.405890 9.388097 3.711021 4.830677 27 C 12.549937 11.627412 10.658062 4.853782 3.507125 28 C 12.959083 11.820260 10.973097 5.054465 2.592742 29 C 12.119233 10.828920 10.084769 4.215248 3.508544 30 C 10.749458 9.510942 8.736188 2.830802 4.830326 31 C 14.363049 13.169599 12.354703 6.452552 1.162949 32 H 2.151649 2.099265 3.122608 8.870511 16.334724 33 H 2.152577 3.232410 2.130846 6.566298 14.002217 34 H 3.912062 4.066710 3.541905 5.860270 13.255607 35 H 6.165917 5.272622 5.822462 7.953667 14.650384 36 H 6.196151 4.694655 4.159820 2.551374 9.719784 37 H 9.151759 8.819534 7.624290 3.342693 7.697520 38 H 11.071475 10.454742 9.345856 4.067827 5.631030 39 H 13.346515 12.524713 11.505289 5.817402 3.488251 40 H 12.623286 11.187022 10.552046 4.857564 3.489868 41 H 10.159531 8.780994 8.115482 2.472526 5.650146 42 H 4.212848 2.499042 2.051654 4.719757 11.902940 43 H 4.004817 3.239808 2.080923 4.561238 11.807726 11 12 13 14 15 11 C 0.000000 12 C 2.088856 0.000000 13 C 3.460898 2.511807 0.000000 14 C 4.247667 3.193942 1.550248 0.000000 15 C 3.962122 3.580268 2.535393 1.559728 0.000000 16 C 4.014024 3.662467 3.533392 2.554975 1.397043 17 C 4.391569 4.606423 4.662814 3.826178 2.396234 18 C 4.762563 5.381583 5.048046 4.356639 2.797957 19 C 4.689324 5.305339 4.401066 3.862338 2.430946 20 C 4.270844 4.462810 3.142027 2.585250 1.395351 21 C 5.595938 4.598771 2.494844 1.476778 2.449900 22 C 6.763336 5.479465 3.539828 2.560197 3.654657 23 C 8.766670 7.145085 5.571961 4.717764 5.890734 24 C 8.954078 7.571538 5.631927 4.780110 5.810665 25 C 10.312275 8.996866 6.951626 6.149594 7.090294 26 C 11.412698 9.953046 8.040978 7.276337 8.304436 27 C 12.677748 11.279269 9.282600 8.538951 9.504085 28 C 12.944220 11.727420 9.566249 8.826819 9.651594 29 C 11.992584 10.936109 8.678024 7.931673 8.636402 30 C 10.651345 9.565443 7.339396 6.557791 7.301615 31 C 14.315964 13.136031 10.939552 10.221993 11.007238 32 H 1.081548 3.132860 4.448686 5.201232 4.707554 33 H 3.149177 1.079616 2.838420 3.303304 3.989428 34 H 4.211621 3.436136 3.765073 2.778238 2.177778 35 H 5.501223 6.310435 6.117793 5.444260 3.884936 36 H 5.862206 5.208494 2.918224 2.197173 2.685748 37 H 9.604735 7.872016 6.481874 5.666772 6.857028 38 H 11.380964 9.776925 8.059298 7.315675 8.442504 39 H 13.542643 12.059082 10.148616 9.424272 10.439955 40 H 12.389716 11.487089 9.153995 8.433345 9.007185 41 H 9.953809 9.033290 6.735786 5.953805 6.557713 42 H 3.750795 3.336936 1.087630 2.183743 2.840482 43 H 4.126497 2.786291 1.092393 2.158699 3.472496 16 17 18 19 20 16 C 0.000000 17 C 1.388488 0.000000 18 C 2.435292 1.397618 0.000000 19 C 2.807653 2.400337 1.386069 0.000000 20 C 2.397505 2.725629 2.371447 1.370145 0.000000 21 C 3.585058 4.729596 5.032345 4.314186 3.018053 22 C 4.566076 5.761785 6.185735 5.565400 4.331585 23 C 6.535678 7.769094 8.370682 7.895585 6.710156 24 C 6.649117 7.779030 8.153807 7.508831 6.359314 25 C 7.964912 9.015754 9.275800 8.562865 7.481720 26 C 9.102191 10.198323 10.550032 9.895071 8.795541 27 C 10.334072 11.373246 11.637777 10.934671 9.886481 28 C 10.560370 11.496342 11.595552 10.804531 9.841158 29 C 9.605430 10.468840 10.455602 9.604526 8.692671 30 C 8.270862 9.184969 9.237237 8.410592 7.436524 31 C 11.924376 12.816867 12.857022 12.042549 11.127826 32 H 4.659933 4.742728 4.939757 4.951696 4.802943 33 H 4.002991 5.103797 6.036523 6.010560 5.073327 34 H 1.083593 2.135026 3.403800 3.889805 3.398113 35 H 3.400196 2.139580 1.090771 2.178584 3.379927 36 H 3.976836 4.902657 4.897764 3.944065 2.711149 37 H 7.400758 8.643593 9.323191 8.915042 7.741876 38 H 9.150776 10.316204 10.801103 10.230197 9.086202 39 H 11.225565 12.293778 12.617231 11.950047 10.885592 40 H 10.014409 10.777454 10.627427 9.717514 8.901150 41 H 7.585274 8.422214 8.362952 7.474996 6.550961 42 H 4.046472 4.992876 5.079382 4.178134 2.941656 43 H 4.386144 5.611491 6.094755 5.468279 4.176148 21 22 23 24 25 21 C 0.000000 22 C 1.380619 0.000000 23 C 3.788680 2.423239 0.000000 24 C 3.522597 2.221969 1.406771 0.000000 25 C 4.800167 3.603182 2.553715 1.469150 0.000000 26 C 6.013143 4.724207 3.018467 2.505681 1.401998 27 C 7.213311 5.983381 4.403293 3.775040 2.421545 28 C 7.409036 6.328167 5.213492 4.260476 2.791549 29 C 6.471010 5.550220 4.969083 3.755036 2.422177 30 C 5.104800 4.165842 3.793885 2.476228 1.402960 31 C 8.789104 7.742403 6.617779 5.690245 4.221342 32 H 6.511617 7.732513 9.797385 9.934571 11.270791 33 H 4.621671 5.254644 6.607941 7.212894 8.661000 34 H 3.903907 4.658887 6.335557 6.675814 8.053744 35 H 6.079505 7.201917 9.348842 9.103119 10.173500 36 H 1.084743 2.090392 4.457533 3.863308 4.920838 37 H 4.837655 3.487898 1.082328 2.239363 2.937009 38 H 6.191876 4.836070 2.714296 2.745123 2.168271 39 H 8.147728 6.872460 5.059657 4.653192 3.406549 40 H 6.957839 6.196328 5.915816 4.625102 3.407852 41 H 4.479808 3.780375 4.068052 2.667096 2.151028 42 H 2.682827 3.841718 6.012746 5.829188 7.021768 43 H 2.805799 3.479866 5.156558 5.360051 6.679108 26 27 28 29 30 26 C 0.000000 27 C 1.386802 0.000000 28 C 2.410246 1.401775 0.000000 29 C 2.795800 2.433036 1.402701 0.000000 30 C 2.421344 2.794468 2.409317 1.385604 0.000000 31 C 3.716301 2.449678 1.429793 2.451274 3.715935 32 H 12.405921 13.652463 13.865898 12.867262 11.541614 33 H 9.503618 10.859802 11.425140 10.743578 9.372345 34 H 9.078209 10.364015 10.728099 9.885129 8.531148 35 H 11.452012 12.500453 12.404448 11.240452 10.069526 36 H 6.242285 7.316107 7.307448 6.222590 4.923576 37 H 2.881549 4.213319 5.257306 5.298247 4.310154 38 H 1.084846 2.131307 3.386645 3.880514 3.411963 39 H 2.149910 1.084814 2.159269 3.414731 3.879254 40 H 3.880772 3.414570 2.159957 1.084999 2.149883 41 H 3.400398 3.878987 3.396787 2.147268 1.084594 42 H 8.190383 9.345651 9.484482 8.501905 7.218786 43 H 7.643859 8.904908 9.301998 8.534667 7.212370 31 32 33 34 35 31 C 0.000000 32 H 15.222327 0.000000 33 H 12.845523 4.165335 0.000000 34 H 12.118550 4.939835 3.523408 0.000000 35 H 13.627881 5.502363 6.989854 4.268987 0.000000 36 H 8.624900 6.677332 5.405908 4.532515 5.892982 37 H 6.588515 10.652834 7.228796 7.093360 10.289282 38 H 4.578932 12.408001 9.222350 9.000882 11.732012 39 H 2.671627 14.538364 11.573958 11.188887 13.485811 40 H 2.673426 13.210817 11.381572 10.393340 11.352917 41 H 4.595483 10.795227 8.950842 7.958740 9.174136 42 H 10.808242 4.594250 3.830771 4.507962 6.112941 43 H 10.678697 5.155674 2.775425 4.419978 7.171570 36 37 38 39 40 36 H 0.000000 37 H 5.537314 0.000000 38 H 6.592274 2.216549 0.000000 39 H 8.315536 4.659285 2.455669 0.000000 40 H 6.553318 6.323565 4.965444 4.308537 0.000000 41 H 4.122268 4.794180 4.305765 4.963790 2.482382 42 H 2.687548 6.983873 8.335607 10.261060 8.868813 43 H 3.384884 5.977136 7.565074 9.704445 9.098169 41 42 43 41 H 0.000000 42 H 6.519402 0.000000 43 H 6.742670 1.784381 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3401749 0.0577694 0.0549409 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.1072299789 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2815.0624679087 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.00D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-19779.chk" B after Tr= 0.000019 -0.000011 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= 36582192. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 629. Iteration 1 A*A^-1 deviation from orthogonality is 1.71D-15 for 3292 1782. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 629. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2888 229. Error on total polarization charges = 0.01016 SCF Done: E(RAPFD) = -1753.59186300 A.U. after 5 cycles NFock= 5 Conv=0.22D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000603 -0.000000125 -0.000000356 2 9 0.000000071 0.000001399 -0.000000059 3 9 0.000000655 0.000000073 0.000000367 4 8 -0.000000397 0.000000128 -0.000000250 5 1 -0.000000471 0.000000389 -0.000000261 6 7 -0.000000266 0.000000030 -0.000000138 7 7 0.000000243 -0.000000053 0.000000148 8 7 -0.000000040 -0.000000189 -0.000000039 9 7 -0.000000016 -0.000000188 0.000000001 10 7 0.000000245 -0.000000712 0.000000171 11 6 0.000000070 0.000000029 0.000000076 12 6 -0.000000350 -0.000000098 -0.000000181 13 6 0.000000022 -0.000000290 0.000000032 14 6 -0.000000036 0.000000026 0.000000001 15 6 0.000000179 0.000000464 0.000000064 16 6 -0.000000011 0.000000734 -0.000000046 17 6 0.000000204 0.000001049 0.000000046 18 6 0.000000568 0.000001083 0.000000249 19 6 0.000000758 0.000000700 0.000000384 20 6 0.000000619 0.000000476 0.000000221 21 6 0.000000076 -0.000000031 0.000000027 22 6 -0.000000124 -0.000000082 -0.000000040 23 6 -0.000000595 -0.000000232 -0.000000281 24 6 -0.000000245 -0.000000268 -0.000000115 25 6 -0.000000138 -0.000000353 -0.000000071 26 6 -0.000000400 -0.000000487 -0.000000172 27 6 -0.000000286 -0.000000586 -0.000000126 28 6 0.000000059 -0.000000547 0.000000045 29 6 0.000000304 -0.000000420 0.000000183 30 6 0.000000202 -0.000000324 0.000000139 31 6 0.000000156 -0.000000620 0.000000156 32 1 0.000000235 0.000000131 0.000000118 33 1 -0.000000597 -0.000000144 -0.000000315 34 1 -0.000000269 0.000000758 -0.000000195 35 1 0.000000723 0.000001351 0.000000292 36 1 0.000000351 -0.000000039 0.000000198 37 1 -0.000000834 -0.000000312 -0.000000418 38 1 -0.000000658 -0.000000532 -0.000000326 39 1 -0.000000485 -0.000000685 -0.000000213 40 1 0.000000579 -0.000000377 0.000000341 41 1 0.000000395 -0.000000218 0.000000229 42 1 0.000000273 -0.000000382 0.000000172 43 1 -0.000000167 -0.000000525 -0.000000060 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001399 RMS 0.000000402 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000048 RMS 0.000000013 Search for a local minimum. Step number 33 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 33 Trust test= 0.00D+00 RLast= 4.29D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 0 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00045 0.00328 0.00543 0.00647 0.01096 Eigenvalues --- 0.01260 0.01438 0.01567 0.01583 0.01795 Eigenvalues --- 0.01829 0.01856 0.01937 0.02013 0.02057 Eigenvalues --- 0.02064 0.02095 0.02123 0.02128 0.02165 Eigenvalues --- 0.02167 0.02182 0.02195 0.02200 0.02244 Eigenvalues --- 0.02292 0.02353 0.02421 0.02450 0.02490 Eigenvalues --- 0.02567 0.03892 0.04406 0.05392 0.05497 Eigenvalues --- 0.05659 0.06386 0.06576 0.07137 0.07402 Eigenvalues --- 0.07808 0.08453 0.09229 0.11754 0.12829 Eigenvalues --- 0.15162 0.15608 0.15809 0.15871 0.15964 Eigenvalues --- 0.16000 0.16003 0.16005 0.16024 0.16087 Eigenvalues --- 0.16128 0.16626 0.19048 0.21055 0.22009 Eigenvalues --- 0.22935 0.23059 0.23401 0.23768 0.23902 Eigenvalues --- 0.24066 0.24625 0.24813 0.24847 0.24992 Eigenvalues --- 0.25134 0.25514 0.25780 0.25870 0.26195 Eigenvalues --- 0.27243 0.29670 0.32723 0.34032 0.34402 Eigenvalues --- 0.34803 0.34929 0.35039 0.35270 0.35290 Eigenvalues --- 0.35312 0.35385 0.35435 0.35608 0.35729 Eigenvalues --- 0.35906 0.36338 0.36352 0.37774 0.40307 Eigenvalues --- 0.40929 0.41086 0.41605 0.41782 0.42347 Eigenvalues --- 0.43555 0.43951 0.44627 0.44963 0.45429 Eigenvalues --- 0.45937 0.46507 0.46605 0.46960 0.48475 Eigenvalues --- 0.48625 0.51455 0.51838 0.52348 0.53096 Eigenvalues --- 0.53551 0.54211 0.55353 0.56248 0.57907 Eigenvalues --- 0.59910 0.67478 1.26317 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-3.13164534D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 4.46635429D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005083 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35873 -0.00000 0.00000 0.00000 0.00000 3.35873 R2 3.18053 0.00000 0.00000 0.00000 0.00000 3.18053 R3 2.55283 -0.00000 0.00000 0.00000 0.00000 2.55283 R4 2.60157 -0.00000 0.00000 0.00000 0.00000 2.60157 R5 1.82761 0.00000 0.00000 0.00000 0.00000 1.82761 R6 2.66579 -0.00000 0.00000 -0.00000 -0.00000 2.66579 R7 2.56887 0.00000 0.00000 0.00000 0.00000 2.56887 R8 2.49573 -0.00000 0.00000 -0.00000 -0.00000 2.49573 R9 2.55401 -0.00000 0.00000 -0.00000 -0.00000 2.55401 R10 2.49502 -0.00000 0.00000 0.00000 0.00000 2.49502 R11 2.54382 0.00000 0.00000 0.00000 0.00000 2.54382 R12 2.71912 -0.00000 0.00000 -0.00000 -0.00000 2.71912 R13 2.53811 -0.00000 0.00000 0.00000 0.00000 2.53811 R14 2.52570 -0.00000 0.00000 -0.00000 -0.00000 2.52570 R15 2.19766 -0.00000 0.00000 -0.00000 -0.00000 2.19766 R16 2.04383 -0.00000 0.00000 -0.00000 -0.00000 2.04383 R17 2.04018 0.00000 0.00000 0.00000 0.00000 2.04018 R18 2.92954 -0.00000 0.00000 -0.00000 -0.00000 2.92954 R19 2.05532 0.00000 0.00000 -0.00000 -0.00000 2.05532 R20 2.06432 -0.00000 0.00000 -0.00000 -0.00000 2.06432 R21 2.94746 0.00000 0.00000 0.00000 0.00000 2.94746 R22 2.79071 -0.00000 0.00000 0.00000 0.00000 2.79071 R23 2.64003 0.00000 0.00000 0.00000 0.00000 2.64003 R24 2.63683 0.00000 0.00000 -0.00000 -0.00000 2.63683 R25 2.62386 0.00000 0.00000 -0.00000 -0.00000 2.62386 R26 2.04769 0.00000 0.00000 -0.00000 -0.00000 2.04769 R27 2.64112 0.00000 0.00000 0.00000 0.00000 2.64112 R28 2.61929 -0.00000 0.00000 -0.00000 -0.00000 2.61929 R29 2.06126 0.00000 0.00000 -0.00000 -0.00000 2.06126 R30 2.58920 -0.00000 0.00000 -0.00000 -0.00000 2.58920 R31 2.60899 -0.00000 0.00000 -0.00000 -0.00000 2.60899 R32 2.04987 0.00000 0.00000 -0.00000 -0.00000 2.04987 R33 2.65841 -0.00000 0.00000 -0.00000 -0.00000 2.65841 R34 2.04530 0.00000 0.00000 0.00000 0.00000 2.04530 R35 2.77629 -0.00000 0.00000 -0.00000 -0.00000 2.77629 R36 2.64939 -0.00000 0.00000 -0.00000 -0.00000 2.64939 R37 2.65121 -0.00000 0.00000 -0.00000 -0.00000 2.65121 R38 2.62068 -0.00000 0.00000 0.00000 0.00000 2.62068 R39 2.05006 0.00000 0.00000 0.00000 0.00000 2.05006 R40 2.64897 -0.00000 0.00000 0.00000 0.00000 2.64897 R41 2.05000 0.00000 0.00000 0.00000 0.00000 2.05000 R42 2.65072 -0.00000 0.00000 0.00000 0.00000 2.65072 R43 2.70192 0.00000 0.00000 0.00000 0.00000 2.70192 R44 2.61841 -0.00000 0.00000 0.00000 0.00000 2.61841 R45 2.05035 0.00000 0.00000 0.00000 0.00000 2.05035 R46 2.04959 0.00000 0.00000 0.00000 0.00000 2.04959 A1 1.55080 -0.00000 0.00000 -0.00000 -0.00000 1.55080 A2 1.90320 -0.00000 0.00000 -0.00000 -0.00000 1.90320 A3 1.78726 -0.00000 0.00000 0.00000 0.00000 1.78726 A4 1.78478 -0.00000 0.00000 -0.00000 -0.00000 1.78478 A5 1.91698 0.00000 0.00000 0.00000 0.00000 1.91698 A6 2.11075 -0.00000 0.00000 -0.00000 -0.00000 2.11075 A7 2.24775 -0.00000 0.00000 0.00000 0.00000 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3.14139 D101 3.14105 -0.00000 0.00000 0.00000 0.00000 3.14105 D102 -0.00184 0.00000 0.00000 -0.00000 -0.00000 -0.00184 D103 0.00095 0.00000 0.00000 0.00000 0.00000 0.00096 D104 3.14082 -0.00000 0.00000 -0.00000 -0.00000 3.14082 D105 -3.13933 0.00000 0.00000 0.00000 0.00000 -3.13933 D106 0.00054 -0.00000 0.00000 0.00000 0.00000 0.00054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000311 0.000006 NO RMS Displacement 0.000051 0.000004 NO Predicted change in Energy=-6.357749D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.179884 5.338938 7.760167 2 9 0 -0.061044 7.397905 1.226797 3 9 0 2.934737 10.140172 4.857470 4 8 0 2.661466 5.911315 5.074921 5 1 0 1.713614 5.731444 5.007336 6 7 0 4.870025 6.188619 1.586733 7 7 0 4.825235 8.208527 2.605712 8 7 0 4.671880 7.215121 3.509176 9 7 0 1.846647 7.719292 8.777371 10 7 0 -0.025820 9.143475 16.002365 11 6 0 4.943381 7.541217 1.472598 12 6 0 4.690173 6.022812 2.884564 13 6 0 4.371247 7.507026 4.885706 14 6 0 2.860151 7.304905 5.166781 15 6 0 2.030706 8.087298 4.102527 16 6 0 1.298411 7.379722 3.146071 17 6 0 0.639464 8.090063 2.151534 18 6 0 0.644390 9.487217 2.115842 19 6 0 1.402460 10.183591 3.044055 20 6 0 2.091615 9.477124 3.994459 21 6 0 2.493527 7.835870 6.495139 22 6 0 2.160697 7.110815 7.621918 23 6 0 1.773952 5.495167 9.386059 24 6 0 1.637725 6.843127 9.764810 25 6 0 1.283022 7.313430 11.110693 26 6 0 1.204695 6.432255 12.198347 27 6 0 0.867148 6.898783 13.459947 28 6 0 0.604313 8.262998 13.646520 29 6 0 0.682348 9.154101 12.566050 30 6 0 1.020249 8.677104 11.309787 31 6 0 0.256848 8.748325 14.945764 32 1 0 5.096238 8.049259 0.530114 33 1 0 4.570239 5.088886 3.412740 34 1 0 1.273169 6.296705 3.121391 35 1 0 0.015187 9.983971 1.376167 36 1 0 2.489340 8.913800 6.616445 37 1 0 1.638025 4.616491 10.003220 38 1 0 1.415339 5.375358 12.073897 39 1 0 0.809059 6.215317 14.300376 40 1 0 0.477472 10.208778 12.717399 41 1 0 1.083197 9.355885 10.466201 42 1 0 4.660314 8.537856 5.077462 43 1 0 4.934271 6.835936 5.538366 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.207360 0.000000 3 F 5.661034 5.447617 0.000000 4 O 2.787487 4.942679 4.243253 0.000000 5 H 2.819495 4.496552 4.577170 0.967132 0.000000 6 N 6.787497 5.089928 5.482503 4.137885 4.676801 7 N 6.465356 5.141424 3.517905 4.007003 4.646065 8 N 5.272668 5.257683 3.659438 2.862382 3.632783 9 N 2.609949 7.794469 4.733944 4.200101 4.264083 10 N 9.342026 14.878362 11.574411 11.708005 11.642949 11 C 7.212522 5.012507 4.716628 4.565134 5.118695 12 C 5.526368 5.216622 4.891480 2.987599 3.667555 13 C 4.214879 5.748455 2.999636 2.346370 3.198515 14 C 3.324672 4.905660 2.853064 1.410677 1.953394 15 C 4.577561 3.622224 2.366750 2.465423 2.543476 16 C 5.121687 2.352033 3.636831 2.781116 2.520619 17 C 6.434155 1.350901 4.097966 4.169128 3.856486 18 C 7.171078 2.377659 3.631606 5.060812 4.858992 19 C 6.805642 3.633775 2.374496 4.895085 4.875746 20 C 5.595796 4.076401 1.376691 3.769234 3.898579 21 C 2.816617 5.871378 2.861195 2.397735 2.692662 22 C 1.777366 6.776144 4.173525 2.859504 2.989747 23 C 1.683067 8.576782 6.590267 4.421173 4.385509 24 C 2.564198 8.723031 6.052663 4.889926 4.886222 25 C 3.991115 9.975222 7.058429 6.347958 6.319736 26 C 4.673732 11.086455 8.404176 7.289496 7.242981 27 C 6.053419 12.278462 9.422533 8.631531 8.574720 28 C 6.758824 12.467583 9.284506 9.123300 9.070547 29 C 6.316216 11.498500 8.091217 8.399379 8.361354 30 C 5.008783 10.221167 6.887542 7.015464 6.991321 31 C 8.182590 13.788936 10.530052 10.548191 10.487902 32 H 8.253764 5.244729 5.269726 5.581594 6.071237 33 H 4.967539 5.617713 5.502509 2.661325 3.334054 34 H 4.822623 2.565590 4.532883 2.427381 2.017498 35 H 8.186434 2.591497 4.546169 6.104925 5.844144 36 H 3.766099 6.152292 2.190059 3.379474 3.649434 37 H 2.418021 9.362089 7.659716 5.197319 5.119345 38 H 4.381110 11.132385 8.780025 7.129218 7.081812 39 H 6.739550 13.155762 10.444686 9.414502 9.349490 40 H 7.154557 11.841661 8.235371 9.035789 9.001091 41 H 4.966004 9.513651 5.958285 6.589529 6.582796 42 H 4.856183 6.198253 2.365043 3.300624 4.069878 43 H 3.842401 6.622583 3.921700 2.497068 3.445943 6 7 8 9 10 6 N 0.000000 7 N 2.262819 0.000000 8 N 2.188323 1.351526 0.000000 9 N 7.949155 6.870278 5.999167 0.000000 10 N 15.508415 14.278556 13.485796 7.598353 0.000000 11 C 1.359385 1.320306 2.080313 7.936069 15.439375 12 C 1.320684 2.207566 1.346134 6.759354 14.284811 13 C 3.587506 2.428288 1.438896 4.643675 12.066162 14 C 4.254696 3.352187 2.457249 3.772966 11.363056 15 C 4.242162 3.172467 2.844039 4.692918 12.122333 16 C 4.075131 3.662976 3.396945 5.668105 13.044106 17 C 4.672487 4.212005 4.343857 6.745108 13.906754 18 C 5.386714 4.399373 4.829541 6.996210 13.906936 19 C 5.487039 3.975979 4.440412 6.256276 13.078211 20 C 4.932643 3.318228 3.465533 5.101591 12.197732 21 C 5.696809 4.550097 3.747869 2.375001 9.921909 22 C 6.679399 5.785072 4.819913 1.343110 8.896317 23 C 8.419979 7.914907 6.774509 2.307058 7.766906 24 C 8.817999 7.954698 6.962573 1.336544 6.853180 25 C 10.239024 9.256520 8.323285 2.434499 5.384291 26 C 11.229442 10.405868 9.388074 3.711016 4.830676 27 C 12.549924 11.627394 10.658043 4.853779 3.507125 28 C 12.959083 11.820262 10.973098 5.054465 2.592742 29 C 12.119246 10.828940 10.084789 4.215252 3.508544 30 C 10.749471 9.510963 8.736208 2.830807 4.830326 31 C 14.363050 13.169602 12.354705 6.452552 1.162949 32 H 2.151649 2.099265 3.122607 8.870511 16.334728 33 H 2.152577 3.232410 2.130846 6.566297 14.002218 34 H 3.912063 4.066714 3.541906 5.860269 13.255602 35 H 6.165913 5.272622 5.822461 7.953669 14.650385 36 H 6.196150 4.694656 4.159821 2.551374 9.719788 37 H 9.151758 8.819532 7.624287 3.342694 7.697512 38 H 11.071444 10.454701 9.345813 4.067817 5.631031 39 H 13.346494 12.524685 11.505259 5.817397 3.488251 40 H 12.623309 11.187058 10.552080 4.857571 3.489867 41 H 10.159557 8.781034 8.115522 2.472537 5.650146 42 H 4.212848 2.499041 2.051654 4.719756 11.902946 43 H 4.004817 3.239808 2.080923 4.561238 11.807731 11 12 13 14 15 11 C 0.000000 12 C 2.088856 0.000000 13 C 3.460898 2.511807 0.000000 14 C 4.247667 3.193941 1.550248 0.000000 15 C 3.962121 3.580266 2.535393 1.559728 0.000000 16 C 4.014026 3.662465 3.533393 2.554976 1.397043 17 C 4.391570 4.606420 4.662814 3.826178 2.396234 18 C 4.762562 5.381579 5.048046 4.356639 2.797957 19 C 4.689322 5.305335 4.401065 3.862338 2.430946 20 C 4.270841 4.462806 3.142026 2.585250 1.395351 21 C 5.595938 4.598770 2.494844 1.476778 2.449900 22 C 6.763336 5.479464 3.539826 2.560196 3.654658 23 C 8.766668 7.145082 5.571957 4.717764 5.890737 24 C 8.954076 7.571535 5.631924 4.780109 5.810667 25 C 10.312274 8.996864 6.951624 6.149593 7.090295 26 C 11.412680 9.953027 8.040952 7.276330 8.304442 27 C 12.677734 11.279254 9.282579 8.538946 9.504091 28 C 12.944221 11.727420 9.566251 8.826819 9.651594 29 C 11.992600 10.936123 8.678048 7.931679 8.636397 30 C 10.651362 9.565459 7.339421 6.557797 7.301609 31 C 14.315966 13.136032 10.939555 10.221994 11.007239 32 H 1.081548 3.132860 4.448686 5.201233 4.707554 33 H 3.149177 1.079616 2.838420 3.303302 3.989424 34 H 4.211625 3.436135 3.765073 2.778237 2.177778 35 H 5.501222 6.310431 6.117792 5.444260 3.884936 36 H 5.862206 5.208494 2.918226 2.197173 2.685746 37 H 9.604734 7.872014 6.481871 5.666772 6.857031 38 H 11.380930 9.776890 8.059249 7.315661 8.442514 39 H 13.542619 12.059058 10.148582 9.424264 10.439964 40 H 12.389745 11.487115 9.154035 8.433355 9.007176 41 H 9.953840 9.033320 6.735835 5.953817 6.557700 42 H 3.750795 3.336936 1.087630 2.183743 2.840482 43 H 4.126497 2.786291 1.092393 2.158699 3.472496 16 17 18 19 20 16 C 0.000000 17 C 1.388487 0.000000 18 C 2.435292 1.397619 0.000000 19 C 2.807653 2.400337 1.386069 0.000000 20 C 2.397505 2.725629 2.371447 1.370145 0.000000 21 C 3.585057 4.729595 5.032345 4.314186 3.018054 22 C 4.566077 5.761786 6.185737 5.565402 4.331587 23 C 6.535683 7.769099 8.370689 7.895590 6.710160 24 C 6.649119 7.779033 8.153811 7.508835 6.359317 25 C 7.964913 9.015756 9.275804 8.562869 7.481723 26 C 9.102208 10.198347 10.550054 9.895084 8.795546 27 C 10.334086 11.373267 11.637797 10.934684 9.886487 28 C 10.560369 11.496341 11.595553 10.804535 9.841161 29 C 9.605413 10.468818 10.455584 9.604519 8.692672 30 C 8.270843 9.184946 9.237217 8.410583 7.436524 31 C 11.924373 12.816865 12.857023 12.042553 11.127830 32 H 4.659936 4.742731 4.939757 4.951693 4.802941 33 H 4.002987 5.103792 6.036517 6.010555 5.073323 34 H 1.083593 2.135026 3.403801 3.889805 3.398112 35 H 3.400196 2.139580 1.090771 2.178584 3.379927 36 H 3.976834 4.902654 4.897762 3.944064 2.711149 37 H 7.400762 8.643599 9.323197 8.915047 7.741880 38 H 9.150805 10.316244 10.801139 10.230216 9.086207 39 H 11.225588 12.293812 12.617262 11.950066 10.885599 40 H 10.014381 10.777416 10.627395 9.717500 8.901149 41 H 7.585238 8.422167 8.362911 7.474976 6.550958 42 H 4.046473 4.992876 5.079382 4.178133 2.941655 43 H 4.386144 5.611491 6.094754 5.468278 4.176148 21 22 23 24 25 21 C 0.000000 22 C 1.380619 0.000000 23 C 3.788680 2.423239 0.000000 24 C 3.522596 2.221969 1.406771 0.000000 25 C 4.800167 3.603182 2.553714 1.469149 0.000000 26 C 6.013136 4.724202 3.018468 2.505680 1.401998 27 C 7.213306 5.983378 4.403293 3.775039 2.421545 28 C 7.409036 6.328166 5.213489 4.260475 2.791549 29 C 6.471017 5.550223 4.969078 3.755035 2.422177 30 C 5.104808 4.165845 3.793880 2.476228 1.402959 31 C 8.789105 7.742402 6.617776 5.690244 4.221341 32 H 6.511617 7.732513 9.797384 9.934570 11.270790 33 H 4.621670 5.254642 6.607937 7.212891 8.660997 34 H 3.903906 4.658887 6.335560 6.675815 8.053743 35 H 6.079505 7.201920 9.348850 9.103124 10.173504 36 H 1.084743 2.090392 4.457533 3.863307 4.920839 37 H 4.837656 3.487899 1.082328 2.239362 2.937006 38 H 6.191862 4.836062 2.714301 2.745120 2.168270 39 H 8.147720 6.872456 5.059659 4.653191 3.406548 40 H 6.957851 6.196333 5.915810 4.625103 3.407851 41 H 4.479822 3.780382 4.068045 2.667096 2.151028 42 H 2.682827 3.841716 6.012741 5.829184 7.021766 43 H 2.805799 3.479864 5.156551 5.360046 6.679105 26 27 28 29 30 26 C 0.000000 27 C 1.386802 0.000000 28 C 2.410245 1.401775 0.000000 29 C 2.795800 2.433036 1.402702 0.000000 30 C 2.421344 2.794468 2.409317 1.385604 0.000000 31 C 3.716301 2.449678 1.429793 2.451274 3.715935 32 H 12.405904 13.652449 13.865900 12.867278 11.541630 33 H 9.503600 10.859787 11.425139 10.743591 9.372358 34 H 9.078227 10.364029 10.728095 9.885108 8.531126 35 H 11.452039 12.500479 12.404451 11.240430 10.069502 36 H 6.242276 7.316100 7.307450 6.222601 4.923588 37 H 2.881554 4.213320 5.257300 5.298237 4.310144 38 H 1.084846 2.131308 3.386646 3.880514 3.411963 39 H 2.149911 1.084814 2.159269 3.414732 3.879255 40 H 3.880772 3.414570 2.159957 1.084999 2.149884 41 H 3.400398 3.878987 3.396787 2.147268 1.084594 42 H 8.190352 9.345626 9.484485 8.501936 7.218819 43 H 7.643823 8.904879 9.302000 8.534698 7.212404 31 32 33 34 35 31 C 0.000000 32 H 15.222330 0.000000 33 H 12.845523 4.165335 0.000000 34 H 12.118546 4.939840 3.523404 0.000000 35 H 13.627883 5.502362 6.989848 4.268988 0.000000 36 H 8.624903 6.677332 5.405907 4.532512 5.892980 37 H 6.588508 10.652834 7.228794 7.093364 10.289290 38 H 4.578933 12.407969 9.222315 9.000915 11.732058 39 H 2.671627 14.538341 11.573934 11.188911 13.485851 40 H 2.673426 13.210845 11.381595 10.393307 11.352876 41 H 4.595483 10.795257 8.950869 7.958700 9.174086 42 H 10.808246 4.594250 3.830771 4.507963 6.112941 43 H 10.678700 5.155674 2.775426 4.419978 7.171570 36 37 38 39 40 36 H 0.000000 37 H 5.537314 0.000000 38 H 6.592256 2.216567 0.000000 39 H 8.315525 4.659289 2.455670 0.000000 40 H 6.553337 6.323552 4.965444 4.308537 0.000000 41 H 4.122293 4.794167 4.305764 4.963790 2.482382 42 H 2.687551 6.983869 8.335548 10.261018 8.868866 43 H 3.384887 5.977131 7.565007 9.704399 9.098221 41 42 43 41 H 0.000000 42 H 6.519466 0.000000 43 H 6.742734 1.784381 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3401751 0.0577694 0.0549409 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.1072910747 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2815.0625289713 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.00D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-19779.chk" B after Tr= -0.000071 0.000040 -0.000021 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= 36582192. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 745. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2147 451. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3008. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1932 47. Error on total polarization charges = 0.01016 SCF Done: E(RAPFD) = -1753.59186300 A.U. after 5 cycles NFock= 5 Conv=0.77D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000599 -0.000000129 -0.000000214 2 9 0.000000044 0.000001379 -0.000000043 3 9 0.000000735 0.000000022 0.000000282 4 8 -0.000000382 0.000000090 -0.000000184 5 1 -0.000000465 0.000000393 -0.000000270 6 7 -0.000000250 0.000000054 -0.000000229 7 7 0.000000273 -0.000000124 0.000000120 8 7 -0.000000004 -0.000000204 -0.000000005 9 7 0.000000067 -0.000000191 -0.000000014 10 7 0.000000264 -0.000000704 0.000000184 11 6 0.000000067 0.000000049 0.000000024 12 6 -0.000000347 -0.000000057 -0.000000138 13 6 -0.000000043 -0.000000325 0.000000062 14 6 -0.000000114 0.000000212 -0.000000068 15 6 0.000000224 0.000000294 0.000000085 16 6 0.000000082 0.000000811 -0.000000032 17 6 0.000000183 0.000001117 -0.000000043 18 6 0.000000623 0.000000979 0.000000205 19 6 0.000000735 0.000000810 0.000000323 20 6 0.000000470 0.000000497 0.000000459 21 6 0.000000087 -0.000000081 -0.000000005 22 6 -0.000000185 -0.000000077 -0.000000071 23 6 -0.000000595 -0.000000244 -0.000000404 24 6 -0.000000265 -0.000000323 0.000000034 25 6 -0.000000153 -0.000000340 -0.000000094 26 6 -0.000000381 -0.000000477 -0.000000195 27 6 -0.000000328 -0.000000541 -0.000000111 28 6 0.000000080 -0.000000554 0.000000066 29 6 0.000000320 -0.000000409 0.000000237 30 6 0.000000206 -0.000000346 0.000000122 31 6 0.000000142 -0.000000641 0.000000114 32 1 0.000000231 0.000000122 0.000000107 33 1 -0.000000585 -0.000000126 -0.000000304 34 1 -0.000000289 0.000000765 -0.000000214 35 1 0.000000703 0.000001343 0.000000310 36 1 0.000000342 -0.000000038 0.000000198 37 1 -0.000000819 -0.000000261 -0.000000448 38 1 -0.000000699 -0.000000557 -0.000000327 39 1 -0.000000499 -0.000000695 -0.000000223 40 1 0.000000583 -0.000000375 0.000000336 41 1 0.000000407 -0.000000211 0.000000233 42 1 0.000000276 -0.000000388 0.000000185 43 1 -0.000000140 -0.000000521 -0.000000048 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001379 RMS 0.000000405 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000098 RMS 0.000000028 Search for a local minimum. Step number 34 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 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= -1.14D-11 DEPred=-6.36D-12 R= 1.79D+00 Trust test= 1.79D+00 RLast= 1.64D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 0 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00035 0.00319 0.00543 0.00661 0.01090 Eigenvalues --- 0.01250 0.01435 0.01566 0.01593 0.01795 Eigenvalues --- 0.01829 0.01852 0.01914 0.02015 0.02061 Eigenvalues --- 0.02066 0.02099 0.02123 0.02128 0.02164 Eigenvalues --- 0.02167 0.02182 0.02195 0.02200 0.02254 Eigenvalues --- 0.02296 0.02346 0.02421 0.02450 0.02484 Eigenvalues --- 0.02570 0.03887 0.04438 0.05389 0.05502 Eigenvalues --- 0.05687 0.06437 0.06566 0.07139 0.07383 Eigenvalues --- 0.07805 0.08454 0.09222 0.11765 0.12826 Eigenvalues --- 0.15191 0.15586 0.15832 0.15864 0.15962 Eigenvalues --- 0.16000 0.16003 0.16005 0.16023 0.16085 Eigenvalues --- 0.16134 0.16635 0.18992 0.21122 0.22010 Eigenvalues --- 0.22956 0.23065 0.23422 0.23763 0.23901 Eigenvalues --- 0.24075 0.24633 0.24812 0.24834 0.24994 Eigenvalues --- 0.25112 0.25508 0.25743 0.25872 0.26247 Eigenvalues --- 0.27157 0.29732 0.32741 0.34028 0.34404 Eigenvalues --- 0.34739 0.34920 0.35040 0.35269 0.35290 Eigenvalues --- 0.35312 0.35385 0.35432 0.35604 0.35725 Eigenvalues --- 0.35905 0.36282 0.36328 0.37703 0.40182 Eigenvalues --- 0.40891 0.41158 0.41598 0.41696 0.42347 Eigenvalues --- 0.43564 0.43931 0.44617 0.44872 0.45429 Eigenvalues --- 0.45926 0.46468 0.46596 0.46936 0.48417 Eigenvalues --- 0.48642 0.51430 0.51815 0.52315 0.53142 Eigenvalues --- 0.53541 0.54130 0.55316 0.56264 0.57978 Eigenvalues --- 0.59914 0.67437 1.26308 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 30 29 28 27 26 25 RFO step: Lambda=-1.28879312D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.36047 0.63953 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003237 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35873 0.00000 -0.00000 0.00000 -0.00000 3.35873 R2 3.18053 -0.00000 -0.00000 -0.00000 -0.00000 3.18053 R3 2.55283 -0.00000 -0.00000 -0.00000 -0.00000 2.55283 R4 2.60157 -0.00000 -0.00000 -0.00000 -0.00000 2.60157 R5 1.82761 0.00000 -0.00000 0.00000 -0.00000 1.82761 R6 2.66579 0.00000 0.00000 0.00000 0.00000 2.66579 R7 2.56887 -0.00000 -0.00000 0.00000 -0.00000 2.56887 R8 2.49573 0.00000 0.00000 0.00000 0.00000 2.49573 R9 2.55401 0.00000 0.00000 0.00000 0.00000 2.55401 R10 2.49502 0.00000 -0.00000 -0.00000 -0.00000 2.49502 R11 2.54382 -0.00000 -0.00000 -0.00000 -0.00000 2.54382 R12 2.71912 0.00000 0.00000 0.00000 0.00000 2.71912 R13 2.53811 0.00000 -0.00000 -0.00000 -0.00000 2.53811 R14 2.52570 0.00000 0.00000 0.00000 0.00000 2.52570 R15 2.19766 -0.00000 0.00000 -0.00000 -0.00000 2.19766 R16 2.04383 0.00000 0.00000 0.00000 0.00000 2.04383 R17 2.04018 -0.00000 -0.00000 -0.00000 -0.00000 2.04018 R18 2.92954 0.00000 0.00000 0.00000 0.00000 2.92954 R19 2.05532 0.00000 0.00000 0.00000 0.00000 2.05532 R20 2.06432 0.00000 0.00000 0.00000 0.00000 2.06432 R21 2.94746 -0.00000 -0.00000 -0.00000 -0.00000 2.94746 R22 2.79071 0.00000 -0.00000 -0.00000 -0.00000 2.79071 R23 2.64003 -0.00000 -0.00000 -0.00000 -0.00000 2.64003 R24 2.63683 0.00000 0.00000 0.00000 0.00000 2.63683 R25 2.62386 0.00000 0.00000 0.00000 0.00000 2.62386 R26 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 R27 2.64112 -0.00000 -0.00000 -0.00000 -0.00000 2.64112 R28 2.61929 0.00000 0.00000 0.00000 0.00000 2.61929 R29 2.06126 0.00000 0.00000 0.00000 0.00000 2.06126 R30 2.58920 0.00000 0.00000 -0.00000 0.00000 2.58920 R31 2.60899 0.00000 0.00000 0.00000 0.00000 2.60899 R32 2.04987 0.00000 0.00000 0.00000 0.00000 2.04987 R33 2.65841 -0.00000 0.00000 -0.00000 0.00000 2.65841 R34 2.04530 -0.00000 -0.00000 -0.00000 -0.00000 2.04530 R35 2.77629 -0.00000 0.00000 -0.00000 0.00000 2.77629 R36 2.64939 -0.00000 0.00000 0.00000 0.00000 2.64939 R37 2.65121 -0.00000 0.00000 -0.00000 0.00000 2.65121 R38 2.62068 0.00000 -0.00000 0.00000 -0.00000 2.62068 R39 2.05006 0.00000 -0.00000 0.00000 -0.00000 2.05006 R40 2.64897 -0.00000 -0.00000 -0.00000 -0.00000 2.64897 R41 2.05000 0.00000 -0.00000 0.00000 -0.00000 2.05000 R42 2.65072 -0.00000 -0.00000 -0.00000 -0.00000 2.65072 R43 2.70192 -0.00000 -0.00000 0.00000 0.00000 2.70192 R44 2.61841 0.00000 -0.00000 0.00000 -0.00000 2.61841 R45 2.05035 0.00000 -0.00000 0.00000 -0.00000 2.05035 R46 2.04959 0.00000 -0.00000 0.00000 -0.00000 2.04959 A1 1.55080 0.00000 0.00000 -0.00000 0.00000 1.55080 A2 1.90320 -0.00000 0.00000 -0.00000 -0.00000 1.90320 A3 1.78726 -0.00000 -0.00000 -0.00000 -0.00000 1.78726 A4 1.78478 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000198 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-1.221984D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.179895 5.338939 7.760169 2 9 0 -0.061042 7.397878 1.226795 3 9 0 2.934715 10.140175 4.857467 4 8 0 2.661479 5.911315 5.074924 5 1 0 1.713628 5.731437 5.007336 6 7 0 4.870037 6.188632 1.586735 7 7 0 4.825228 8.208541 2.605710 8 7 0 4.671882 7.215135 3.509177 9 7 0 1.846646 7.719291 8.777371 10 7 0 -0.025812 9.143479 16.002366 11 6 0 4.943380 7.541230 1.472598 12 6 0 4.690187 6.022825 2.884567 13 6 0 4.371247 7.507040 4.885706 14 6 0 2.860152 7.304908 5.166781 15 6 0 2.030701 8.087292 4.102526 16 6 0 1.298412 7.379709 3.146070 17 6 0 0.639460 8.090043 2.151532 18 6 0 0.644373 9.487197 2.115840 19 6 0 1.402437 10.183579 3.044053 20 6 0 2.091598 9.477118 3.994457 21 6 0 2.493524 7.835871 6.495139 22 6 0 2.160699 7.110815 7.621918 23 6 0 1.773960 5.495166 9.386060 24 6 0 1.637726 6.843125 9.764811 25 6 0 1.283022 7.313429 11.110693 26 6 0 1.204639 6.432245 12.198337 27 6 0 0.867093 6.898775 13.459936 28 6 0 0.604316 8.262999 13.646521 29 6 0 0.682406 9.154110 12.566061 30 6 0 1.020304 8.677112 11.309799 31 6 0 0.256854 8.748328 14.945764 32 1 0 5.096232 8.049271 0.530113 33 1 0 4.570261 5.088899 3.412744 34 1 0 1.273180 6.296691 3.121390 35 1 0 0.015165 9.983944 1.376164 36 1 0 2.489331 8.913801 6.616444 37 1 0 1.638041 4.616490 10.003222 38 1 0 1.415234 5.375339 12.073879 39 1 0 0.808960 6.215302 14.300357 40 1 0 0.477575 10.208794 12.717419 41 1 0 1.083295 9.355899 10.466221 42 1 0 4.660305 8.537873 5.077461 43 1 0 4.934276 6.835956 5.538367 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.207357 0.000000 3 F 5.661033 5.447616 0.000000 4 O 2.787486 4.942679 4.243253 0.000000 5 H 2.819494 4.496551 4.577169 0.967132 0.000000 6 N 6.787498 5.089928 5.482504 4.137885 4.676799 7 N 6.465357 5.141421 3.517905 4.007003 4.646063 8 N 5.272670 5.257683 3.659439 2.862382 3.632782 9 N 2.609949 7.794471 4.733944 4.200101 4.264085 10 N 9.342028 14.878368 11.574407 11.708006 11.642953 11 C 7.212523 5.012505 4.716629 4.565134 5.118693 12 C 5.526370 5.216622 4.891481 2.987600 3.667554 13 C 4.214882 5.748454 2.999636 2.346370 3.198515 14 C 3.324672 4.905660 2.853064 1.410677 1.953394 15 C 4.577560 3.622224 2.366750 2.465423 2.543475 16 C 5.121686 2.352033 3.636831 2.781116 2.520618 17 C 6.434153 1.350900 4.097965 4.169128 3.856485 18 C 7.171076 2.377659 3.631606 5.060812 4.858990 19 C 6.805640 3.633775 2.374496 4.895085 4.875744 20 C 5.595794 4.076401 1.376691 3.769234 3.898578 21 C 2.816617 5.871379 2.861195 2.397735 2.692663 22 C 1.777366 6.776145 4.173525 2.859504 2.989749 23 C 1.683066 8.576779 6.590266 4.421173 4.385509 24 C 2.564198 8.723031 6.052664 4.889926 4.886223 25 C 3.991116 9.975223 7.058429 6.347959 6.319738 26 C 4.673733 11.086438 8.404182 7.289497 7.242975 27 C 6.053419 12.278448 9.422538 8.631531 8.574716 28 C 6.758825 12.467587 9.284504 9.123300 9.070551 29 C 6.316218 11.498522 8.091208 8.399380 8.361365 30 C 5.008785 10.221189 6.887532 7.015465 6.991333 31 C 8.182592 13.788941 10.530049 10.548192 10.487906 32 H 8.253765 5.244726 5.269727 5.581593 6.071234 33 H 4.967541 5.617715 5.502510 2.661326 3.334055 34 H 4.822623 2.565590 4.532883 2.427381 2.017498 35 H 8.186431 2.591497 4.546169 6.104925 5.844143 36 H 3.766099 6.152295 2.190059 3.379474 3.649436 37 H 2.418020 9.362086 7.659716 5.197318 5.119345 38 H 4.381110 11.132353 8.780039 7.129219 7.081799 39 H 6.739550 13.155736 10.444694 9.414502 9.349481 40 H 7.154559 11.841697 8.235356 9.035789 9.001107 41 H 4.966006 9.513692 5.958268 6.589530 6.582816 42 H 4.856186 6.198252 2.365043 3.300624 4.069877 43 H 3.842405 6.622583 3.921700 2.497068 3.445943 6 7 8 9 10 6 N 0.000000 7 N 2.262819 0.000000 8 N 2.188323 1.351526 0.000000 9 N 7.949155 6.870278 5.999167 0.000000 10 N 15.508413 14.278553 13.485793 7.598352 0.000000 11 C 1.359385 1.320306 2.080313 7.936069 15.439373 12 C 1.320684 2.207566 1.346134 6.759354 14.284809 13 C 3.587507 2.428288 1.438896 4.643675 12.066159 14 C 4.254696 3.352187 2.457250 3.772966 11.363056 15 C 4.242163 3.172466 2.844039 4.692918 12.122333 16 C 4.075131 3.662974 3.396944 5.668107 13.044110 17 C 4.672487 4.212003 4.343857 6.745109 13.906758 18 C 5.386716 4.399373 4.829542 6.996210 13.906937 19 C 5.487041 3.975980 4.440413 6.256275 13.078210 20 C 4.932646 3.318229 3.465535 5.101590 12.197730 21 C 5.696809 4.550096 3.747869 2.375001 9.921908 22 C 6.679399 5.785072 4.819913 1.343110 8.896317 23 C 8.419980 7.914909 6.774511 2.307058 7.766908 24 C 8.818000 7.954700 6.962575 1.336544 6.853180 25 C 10.239025 9.256521 8.323286 2.434499 5.384291 26 C 11.229452 10.405881 9.388088 3.711019 4.830676 27 C 12.549932 11.627405 10.658054 4.853781 3.507125 28 C 12.959082 11.820261 10.973097 5.054465 2.592742 29 C 12.119238 10.828927 10.084776 4.215250 3.508544 30 C 10.749463 9.510949 8.736195 2.830804 4.830326 31 C 14.363049 13.169599 12.354703 6.452552 1.162949 32 H 2.151649 2.099265 3.122608 8.870511 16.334725 33 H 2.152577 3.232410 2.130846 6.566297 14.002217 34 H 3.912061 4.066711 3.541905 5.860271 13.255607 35 H 6.165915 5.272622 5.822462 7.953669 14.650387 36 H 6.196151 4.694655 4.159820 2.551374 9.719786 37 H 9.151758 8.819533 7.624288 3.342693 7.697517 38 H 11.071463 10.454726 9.345840 4.067823 5.631030 39 H 13.346507 12.524702 11.505277 5.817400 3.488251 40 H 12.623294 11.187035 10.552058 4.857567 3.489867 41 H 10.159540 8.781008 8.115496 2.472530 5.650146 42 H 4.212848 2.499041 2.051654 4.719756 11.902941 43 H 4.004817 3.239808 2.080923 4.561237 11.807726 11 12 13 14 15 11 C 0.000000 12 C 2.088856 0.000000 13 C 3.460898 2.511807 0.000000 14 C 4.247667 3.193942 1.550248 0.000000 15 C 3.962121 3.580267 2.535393 1.559728 0.000000 16 C 4.014024 3.662465 3.533392 2.554975 1.397043 17 C 4.391568 4.606421 4.662814 3.826178 2.396234 18 C 4.762562 5.381581 5.048046 4.356639 2.797957 19 C 4.689323 5.305337 4.401066 3.862338 2.430946 20 C 4.270843 4.462809 3.142027 2.585250 1.395351 21 C 5.595938 4.598770 2.494844 1.476778 2.449901 22 C 6.763336 5.479464 3.539827 2.560197 3.654658 23 C 8.766669 7.145083 5.571959 4.717764 5.890735 24 C 8.954077 7.571536 5.631925 4.780109 5.810666 25 C 10.312274 8.996865 6.951625 6.149594 7.090295 26 C 11.412691 9.953039 8.040968 7.276334 8.304439 27 C 12.677743 11.279263 9.282592 8.538950 9.504088 28 C 12.944220 11.727420 9.566249 8.826819 9.651595 29 C 11.992590 10.936114 8.678032 7.931675 8.636401 30 C 10.651351 9.565449 7.339404 6.557793 7.301614 31 C 14.315964 13.136030 10.939552 10.221993 11.007239 32 H 1.081548 3.132860 4.448686 5.201232 4.707554 33 H 3.149177 1.079616 2.838420 3.303303 3.989426 34 H 4.211622 3.436134 3.765073 2.778237 2.177778 35 H 5.501222 6.310433 6.117793 5.444260 3.884936 36 H 5.862206 5.208494 2.918225 2.197173 2.685747 37 H 9.604734 7.872015 6.481872 5.666772 6.857030 38 H 11.380952 9.776912 8.059280 7.315670 8.442508 39 H 13.542634 12.059073 10.148602 9.424269 10.439959 40 H 12.389726 11.487098 9.154009 8.433348 9.007183 41 H 9.953820 9.033301 6.735803 5.953809 6.557709 42 H 3.750795 3.336936 1.087630 2.183743 2.840482 43 H 4.126497 2.786291 1.092393 2.158699 3.472496 16 17 18 19 20 16 C 0.000000 17 C 1.388488 0.000000 18 C 2.435292 1.397618 0.000000 19 C 2.807653 2.400337 1.386069 0.000000 20 C 2.397505 2.725629 2.371448 1.370145 0.000000 21 C 3.585058 4.729596 5.032345 4.314186 3.018053 22 C 4.566077 5.761786 6.185737 5.565401 4.331586 23 C 6.535681 7.769097 8.370686 7.895587 6.710158 24 C 6.649119 7.779033 8.153810 7.508833 6.359316 25 C 7.964914 9.015756 9.275803 8.562868 7.481721 26 C 9.102198 10.198333 10.550041 9.895077 8.795543 27 C 10.334078 11.373256 11.637786 10.934677 9.886484 28 C 10.560371 11.496344 11.595554 10.804534 9.841160 29 C 9.605425 10.468834 10.455597 9.604524 8.692672 30 C 8.270857 9.184963 9.237231 8.410590 7.436525 31 C 11.924376 12.816868 12.857024 12.042552 11.127828 32 H 4.659933 4.742729 4.939757 4.951695 4.802942 33 H 4.002988 5.103794 6.036520 6.010557 5.073325 34 H 1.083593 2.135026 3.403800 3.889805 3.398113 35 H 3.400196 2.139580 1.090771 2.178584 3.379927 36 H 3.976835 4.902656 4.897763 3.944065 2.711149 37 H 7.400761 8.643597 9.323195 8.915044 7.741878 38 H 9.150788 10.316220 10.801118 10.230205 9.086204 39 H 11.225575 12.293792 12.617244 11.950055 10.885595 40 H 10.014400 10.777443 10.627417 9.717511 8.901150 41 H 7.585263 8.422198 8.362939 7.474990 6.550961 42 H 4.046472 4.992875 5.079382 4.178134 2.941655 43 H 4.386144 5.611491 6.094755 5.468278 4.176148 21 22 23 24 25 21 C 0.000000 22 C 1.380619 0.000000 23 C 3.788680 2.423239 0.000000 24 C 3.522597 2.221969 1.406771 0.000000 25 C 4.800167 3.603182 2.553715 1.469149 0.000000 26 C 6.013140 4.724205 3.018467 2.505681 1.401998 27 C 7.213310 5.983380 4.403293 3.775040 2.421545 28 C 7.409036 6.328167 5.213491 4.260475 2.791549 29 C 6.471013 5.550221 4.969081 3.755035 2.422177 30 C 5.104803 4.165843 3.793883 2.476228 1.402959 31 C 8.789104 7.742403 6.617778 5.690245 4.221342 32 H 6.511617 7.732513 9.797385 9.934571 11.270790 33 H 4.621671 5.254643 6.607939 7.212892 8.660998 34 H 3.903907 4.658888 6.335559 6.675816 8.053745 35 H 6.079506 7.201919 9.348846 9.103123 10.173503 36 H 1.084743 2.090392 4.457533 3.863308 4.920838 37 H 4.837655 3.487899 1.082328 2.239363 2.937008 38 H 6.191871 4.836067 2.714298 2.745122 2.168271 39 H 8.147725 6.872458 5.059658 4.653192 3.406549 40 H 6.957844 6.196330 5.915814 4.625102 3.407851 41 H 4.479813 3.780378 4.068049 2.667096 2.151028 42 H 2.682826 3.841717 6.012744 5.829186 7.021766 43 H 2.805799 3.479865 5.156554 5.360048 6.679105 26 27 28 29 30 26 C 0.000000 27 C 1.386802 0.000000 28 C 2.410246 1.401775 0.000000 29 C 2.795800 2.433036 1.402702 0.000000 30 C 2.421344 2.794468 2.409317 1.385604 0.000000 31 C 3.716301 2.449678 1.429793 2.451274 3.715935 32 H 12.405914 13.652457 13.865899 12.867267 11.541620 33 H 9.503611 10.859796 11.425139 10.743582 9.372349 34 H 9.078217 10.364022 10.728099 9.885123 8.531142 35 H 11.452023 12.500464 12.404451 11.240446 10.069519 36 H 6.242282 7.316104 7.307449 6.222594 4.923580 37 H 2.881551 4.213320 5.257304 5.298244 4.310151 38 H 1.084846 2.131307 3.386646 3.880514 3.411963 39 H 2.149911 1.084814 2.159269 3.414732 3.879254 40 H 3.880772 3.414570 2.159957 1.084999 2.149883 41 H 3.400398 3.878987 3.396787 2.147268 1.084594 42 H 8.190371 9.345641 9.484482 8.501916 7.218797 43 H 7.643845 8.904896 9.301997 8.534677 7.212381 31 32 33 34 35 31 C 0.000000 32 H 15.222328 0.000000 33 H 12.845523 4.165335 0.000000 34 H 12.118550 4.939836 3.523406 0.000000 35 H 13.627884 5.502363 6.989851 4.268987 0.000000 36 H 8.624901 6.677332 5.405907 4.532514 5.892981 37 H 6.588512 10.652833 7.228795 7.093363 10.289287 38 H 4.578932 12.407989 9.222337 9.000895 11.732030 39 H 2.671627 14.538355 11.573948 11.188897 13.485827 40 H 2.673426 13.210827 11.381580 10.393329 11.352904 41 H 4.595483 10.795238 8.950852 7.958727 9.174120 42 H 10.808242 4.594250 3.830771 4.507962 6.112941 43 H 10.678697 5.155674 2.775426 4.419978 7.171570 36 37 38 39 40 36 H 0.000000 37 H 5.537314 0.000000 38 H 6.592268 2.216555 0.000000 39 H 8.315532 4.659286 2.455669 0.000000 40 H 6.553325 6.323561 4.965444 4.308537 0.000000 41 H 4.122277 4.794175 4.305764 4.963790 2.482382 42 H 2.687549 6.983871 8.335585 10.261044 8.868832 43 H 3.384885 5.977133 7.565049 9.704427 9.098186 41 42 43 41 H 0.000000 42 H 6.519425 0.000000 43 H 6.742692 1.784381 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3401750 0.0577694 0.0549409 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.1072472988 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2815.0624852154 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.00D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-19779.chk" B after Tr= 0.000045 -0.000026 0.000014 Rot= 1.000000 0.000000 -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= 36582192. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1272. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2888 229. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2141. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 3319 2662. Error on total polarization charges = 0.01016 SCF Done: E(RAPFD) = -1753.59186300 A.U. after 5 cycles NFock= 5 Conv=0.52D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000601 -0.000000132 -0.000000331 2 9 0.000000057 0.000001391 -0.000000057 3 9 0.000000697 0.000000082 0.000000368 4 8 -0.000000400 0.000000126 -0.000000230 5 1 -0.000000458 0.000000387 -0.000000268 6 7 -0.000000274 0.000000044 -0.000000155 7 7 0.000000247 -0.000000085 0.000000138 8 7 -0.000000038 -0.000000186 -0.000000009 9 7 0.000000003 -0.000000189 0.000000007 10 7 0.000000243 -0.000000711 0.000000176 11 6 0.000000081 0.000000036 0.000000045 12 6 -0.000000345 -0.000000089 -0.000000174 13 6 0.000000018 -0.000000302 0.000000029 14 6 -0.000000040 0.000000052 -0.000000022 15 6 0.000000175 0.000000437 0.000000060 16 6 0.000000002 0.000000758 -0.000000057 17 6 0.000000217 0.000001063 0.000000046 18 6 0.000000585 0.000001067 0.000000245 19 6 0.000000752 0.000000719 0.000000356 20 6 0.000000548 0.000000455 0.000000260 21 6 0.000000074 -0.000000030 0.000000038 22 6 -0.000000141 -0.000000086 -0.000000050 23 6 -0.000000597 -0.000000245 -0.000000296 24 6 -0.000000241 -0.000000255 -0.000000118 25 6 -0.000000145 -0.000000359 -0.000000061 26 6 -0.000000391 -0.000000492 -0.000000166 27 6 -0.000000287 -0.000000580 -0.000000120 28 6 0.000000057 -0.000000546 0.000000059 29 6 0.000000302 -0.000000414 0.000000191 30 6 0.000000197 -0.000000316 0.000000136 31 6 0.000000163 -0.000000628 0.000000139 32 1 0.000000233 0.000000131 0.000000116 33 1 -0.000000593 -0.000000138 -0.000000310 34 1 -0.000000271 0.000000765 -0.000000197 35 1 0.000000723 0.000001344 0.000000297 36 1 0.000000352 -0.000000041 0.000000194 37 1 -0.000000832 -0.000000305 -0.000000423 38 1 -0.000000665 -0.000000534 -0.000000325 39 1 -0.000000484 -0.000000685 -0.000000217 40 1 0.000000576 -0.000000378 0.000000338 41 1 0.000000393 -0.000000220 0.000000228 42 1 0.000000275 -0.000000387 0.000000177 43 1 -0.000000171 -0.000000525 -0.000000057 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001391 RMS 0.000000402 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000042 RMS 0.000000009 Search for a local minimum. Step number 35 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 35 DE= 1.36D-12 DEPred=-1.22D-11 R=-1.12D-01 Trust test=-1.12D-01 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 0 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00040 0.00324 0.00542 0.00647 0.01088 Eigenvalues --- 0.01244 0.01436 0.01564 0.01569 0.01795 Eigenvalues --- 0.01829 0.01855 0.01904 0.02012 0.02054 Eigenvalues --- 0.02063 0.02094 0.02123 0.02128 0.02164 Eigenvalues --- 0.02167 0.02181 0.02195 0.02200 0.02243 Eigenvalues --- 0.02287 0.02348 0.02421 0.02451 0.02482 Eigenvalues --- 0.02570 0.03881 0.04441 0.05393 0.05489 Eigenvalues --- 0.05663 0.06404 0.06550 0.07135 0.07362 Eigenvalues --- 0.07757 0.08454 0.09195 0.11727 0.12851 Eigenvalues --- 0.15222 0.15583 0.15802 0.15876 0.15961 Eigenvalues --- 0.16000 0.16004 0.16005 0.16025 0.16086 Eigenvalues --- 0.16131 0.16616 0.18891 0.20983 0.22010 Eigenvalues --- 0.22927 0.23051 0.23400 0.23762 0.23910 Eigenvalues --- 0.24075 0.24637 0.24822 0.24830 0.24996 Eigenvalues --- 0.25117 0.25524 0.25733 0.25875 0.26206 Eigenvalues --- 0.27196 0.29717 0.32727 0.34017 0.34395 Eigenvalues --- 0.34856 0.34936 0.35024 0.35272 0.35289 Eigenvalues --- 0.35312 0.35386 0.35440 0.35607 0.35727 Eigenvalues --- 0.35901 0.36324 0.36387 0.37566 0.40262 Eigenvalues --- 0.40908 0.41118 0.41577 0.41793 0.42347 Eigenvalues --- 0.43578 0.44012 0.44624 0.44833 0.45429 Eigenvalues --- 0.45927 0.46475 0.46595 0.46947 0.48371 Eigenvalues --- 0.48649 0.51452 0.51912 0.52367 0.53158 Eigenvalues --- 0.53525 0.54081 0.55338 0.56272 0.58061 Eigenvalues --- 0.59919 0.67619 1.26335 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 35 34 33 32 31 30 29 28 27 26 RFO step: Lambda=-2.60553980D-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: 0.61959 0.38041 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001229 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35873 0.00000 0.00000 0.00000 0.00000 3.35873 R2 3.18053 0.00000 0.00000 -0.00000 0.00000 3.18053 R3 2.55283 -0.00000 0.00000 -0.00000 -0.00000 2.55283 R4 2.60157 -0.00000 0.00000 -0.00000 0.00000 2.60157 R5 1.82761 0.00000 0.00000 0.00000 0.00000 1.82761 R6 2.66579 0.00000 -0.00000 0.00000 0.00000 2.66579 R7 2.56887 -0.00000 0.00000 -0.00000 -0.00000 2.56887 R8 2.49573 0.00000 -0.00000 0.00000 0.00000 2.49573 R9 2.55401 0.00000 -0.00000 0.00000 0.00000 2.55401 R10 2.49502 0.00000 0.00000 -0.00000 -0.00000 2.49502 R11 2.54382 -0.00000 0.00000 -0.00000 -0.00000 2.54382 R12 2.71912 -0.00000 -0.00000 0.00000 0.00000 2.71912 R13 2.53811 -0.00000 0.00000 0.00000 0.00000 2.53811 R14 2.52570 -0.00000 -0.00000 0.00000 -0.00000 2.52570 R15 2.19766 -0.00000 0.00000 -0.00000 -0.00000 2.19766 R16 2.04383 -0.00000 -0.00000 0.00000 0.00000 2.04383 R17 2.04018 0.00000 0.00000 -0.00000 -0.00000 2.04018 R18 2.92954 -0.00000 -0.00000 0.00000 0.00000 2.92954 R19 2.05532 0.00000 -0.00000 0.00000 0.00000 2.05532 R20 2.06432 -0.00000 -0.00000 0.00000 0.00000 2.06432 R21 2.94746 0.00000 0.00000 -0.00000 -0.00000 2.94746 R22 2.79071 0.00000 0.00000 -0.00000 0.00000 2.79071 R23 2.64003 0.00000 0.00000 -0.00000 -0.00000 2.64003 R24 2.63683 0.00000 -0.00000 0.00000 -0.00000 2.63683 R25 2.62386 -0.00000 -0.00000 0.00000 -0.00000 2.62386 R26 2.04769 0.00000 -0.00000 0.00000 -0.00000 2.04769 R27 2.64112 -0.00000 0.00000 -0.00000 -0.00000 2.64112 R28 2.61929 -0.00000 -0.00000 0.00000 -0.00000 2.61929 R29 2.06126 0.00000 -0.00000 0.00000 0.00000 2.06126 R30 2.58920 -0.00000 -0.00000 -0.00000 -0.00000 2.58920 R31 2.60899 0.00000 -0.00000 0.00000 -0.00000 2.60899 R32 2.04987 0.00000 -0.00000 0.00000 -0.00000 2.04987 R33 2.65841 0.00000 -0.00000 0.00000 -0.00000 2.65841 R34 2.04530 0.00000 0.00000 -0.00000 0.00000 2.04530 R35 2.77629 0.00000 -0.00000 -0.00000 -0.00000 2.77629 R36 2.64939 0.00000 -0.00000 0.00000 -0.00000 2.64939 R37 2.65121 0.00000 -0.00000 -0.00000 -0.00000 2.65121 R38 2.62068 -0.00000 0.00000 0.00000 0.00000 2.62068 R39 2.05006 0.00000 0.00000 0.00000 0.00000 2.05006 R40 2.64897 -0.00000 0.00000 -0.00000 -0.00000 2.64897 R41 2.05000 -0.00000 0.00000 -0.00000 0.00000 2.05000 R42 2.65072 -0.00000 0.00000 -0.00000 0.00000 2.65072 R43 2.70192 0.00000 -0.00000 -0.00000 -0.00000 2.70192 R44 2.61841 -0.00000 0.00000 0.00000 0.00000 2.61841 R45 2.05035 -0.00000 0.00000 -0.00000 0.00000 2.05035 R46 2.04959 -0.00000 0.00000 0.00000 0.00000 2.04959 A1 1.55080 -0.00000 -0.00000 -0.00000 -0.00000 1.55080 A2 1.90320 -0.00000 0.00000 -0.00000 -0.00000 1.90320 A3 1.78726 -0.00000 0.00000 -0.00000 -0.00000 1.78726 A4 1.78478 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000075 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-2.973898D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.179890 5.338938 7.760168 2 9 0 -0.061040 7.397888 1.226794 3 9 0 2.934722 10.140174 4.857468 4 8 0 2.661473 5.911315 5.074923 5 1 0 1.713622 5.731440 5.007336 6 7 0 4.870032 6.188628 1.586734 7 7 0 4.825231 8.208536 2.605712 8 7 0 4.671881 7.215130 3.509177 9 7 0 1.846646 7.719291 8.777372 10 7 0 -0.025813 9.143477 16.002366 11 6 0 4.943381 7.541226 1.472598 12 6 0 4.690181 6.022821 2.884566 13 6 0 4.371246 7.507035 4.885707 14 6 0 2.860151 7.304907 5.166781 15 6 0 2.030703 8.087294 4.102526 16 6 0 1.298412 7.379714 3.146069 17 6 0 0.639463 8.090050 2.151531 18 6 0 0.644381 9.487204 2.115839 19 6 0 1.402445 10.183583 3.044053 20 6 0 2.091603 9.477120 3.994458 21 6 0 2.493524 7.835870 6.495139 22 6 0 2.160698 7.110815 7.621918 23 6 0 1.773956 5.495166 9.386060 24 6 0 1.637725 6.843126 9.764811 25 6 0 1.283022 7.313430 11.110693 26 6 0 1.204660 6.432249 12.198341 27 6 0 0.867114 6.898778 13.459941 28 6 0 0.604316 8.262998 13.646521 29 6 0 0.682384 9.154107 12.566057 30 6 0 1.020283 8.677109 11.309795 31 6 0 0.256853 8.748327 14.945765 32 1 0 5.096235 8.049268 0.530114 33 1 0 4.570251 5.088895 3.412742 34 1 0 1.273177 6.296696 3.121389 35 1 0 0.015175 9.983954 1.376163 36 1 0 2.489333 8.913801 6.616444 37 1 0 1.638035 4.616490 10.003221 38 1 0 1.415274 5.375346 12.073886 39 1 0 0.808998 6.215308 14.300365 40 1 0 0.477536 10.208788 12.717412 41 1 0 1.083258 9.355894 10.466213 42 1 0 4.660308 8.537866 5.077462 43 1 0 4.934273 6.835949 5.538368 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.207359 0.000000 3 F 5.661033 5.447616 0.000000 4 O 2.787486 4.942679 4.243253 0.000000 5 H 2.819495 4.496551 4.577169 0.967132 0.000000 6 N 6.787498 5.089926 5.482503 4.137886 4.676800 7 N 6.465357 5.141421 3.517905 4.007003 4.646064 8 N 5.272669 5.257682 3.659439 2.862383 3.632783 9 N 2.609949 7.794472 4.733944 4.200101 4.264085 10 N 9.342027 14.878370 11.574408 11.708006 11.642952 11 C 7.212523 5.012504 4.716628 4.565135 5.118694 12 C 5.526369 5.216620 4.891480 2.987600 3.667555 13 C 4.214880 5.748454 2.999636 2.346370 3.198515 14 C 3.324672 4.905660 2.853064 1.410677 1.953394 15 C 4.577561 3.622224 2.366750 2.465423 2.543476 16 C 5.121687 2.352033 3.636831 2.781116 2.520619 17 C 6.434155 1.350900 4.097965 4.169128 3.856485 18 C 7.171077 2.377659 3.631606 5.060812 4.858991 19 C 6.805641 3.633775 2.374496 4.895085 4.875745 20 C 5.595795 4.076401 1.376691 3.769234 3.898578 21 C 2.816617 5.871379 2.861195 2.397735 2.692663 22 C 1.777366 6.776146 4.173525 2.859504 2.989748 23 C 1.683066 8.576782 6.590266 4.421173 4.385509 24 C 2.564198 8.723033 6.052663 4.889926 4.886223 25 C 3.991116 9.975225 7.058429 6.347958 6.319737 26 C 4.673733 11.086447 8.404179 7.289496 7.242978 27 C 6.053419 12.278456 9.422536 8.631531 8.574718 28 C 6.758825 12.467588 9.284505 9.123300 9.070550 29 C 6.316217 11.498517 8.091211 8.399380 8.361362 30 C 5.008784 10.221183 6.887536 7.015465 6.991329 31 C 8.182591 13.788942 10.530050 10.548192 10.487905 32 H 8.253765 5.244725 5.269727 5.581594 6.071236 33 H 4.967541 5.617712 5.502509 2.661326 3.334055 34 H 4.822624 2.565590 4.532883 2.427381 2.017499 35 H 8.186433 2.591497 4.546169 6.104925 5.844143 36 H 3.766099 6.152294 2.190059 3.379473 3.649435 37 H 2.418021 9.362089 7.659716 5.197319 5.119346 38 H 4.381110 11.132367 8.780033 7.129219 7.081804 39 H 6.739550 13.155749 10.444691 9.414502 9.349485 40 H 7.154558 11.841686 8.235362 9.035789 9.001101 41 H 4.966006 9.513679 5.958275 6.589530 6.582809 42 H 4.856184 6.198252 2.365043 3.300624 4.069877 43 H 3.842403 6.622583 3.921700 2.497068 3.445943 6 7 8 9 10 6 N 0.000000 7 N 2.262819 0.000000 8 N 2.188323 1.351526 0.000000 9 N 7.949155 6.870278 5.999167 0.000000 10 N 15.508414 14.278554 13.485794 7.598352 0.000000 11 C 1.359385 1.320306 2.080313 7.936069 15.439373 12 C 1.320684 2.207566 1.346134 6.759354 14.284810 13 C 3.587507 2.428288 1.438896 4.643675 12.066159 14 C 4.254696 3.352187 2.457250 3.772966 11.363056 15 C 4.242162 3.172466 2.844039 4.692918 12.122334 16 C 4.075129 3.662975 3.396944 5.668108 13.044111 17 C 4.672485 4.212004 4.343856 6.745111 13.906759 18 C 5.386714 4.399373 4.829541 6.996211 13.906939 19 C 5.487040 3.975980 4.440413 6.256276 13.078212 20 C 4.932644 3.318229 3.465534 5.101591 12.197731 21 C 5.696809 4.550097 3.747869 2.375001 9.921909 22 C 6.679399 5.785072 4.819913 1.343110 8.896317 23 C 8.419980 7.914908 6.774511 2.307058 7.766908 24 C 8.817999 7.954699 6.962574 1.336544 6.853180 25 C 10.239025 9.256520 8.323285 2.434499 5.384291 26 C 11.229448 10.405876 9.388082 3.711018 4.830676 27 C 12.549928 11.627400 10.658050 4.853780 3.507125 28 C 12.959082 11.820261 10.973097 5.054465 2.592742 29 C 12.119241 10.828932 10.084780 4.215251 3.508544 30 C 10.749466 9.510954 8.736200 2.830805 4.830326 31 C 14.363049 13.169600 12.354704 6.452552 1.162949 32 H 2.151649 2.099265 3.122608 8.870511 16.334725 33 H 2.152577 3.232410 2.130846 6.566297 14.002217 34 H 3.912060 4.066711 3.541905 5.860272 13.255607 35 H 6.165913 5.272622 5.822461 7.953670 14.650389 36 H 6.196150 4.694656 4.159821 2.551374 9.719786 37 H 9.151758 8.819533 7.624287 3.342693 7.697515 38 H 11.071456 10.454716 9.345830 4.067821 5.631030 39 H 13.346502 12.524695 11.505270 5.817399 3.488251 40 H 12.623300 11.187043 10.552066 4.857569 3.489867 41 H 10.159547 8.781018 8.115506 2.472532 5.650146 42 H 4.212848 2.499041 2.051654 4.719755 11.902942 43 H 4.004817 3.239808 2.080923 4.561237 11.807727 11 12 13 14 15 11 C 0.000000 12 C 2.088856 0.000000 13 C 3.460898 2.511807 0.000000 14 C 4.247667 3.193941 1.550248 0.000000 15 C 3.962121 3.580266 2.535393 1.559728 0.000000 16 C 4.014023 3.662463 3.533392 2.554975 1.397043 17 C 4.391567 4.606419 4.662814 3.826178 2.396234 18 C 4.762561 5.381579 5.048045 4.356639 2.797957 19 C 4.689322 5.305336 4.401065 3.862338 2.430946 20 C 4.270842 4.462808 3.142027 2.585250 1.395351 21 C 5.595938 4.598770 2.494844 1.476778 2.449901 22 C 6.763336 5.479464 3.539826 2.560197 3.654659 23 C 8.766669 7.145083 5.571958 4.717764 5.890736 24 C 8.954077 7.571536 5.631924 4.780109 5.810667 25 C 10.312274 8.996865 6.951624 6.149594 7.090296 26 C 11.412686 9.953034 8.040961 7.276333 8.304441 27 C 12.677739 11.279259 9.282587 8.538948 9.504090 28 C 12.944220 11.727420 9.566249 8.826819 9.651595 29 C 11.992594 10.936117 8.678038 7.931677 8.636400 30 C 10.651355 9.565452 7.339410 6.557795 7.301613 31 C 14.315965 13.136031 10.939553 10.221993 11.007240 32 H 1.081548 3.132860 4.448686 5.201233 4.707554 33 H 3.149177 1.079616 2.838420 3.303302 3.989425 34 H 4.211622 3.436133 3.765072 2.778237 2.177778 35 H 5.501221 6.310431 6.117792 5.444260 3.884936 36 H 5.862206 5.208494 2.918226 2.197173 2.685747 37 H 9.604734 7.872015 6.481871 5.666772 6.857031 38 H 11.380943 9.776904 8.059268 7.315666 8.442511 39 H 13.542628 12.059067 10.148594 9.424267 10.439962 40 H 12.389733 11.487104 9.154018 8.433351 9.007181 41 H 9.953827 9.033308 6.735815 5.953812 6.557706 42 H 3.750795 3.336936 1.087630 2.183743 2.840482 43 H 4.126497 2.786292 1.092393 2.158699 3.472496 16 17 18 19 20 16 C 0.000000 17 C 1.388488 0.000000 18 C 2.435292 1.397618 0.000000 19 C 2.807653 2.400337 1.386069 0.000000 20 C 2.397505 2.725629 2.371448 1.370145 0.000000 21 C 3.585058 4.729596 5.032345 4.314186 3.018054 22 C 4.566078 5.761787 6.185737 5.565402 4.331587 23 C 6.535683 7.769099 8.370688 7.895589 6.710159 24 C 6.649121 7.779034 8.153812 7.508834 6.359316 25 C 7.964915 9.015758 9.275805 8.562869 7.481722 26 C 9.102204 10.198340 10.550048 9.895080 8.795545 27 C 10.334083 11.373262 11.637792 10.934681 9.886485 28 C 10.560372 11.496345 11.595556 10.804535 9.841161 29 C 9.605422 10.468831 10.455594 9.604523 8.692672 30 C 8.270853 9.184958 9.237228 8.410588 7.436525 31 C 11.924377 12.816869 12.857026 12.042553 11.127829 32 H 4.659933 4.742728 4.939756 4.951694 4.802942 33 H 4.002986 5.103791 6.036517 6.010556 5.073323 34 H 1.083593 2.135026 3.403800 3.889805 3.398112 35 H 3.400196 2.139580 1.090771 2.178584 3.379927 36 H 3.976835 4.902656 4.897763 3.944065 2.711149 37 H 7.400763 8.643599 9.323197 8.915046 7.741879 38 H 9.150796 10.316231 10.801127 10.230209 9.086205 39 H 11.225582 12.293802 12.617253 11.950060 10.885596 40 H 10.014395 10.777435 10.627411 9.717508 8.901150 41 H 7.585255 8.422189 8.362930 7.474986 6.550960 42 H 4.046472 4.992875 5.079382 4.178134 2.941656 43 H 4.386143 5.611490 6.094754 5.468278 4.176148 21 22 23 24 25 21 C 0.000000 22 C 1.380619 0.000000 23 C 3.788680 2.423239 0.000000 24 C 3.522597 2.221969 1.406771 0.000000 25 C 4.800167 3.603182 2.553715 1.469149 0.000000 26 C 6.013139 4.724204 3.018467 2.505680 1.401998 27 C 7.213308 5.983379 4.403293 3.775040 2.421545 28 C 7.409036 6.328166 5.213490 4.260475 2.791549 29 C 6.471014 5.550222 4.969080 3.755035 2.422177 30 C 5.104805 4.165844 3.793882 2.476228 1.402959 31 C 8.789104 7.742403 6.617777 5.690245 4.221342 32 H 6.511617 7.732513 9.797384 9.934570 11.270790 33 H 4.621670 5.254643 6.607938 7.212892 8.660998 34 H 3.903907 4.658889 6.335561 6.675817 8.053746 35 H 6.079506 7.201920 9.348849 9.103125 10.173505 36 H 1.084743 2.090392 4.457533 3.863307 4.920838 37 H 4.837655 3.487899 1.082328 2.239363 2.937007 38 H 6.191867 4.836065 2.714299 2.745121 2.168271 39 H 8.147724 6.872457 5.059658 4.653192 3.406549 40 H 6.957846 6.196331 5.915813 4.625103 3.407851 41 H 4.479817 3.780380 4.068048 2.667096 2.151028 42 H 2.682826 3.841716 6.012742 5.829184 7.021765 43 H 2.805799 3.479864 5.156552 5.360047 6.679104 26 27 28 29 30 26 C 0.000000 27 C 1.386802 0.000000 28 C 2.410246 1.401775 0.000000 29 C 2.795800 2.433036 1.402702 0.000000 30 C 2.421344 2.794468 2.409317 1.385604 0.000000 31 C 3.716301 2.449678 1.429793 2.451274 3.715935 32 H 12.405910 13.652454 13.865899 12.867271 11.541624 33 H 9.503607 10.859793 11.425139 10.743586 9.372353 34 H 9.078223 10.364026 10.728100 9.885120 8.531138 35 H 11.452031 12.500472 12.404453 11.240442 10.069514 36 H 6.242280 7.316103 7.307450 6.222596 4.923583 37 H 2.881552 4.213320 5.257302 5.298241 4.310148 38 H 1.084846 2.131307 3.386646 3.880514 3.411963 39 H 2.149911 1.084814 2.159269 3.414732 3.879254 40 H 3.880772 3.414570 2.159957 1.084999 2.149884 41 H 3.400398 3.878987 3.396787 2.147268 1.084594 42 H 8.190363 9.345634 9.484482 8.501923 7.218805 43 H 7.643836 8.904889 9.301997 8.534684 7.212389 31 32 33 34 35 31 C 0.000000 32 H 15.222328 0.000000 33 H 12.845523 4.165335 0.000000 34 H 12.118551 4.939836 3.523403 0.000000 35 H 13.627886 5.502362 6.989849 4.268988 0.000000 36 H 8.624902 6.677332 5.405907 4.532514 5.892981 37 H 6.588511 10.652834 7.228795 7.093365 10.289289 38 H 4.578933 12.407981 9.222329 9.000904 11.732042 39 H 2.671627 14.538349 11.573943 11.188905 13.485838 40 H 2.673426 13.210834 11.381586 10.393323 11.352896 41 H 4.595483 10.795245 8.950858 7.958719 9.174109 42 H 10.808243 4.594250 3.830771 4.507962 6.112941 43 H 10.678697 5.155674 2.775426 4.419977 7.171570 36 37 38 39 40 36 H 0.000000 37 H 5.537314 0.000000 38 H 6.592263 2.216560 0.000000 39 H 8.315529 4.659287 2.455670 0.000000 40 H 6.553329 6.323557 4.965444 4.308537 0.000000 41 H 4.122283 4.794172 4.305764 4.963790 2.482382 42 H 2.687550 6.983869 8.335570 10.261033 8.868844 43 H 3.384886 5.977131 7.565032 9.704415 9.098199 41 42 43 41 H 0.000000 42 H 6.519440 0.000000 43 H 6.742708 1.784381 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3401752 0.0577694 0.0549409 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.1072573531 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2815.0624952600 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.00D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-19779.chk" B after Tr= -0.000017 0.000010 -0.000005 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36582192. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1270. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2327 25. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1270. Iteration 1 A^-1*A deviation from orthogonality is 2.51D-15 for 2703 2478. Error on total polarization charges = 0.01016 SCF Done: E(RAPFD) = -1753.59186300 A.U. after 5 cycles NFock= 5 Conv=0.36D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000603 -0.000000126 -0.000000317 2 9 0.000000053 0.000001382 -0.000000067 3 9 0.000000719 0.000000108 0.000000399 4 8 -0.000000399 0.000000135 -0.000000229 5 1 -0.000000462 0.000000380 -0.000000268 6 7 -0.000000271 0.000000044 -0.000000145 7 7 0.000000237 -0.000000079 0.000000133 8 7 -0.000000031 -0.000000179 -0.000000017 9 7 -0.000000001 -0.000000179 -0.000000012 10 7 0.000000248 -0.000000713 0.000000167 11 6 0.000000083 0.000000032 0.000000052 12 6 -0.000000343 -0.000000101 -0.000000181 13 6 0.000000002 -0.000000293 0.000000039 14 6 -0.000000034 0.000000078 -0.000000041 15 6 0.000000177 0.000000388 0.000000070 16 6 0.000000018 0.000000756 -0.000000029 17 6 0.000000222 0.000001103 0.000000050 18 6 0.000000582 0.000001070 0.000000251 19 6 0.000000716 0.000000738 0.000000315 20 6 0.000000539 0.000000413 0.000000240 21 6 0.000000074 -0.000000035 0.000000035 22 6 -0.000000139 -0.000000084 -0.000000042 23 6 -0.000000592 -0.000000261 -0.000000300 24 6 -0.000000239 -0.000000263 -0.000000123 25 6 -0.000000150 -0.000000361 -0.000000049 26 6 -0.000000397 -0.000000498 -0.000000182 27 6 -0.000000294 -0.000000602 -0.000000127 28 6 0.000000052 -0.000000541 0.000000062 29 6 0.000000316 -0.000000401 0.000000185 30 6 0.000000213 -0.000000319 0.000000126 31 6 0.000000155 -0.000000617 0.000000168 32 1 0.000000234 0.000000132 0.000000117 33 1 -0.000000591 -0.000000138 -0.000000311 34 1 -0.000000270 0.000000770 -0.000000199 35 1 0.000000732 0.000001337 0.000000309 36 1 0.000000352 -0.000000044 0.000000196 37 1 -0.000000831 -0.000000298 -0.000000426 38 1 -0.000000675 -0.000000530 -0.000000325 39 1 -0.000000494 -0.000000689 -0.000000213 40 1 0.000000582 -0.000000373 0.000000341 41 1 0.000000401 -0.000000219 0.000000230 42 1 0.000000277 -0.000000395 0.000000174 43 1 -0.000000166 -0.000000530 -0.000000057 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001382 RMS 0.000000402 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000036 RMS 0.000000008 Search for a local minimum. Step number 36 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 36 DE= 1.36D-12 DEPred=-2.97D-12 R=-4.59D-01 Trust test=-4.59D-01 RLast= 4.00D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 0 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00055 0.00310 0.00542 0.00641 0.01077 Eigenvalues --- 0.01231 0.01433 0.01565 0.01584 0.01795 Eigenvalues --- 0.01829 0.01853 0.01907 0.02013 0.02057 Eigenvalues --- 0.02064 0.02095 0.02123 0.02128 0.02164 Eigenvalues --- 0.02167 0.02181 0.02195 0.02201 0.02254 Eigenvalues --- 0.02295 0.02343 0.02418 0.02451 0.02482 Eigenvalues --- 0.02572 0.03847 0.04461 0.05399 0.05504 Eigenvalues --- 0.05661 0.06433 0.06553 0.07162 0.07387 Eigenvalues --- 0.07781 0.08454 0.09219 0.11719 0.12815 Eigenvalues --- 0.15004 0.15587 0.15813 0.15860 0.15962 Eigenvalues --- 0.16000 0.16003 0.16005 0.16023 0.16081 Eigenvalues --- 0.16131 0.16629 0.18928 0.21084 0.22003 Eigenvalues --- 0.22942 0.23058 0.23397 0.23762 0.23900 Eigenvalues --- 0.24071 0.24628 0.24805 0.24830 0.24974 Eigenvalues --- 0.25092 0.25521 0.25599 0.25872 0.26144 Eigenvalues --- 0.27151 0.29714 0.32725 0.34033 0.34393 Eigenvalues --- 0.34659 0.34914 0.35038 0.35272 0.35289 Eigenvalues --- 0.35312 0.35386 0.35423 0.35602 0.35730 Eigenvalues --- 0.35903 0.36229 0.36330 0.37706 0.40146 Eigenvalues --- 0.40882 0.41125 0.41497 0.41687 0.42347 Eigenvalues --- 0.43577 0.43759 0.44613 0.44737 0.45415 Eigenvalues --- 0.45909 0.46436 0.46590 0.46932 0.48346 Eigenvalues --- 0.48674 0.51424 0.51896 0.52333 0.53001 Eigenvalues --- 0.53506 0.54069 0.55340 0.56254 0.57982 Eigenvalues --- 0.59908 0.67243 1.26277 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 36 35 34 33 32 31 30 29 28 27 RFO step: Lambda=-8.13739422D-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= 5.54447073D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002230 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35873 0.00000 0.00000 -0.00000 -0.00000 3.35873 R2 3.18053 -0.00000 0.00000 -0.00000 -0.00000 3.18053 R3 2.55283 -0.00000 0.00000 -0.00000 -0.00000 2.55283 R4 2.60157 0.00000 0.00000 0.00000 0.00000 2.60157 R5 1.82761 0.00000 0.00000 -0.00000 -0.00000 1.82761 R6 2.66579 -0.00000 0.00000 0.00000 0.00000 2.66579 R7 2.56887 -0.00000 0.00000 0.00000 0.00000 2.56887 R8 2.49573 -0.00000 0.00000 0.00000 0.00000 2.49573 R9 2.55401 0.00000 0.00000 0.00000 0.00000 2.55401 R10 2.49502 -0.00000 0.00000 -0.00000 -0.00000 2.49502 R11 2.54382 0.00000 0.00000 0.00000 0.00000 2.54382 R12 2.71912 0.00000 0.00000 0.00000 0.00000 2.71912 R13 2.53811 -0.00000 0.00000 -0.00000 -0.00000 2.53811 R14 2.52570 0.00000 0.00000 0.00000 0.00000 2.52570 R15 2.19766 -0.00000 0.00000 0.00000 0.00000 2.19766 R16 2.04383 -0.00000 0.00000 0.00000 0.00000 2.04383 R17 2.04018 0.00000 0.00000 -0.00000 -0.00000 2.04018 R18 2.92954 -0.00000 0.00000 -0.00000 -0.00000 2.92954 R19 2.05532 -0.00000 0.00000 -0.00000 -0.00000 2.05532 R20 2.06432 0.00000 0.00000 0.00000 0.00000 2.06432 R21 2.94746 -0.00000 0.00000 0.00000 0.00000 2.94746 R22 2.79071 -0.00000 0.00000 -0.00000 -0.00000 2.79071 R23 2.64003 -0.00000 0.00000 -0.00000 -0.00000 2.64003 R24 2.63683 0.00000 0.00000 0.00000 0.00000 2.63683 R25 2.62386 0.00000 0.00000 0.00000 0.00000 2.62386 R26 2.04769 -0.00000 0.00000 0.00000 0.00000 2.04769 R27 2.64112 -0.00000 0.00000 -0.00000 -0.00000 2.64112 R28 2.61929 -0.00000 0.00000 -0.00000 -0.00000 2.61929 R29 2.06126 -0.00000 0.00000 -0.00000 -0.00000 2.06126 R30 2.58920 0.00000 0.00000 0.00000 0.00000 2.58920 R31 2.60899 0.00000 0.00000 0.00000 0.00000 2.60899 R32 2.04987 0.00000 0.00000 0.00000 0.00000 2.04987 R33 2.65841 0.00000 0.00000 0.00000 0.00000 2.65841 R34 2.04530 0.00000 0.00000 -0.00000 -0.00000 2.04530 R35 2.77629 0.00000 0.00000 0.00000 0.00000 2.77629 R36 2.64939 0.00000 0.00000 0.00000 0.00000 2.64939 R37 2.65121 0.00000 0.00000 0.00000 0.00000 2.65121 R38 2.62068 0.00000 0.00000 -0.00000 -0.00000 2.62068 R39 2.05006 -0.00000 0.00000 -0.00000 -0.00000 2.05006 R40 2.64897 0.00000 0.00000 0.00000 0.00000 2.64897 R41 2.05000 0.00000 0.00000 -0.00000 -0.00000 2.05000 R42 2.65072 0.00000 0.00000 0.00000 0.00000 2.65072 R43 2.70192 0.00000 0.00000 0.00000 0.00000 2.70192 R44 2.61841 0.00000 0.00000 -0.00000 -0.00000 2.61841 R45 2.05035 0.00000 0.00000 -0.00000 -0.00000 2.05035 R46 2.04959 -0.00000 0.00000 -0.00000 -0.00000 2.04959 A1 1.55080 0.00000 0.00000 0.00000 0.00000 1.55080 A2 1.90320 0.00000 0.00000 0.00000 0.00000 1.90320 A3 1.78726 0.00000 0.00000 0.00000 0.00000 1.78726 A4 1.78478 -0.00000 0.00000 0.00000 0.00000 1.78478 A5 1.91698 0.00000 0.00000 -0.00000 -0.00000 1.91698 A6 2.11075 -0.00000 0.00000 0.00000 0.00000 2.11075 A7 2.24775 0.00000 0.00000 0.00000 0.00000 2.24775 A8 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000137 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.518589D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.179898 5.338938 7.760170 2 9 0 -0.061041 7.397870 1.226795 3 9 0 2.934708 10.140175 4.857466 4 8 0 2.661483 5.911315 5.074925 5 1 0 1.713633 5.731435 5.007336 6 7 0 4.870039 6.188637 1.586734 7 7 0 4.825226 8.208546 2.605710 8 7 0 4.671883 7.215140 3.509177 9 7 0 1.846645 7.719290 8.777371 10 7 0 -0.025810 9.143480 16.002366 11 6 0 4.943379 7.541235 1.472597 12 6 0 4.690190 6.022830 2.884567 13 6 0 4.371247 7.507045 4.885706 14 6 0 2.860153 7.304908 5.166781 15 6 0 2.030699 8.087290 4.102526 16 6 0 1.298413 7.379705 3.146070 17 6 0 0.639459 8.090036 2.151532 18 6 0 0.644368 9.487190 2.115839 19 6 0 1.402429 10.183574 3.044052 20 6 0 2.091592 9.477116 3.994457 21 6 0 2.493524 7.835871 6.495139 22 6 0 2.160700 7.110815 7.621919 23 6 0 1.773962 5.495166 9.386061 24 6 0 1.637726 6.843125 9.764811 25 6 0 1.283021 7.313429 11.110693 26 6 0 1.204621 6.432242 12.198334 27 6 0 0.867075 6.898772 13.459933 28 6 0 0.604317 8.263000 13.646521 29 6 0 0.682423 9.154113 12.566064 30 6 0 1.020321 8.677115 11.309802 31 6 0 0.256855 8.748329 14.945765 32 1 0 5.096230 8.049277 0.530112 33 1 0 4.570266 5.088904 3.412744 34 1 0 1.273184 6.296687 3.121391 35 1 0 0.015159 9.983936 1.376163 36 1 0 2.489328 8.913801 6.616443 37 1 0 1.638046 4.616489 10.003222 38 1 0 1.415201 5.375334 12.073873 39 1 0 0.808929 6.215298 14.300351 40 1 0 0.477606 10.208800 12.717424 41 1 0 1.083326 9.355904 10.466227 42 1 0 4.660303 8.537878 5.077460 43 1 0 4.934278 6.835962 5.538367 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.207357 0.000000 3 F 5.661034 5.447616 0.000000 4 O 2.787486 4.942679 4.243253 0.000000 5 H 2.819495 4.496550 4.577169 0.967132 0.000000 6 N 6.787499 5.089927 5.482504 4.137886 4.676799 7 N 6.465359 5.141421 3.517905 4.007003 4.646063 8 N 5.272671 5.257682 3.659439 2.862382 3.632782 9 N 2.609949 7.794471 4.733944 4.200101 4.264086 10 N 9.342028 14.878370 11.574406 11.708006 11.642955 11 C 7.212524 5.012504 4.716629 4.565135 5.118693 12 C 5.526371 5.216621 4.891480 2.987600 3.667554 13 C 4.214883 5.748454 2.999636 2.346370 3.198515 14 C 3.324673 4.905660 2.853064 1.410677 1.953394 15 C 4.577560 3.622224 2.366750 2.465423 2.543475 16 C 5.121685 2.352033 3.636831 2.781116 2.520618 17 C 6.434152 1.350900 4.097965 4.169129 3.856484 18 C 7.171075 2.377659 3.631606 5.060812 4.858990 19 C 6.805639 3.633775 2.374496 4.895085 4.875744 20 C 5.595794 4.076401 1.376691 3.769234 3.898577 21 C 2.816618 5.871379 2.861195 2.397735 2.692664 22 C 1.777366 6.776145 4.173525 2.859504 2.989749 23 C 1.683066 8.576778 6.590266 4.421172 4.385509 24 C 2.564198 8.723030 6.052664 4.889926 4.886224 25 C 3.991116 9.975223 7.058428 6.347959 6.319739 26 C 4.673733 11.086433 8.404184 7.289497 7.242974 27 C 6.053420 12.278443 9.422539 8.631532 8.574715 28 C 6.758826 12.467587 9.284503 9.123301 9.070552 29 C 6.316218 11.498528 8.091205 8.399380 8.361369 30 C 5.008785 10.221195 6.887529 7.015465 6.991337 31 C 8.182592 13.788942 10.530048 10.548192 10.487908 32 H 8.253766 5.244725 5.269727 5.581594 6.071234 33 H 4.967543 5.617713 5.502510 2.661326 3.334055 34 H 4.822622 2.565590 4.532883 2.427381 2.017497 35 H 8.186430 2.591497 4.546169 6.104925 5.844142 36 H 3.766099 6.152295 2.190059 3.379474 3.649437 37 H 2.418020 9.362085 7.659716 5.197318 5.119345 38 H 4.381110 11.132342 8.780043 7.129220 7.081795 39 H 6.739550 13.155728 10.444696 9.414502 9.349478 40 H 7.154560 11.841707 8.235351 9.035790 9.001112 41 H 4.966007 9.513704 5.958262 6.589530 6.582822 42 H 4.856187 6.198252 2.365043 3.300624 4.069877 43 H 3.842407 6.622583 3.921700 2.497068 3.445943 6 7 8 9 10 6 N 0.000000 7 N 2.262819 0.000000 8 N 2.188323 1.351526 0.000000 9 N 7.949155 6.870278 5.999168 0.000000 10 N 15.508413 14.278552 13.485793 7.598352 0.000000 11 C 1.359385 1.320306 2.080314 7.936069 15.439372 12 C 1.320684 2.207566 1.346134 6.759354 14.284809 13 C 3.587507 2.428288 1.438896 4.643676 12.066158 14 C 4.254696 3.352187 2.457250 3.772966 11.363056 15 C 4.242162 3.172466 2.844039 4.692918 12.122333 16 C 4.075130 3.662974 3.396944 5.668107 13.044111 17 C 4.672486 4.212003 4.343856 6.745109 13.906759 18 C 5.386715 4.399373 4.829542 6.996210 13.906938 19 C 5.487041 3.975981 4.440413 6.256275 13.078210 20 C 4.932646 3.318229 3.465535 5.101590 12.197729 21 C 5.696809 4.550097 3.747869 2.375001 9.921908 22 C 6.679400 5.785072 4.819914 1.343110 8.896317 23 C 8.419981 7.914910 6.774513 2.307058 7.766909 24 C 8.818001 7.954700 6.962576 1.336544 6.853181 25 C 10.239026 9.256521 8.323286 2.434499 5.384291 26 C 11.229456 10.405886 9.388093 3.711020 4.830677 27 C 12.549935 11.627409 10.658058 4.853781 3.507125 28 C 12.959083 11.820260 10.973097 5.054465 2.592742 29 C 12.119235 10.828923 10.084772 4.215249 3.508544 30 C 10.749460 9.510945 8.736191 2.830803 4.830326 31 C 14.363049 13.169599 12.354703 6.452552 1.162949 32 H 2.151649 2.099265 3.122608 8.870511 16.334724 33 H 2.152577 3.232410 2.130846 6.566298 14.002217 34 H 3.912060 4.066711 3.541905 5.860271 13.255608 35 H 6.165914 5.272622 5.822461 7.953669 14.650388 36 H 6.196150 4.694655 4.159820 2.551374 9.719785 37 H 9.151759 8.819534 7.624289 3.342693 7.697519 38 H 11.071470 10.454735 9.345849 4.067825 5.631030 39 H 13.346512 12.524708 11.505283 5.817401 3.488251 40 H 12.623290 11.187028 10.552051 4.857566 3.489868 41 H 10.159535 8.781001 8.115489 2.472528 5.650146 42 H 4.212848 2.499041 2.051654 4.719756 11.902940 43 H 4.004817 3.239808 2.080923 4.561238 11.807726 11 12 13 14 15 11 C 0.000000 12 C 2.088856 0.000000 13 C 3.460898 2.511807 0.000000 14 C 4.247667 3.193942 1.550248 0.000000 15 C 3.962122 3.580267 2.535393 1.559728 0.000000 16 C 4.014023 3.662464 3.533392 2.554976 1.397043 17 C 4.391568 4.606420 4.662814 3.826178 2.396234 18 C 4.762562 5.381580 5.048045 4.356639 2.797957 19 C 4.689323 5.305337 4.401066 3.862338 2.430946 20 C 4.270843 4.462809 3.142027 2.585250 1.395351 21 C 5.595938 4.598770 2.494844 1.476778 2.449901 22 C 6.763336 5.479465 3.539827 2.560197 3.654658 23 C 8.766670 7.145085 5.571960 4.717764 5.890735 24 C 8.954078 7.571537 5.631926 4.780110 5.810666 25 C 10.312275 8.996866 6.951625 6.149594 7.090295 26 C 11.412695 9.953043 8.040973 7.276336 8.304438 27 C 12.677746 11.279267 9.282596 8.538951 9.504087 28 C 12.944220 11.727420 9.566249 8.826819 9.651595 29 C 11.992587 10.936111 8.678028 7.931674 8.636402 30 C 10.651348 9.565446 7.339399 6.557792 7.301615 31 C 14.315964 13.136031 10.939552 10.221993 11.007239 32 H 1.081548 3.132860 4.448686 5.201233 4.707554 33 H 3.149177 1.079616 2.838420 3.303303 3.989426 34 H 4.211621 3.436133 3.765072 2.778237 2.177778 35 H 5.501222 6.310432 6.117792 5.444260 3.884936 36 H 5.862206 5.208494 2.918225 2.197173 2.685748 37 H 9.604735 7.872016 6.481873 5.666772 6.857029 38 H 11.380959 9.776920 8.059290 7.315673 8.442507 39 H 13.542639 12.059078 10.148609 9.424270 10.439957 40 H 12.389720 11.487093 9.154001 8.433346 9.007184 41 H 9.953814 9.033295 6.735794 5.953807 6.557711 42 H 3.750795 3.336936 1.087630 2.183743 2.840482 43 H 4.126497 2.786292 1.092393 2.158699 3.472496 16 17 18 19 20 16 C 0.000000 17 C 1.388488 0.000000 18 C 2.435292 1.397618 0.000000 19 C 2.807653 2.400337 1.386069 0.000000 20 C 2.397505 2.725629 2.371448 1.370145 0.000000 21 C 3.585058 4.729596 5.032345 4.314186 3.018053 22 C 4.566077 5.761786 6.185736 5.565401 4.331586 23 C 6.535680 7.769096 8.370685 7.895586 6.710157 24 C 6.649119 7.779032 8.153810 7.508833 6.359315 25 C 7.964914 9.015756 9.275803 8.562867 7.481721 26 C 9.102195 10.198329 10.550037 9.895074 8.795542 27 C 10.334076 11.373252 11.637783 10.934675 9.886483 28 C 10.560372 11.496344 11.595554 10.804533 9.841159 29 C 9.605429 10.468839 10.455601 9.604526 8.692671 30 C 8.270860 9.184968 9.237236 8.410592 7.436524 31 C 11.924377 12.816869 12.857024 12.042551 11.127827 32 H 4.659933 4.742728 4.939757 4.951695 4.802943 33 H 4.002987 5.103793 6.036519 6.010557 5.073325 34 H 1.083593 2.135026 3.403800 3.889805 3.398113 35 H 3.400196 2.139580 1.090771 2.178584 3.379927 36 H 3.976836 4.902657 4.897764 3.944065 2.711149 37 H 7.400760 8.643596 9.323194 8.915044 7.741877 38 H 9.150782 10.316213 10.801111 10.230201 9.086203 39 H 11.225570 12.293786 12.617238 11.950052 10.885593 40 H 10.014406 10.777451 10.627424 9.717513 8.901150 41 H 7.585270 8.422208 8.362948 7.474994 6.550961 42 H 4.046472 4.992875 5.079382 4.178134 2.941656 43 H 4.386144 5.611491 6.094755 5.468278 4.176148 21 22 23 24 25 21 C 0.000000 22 C 1.380619 0.000000 23 C 3.788680 2.423239 0.000000 24 C 3.522597 2.221969 1.406771 0.000000 25 C 4.800167 3.603182 2.553715 1.469150 0.000000 26 C 6.013142 4.724206 3.018467 2.505681 1.401998 27 C 7.213311 5.983380 4.403293 3.775040 2.421545 28 C 7.409036 6.328167 5.213492 4.260476 2.791549 29 C 6.471011 5.550220 4.969082 3.755036 2.422177 30 C 5.104802 4.165842 3.793884 2.476228 1.402960 31 C 8.789104 7.742403 6.617779 5.690245 4.221342 32 H 6.511617 7.732513 9.797386 9.934571 11.270791 33 H 4.621671 5.254644 6.607940 7.212893 8.660999 34 H 3.903908 4.658889 6.335559 6.675816 8.053746 35 H 6.079506 7.201919 9.348845 9.103122 10.173503 36 H 1.084743 2.090392 4.457533 3.863308 4.920838 37 H 4.837655 3.487898 1.082328 2.239363 2.937008 38 H 6.191874 4.836069 2.714297 2.745122 2.168271 39 H 8.147727 6.872459 5.059657 4.653192 3.406549 40 H 6.957841 6.196329 5.915815 4.625102 3.407852 41 H 4.479810 3.780377 4.068051 2.667096 2.151028 42 H 2.682826 3.841717 6.012745 5.829187 7.021767 43 H 2.805799 3.479865 5.156556 5.360049 6.679106 26 27 28 29 30 26 C 0.000000 27 C 1.386802 0.000000 28 C 2.410246 1.401775 0.000000 29 C 2.795800 2.433036 1.402702 0.000000 30 C 2.421344 2.794468 2.409317 1.385604 0.000000 31 C 3.716301 2.449678 1.429793 2.451274 3.715935 32 H 12.405918 13.652460 13.865898 12.867264 11.541617 33 H 9.503615 10.859800 11.425140 10.743580 9.372347 34 H 9.078214 10.364019 10.728101 9.885128 8.531147 35 H 11.452018 12.500460 12.404451 11.240451 10.069524 36 H 6.242284 7.316106 7.307449 6.222591 4.923578 37 H 2.881550 4.213320 5.257305 5.298246 4.310153 38 H 1.084846 2.131307 3.386645 3.880514 3.411963 39 H 2.149911 1.084814 2.159269 3.414732 3.879254 40 H 3.880772 3.414570 2.159957 1.084999 2.149883 41 H 3.400398 3.878987 3.396787 2.147268 1.084594 42 H 8.190377 9.345646 9.484482 8.501910 7.218791 43 H 7.643852 8.904902 9.301997 8.534671 7.212375 31 32 33 34 35 31 C 0.000000 32 H 15.222328 0.000000 33 H 12.845523 4.165335 0.000000 34 H 12.118552 4.939835 3.523404 0.000000 35 H 13.627884 5.502362 6.989850 4.268987 0.000000 36 H 8.624901 6.677332 5.405907 4.532515 5.892982 37 H 6.588514 10.652834 7.228796 7.093363 10.289285 38 H 4.578932 12.407996 9.222344 9.000889 11.732022 39 H 2.671627 14.538360 11.573954 11.188893 13.485820 40 H 2.673426 13.210821 11.381576 10.393336 11.352913 41 H 4.595483 10.795232 8.950847 7.958736 9.174130 42 H 10.808241 4.594250 3.830771 4.507962 6.112940 43 H 10.678696 5.155674 2.775426 4.419978 7.171570 36 37 38 39 40 36 H 0.000000 37 H 5.537314 0.000000 38 H 6.592272 2.216552 0.000000 39 H 8.315534 4.659285 2.455669 0.000000 40 H 6.553321 6.323563 4.965444 4.308537 0.000000 41 H 4.122272 4.794178 4.305764 4.963790 2.482382 42 H 2.687549 6.983872 8.335597 10.261052 8.868821 43 H 3.384884 5.977134 7.565063 9.704437 9.098176 41 42 43 41 H 0.000000 42 H 6.519412 0.000000 43 H 6.742680 1.784381 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3401751 0.0577694 0.0549409 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.1072197065 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2815.0624576287 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.00D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-19779.chk" B after Tr= 0.000031 -0.000018 0.000010 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36582192. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3041. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3309 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3041. Iteration 1 A^-1*A deviation from orthogonality is 1.85D-15 for 3266 2763. Error on total polarization charges = 0.01016 SCF Done: E(RAPFD) = -1753.59186300 A.U. after 5 cycles NFock= 5 Conv=0.35D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000603 -0.000000115 -0.000000364 2 9 0.000000064 0.000001390 -0.000000069 3 9 0.000000652 0.000000078 0.000000376 4 8 -0.000000402 0.000000135 -0.000000254 5 1 -0.000000466 0.000000387 -0.000000264 6 7 -0.000000266 0.000000032 -0.000000143 7 7 0.000000233 -0.000000049 0.000000160 8 7 -0.000000046 -0.000000176 -0.000000050 9 7 -0.000000019 -0.000000187 0.000000007 10 7 0.000000242 -0.000000710 0.000000176 11 6 0.000000070 0.000000011 0.000000082 12 6 -0.000000345 -0.000000093 -0.000000170 13 6 0.000000024 -0.000000282 0.000000033 14 6 -0.000000030 0.000000028 -0.000000027 15 6 0.000000175 0.000000451 0.000000074 16 6 -0.000000011 0.000000734 -0.000000041 17 6 0.000000218 0.000001052 0.000000066 18 6 0.000000562 0.000001088 0.000000251 19 6 0.000000755 0.000000705 0.000000385 20 6 0.000000630 0.000000464 0.000000203 21 6 0.000000070 -0.000000023 0.000000051 22 6 -0.000000119 -0.000000089 -0.000000055 23 6 -0.000000592 -0.000000252 -0.000000278 24 6 -0.000000241 -0.000000242 -0.000000140 25 6 -0.000000140 -0.000000357 -0.000000058 26 6 -0.000000405 -0.000000497 -0.000000159 27 6 -0.000000289 -0.000000569 -0.000000124 28 6 0.000000055 -0.000000542 0.000000058 29 6 0.000000301 -0.000000430 0.000000203 30 6 0.000000202 -0.000000313 0.000000139 31 6 0.000000167 -0.000000634 0.000000118 32 1 0.000000234 0.000000133 0.000000120 33 1 -0.000000596 -0.000000148 -0.000000316 34 1 -0.000000266 0.000000760 -0.000000193 35 1 0.000000724 0.000001350 0.000000291 36 1 0.000000352 -0.000000044 0.000000197 37 1 -0.000000837 -0.000000316 -0.000000414 38 1 -0.000000654 -0.000000528 -0.000000329 39 1 -0.000000484 -0.000000683 -0.000000217 40 1 0.000000582 -0.000000380 0.000000338 41 1 0.000000396 -0.000000218 0.000000227 42 1 0.000000279 -0.000000388 0.000000174 43 1 -0.000000175 -0.000000531 -0.000000065 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001390 RMS 0.000000402 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000060 RMS 0.000000015 Search for a local minimum. Step number 37 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 37 DE= -5.46D-12 DEPred=-1.52D-12 R= 3.59D+00 Trust test= 3.59D+00 RLast= 7.21D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 0 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00043 0.00332 0.00544 0.00647 0.01086 Eigenvalues --- 0.01232 0.01433 0.01565 0.01586 0.01795 Eigenvalues --- 0.01829 0.01852 0.01939 0.02012 0.02055 Eigenvalues --- 0.02064 0.02094 0.02123 0.02129 0.02165 Eigenvalues --- 0.02167 0.02182 0.02195 0.02200 0.02246 Eigenvalues --- 0.02294 0.02351 0.02421 0.02452 0.02490 Eigenvalues --- 0.02574 0.03884 0.04470 0.05406 0.05505 Eigenvalues --- 0.05664 0.06427 0.06548 0.07157 0.07401 Eigenvalues --- 0.07783 0.08453 0.09228 0.11737 0.12843 Eigenvalues --- 0.15168 0.15609 0.15807 0.15867 0.15964 Eigenvalues --- 0.16000 0.16004 0.16005 0.16025 0.16085 Eigenvalues --- 0.16132 0.16646 0.18952 0.21048 0.22009 Eigenvalues --- 0.22943 0.23057 0.23406 0.23766 0.23913 Eigenvalues --- 0.24082 0.24659 0.24832 0.24858 0.24998 Eigenvalues --- 0.25101 0.25534 0.25753 0.25875 0.26212 Eigenvalues --- 0.27266 0.29759 0.32720 0.34041 0.34393 Eigenvalues --- 0.34819 0.34929 0.35042 0.35273 0.35290 Eigenvalues --- 0.35313 0.35386 0.35433 0.35608 0.35734 Eigenvalues --- 0.35910 0.36338 0.36357 0.37865 0.40182 Eigenvalues --- 0.40929 0.41141 0.41558 0.41793 0.42346 Eigenvalues --- 0.43584 0.43954 0.44608 0.44844 0.45425 Eigenvalues --- 0.45908 0.46465 0.46606 0.46946 0.48331 Eigenvalues --- 0.48686 0.51454 0.51968 0.52375 0.53118 Eigenvalues --- 0.53511 0.54117 0.55387 0.56306 0.58149 Eigenvalues --- 0.59917 0.67457 1.26338 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 37 36 35 34 33 32 31 30 29 28 RFO step: Lambda=-3.23552995D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 4.31187495D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005014 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35873 -0.00000 0.00000 0.00000 0.00000 3.35873 R2 3.18053 0.00000 0.00000 0.00000 0.00000 3.18054 R3 2.55283 -0.00000 0.00000 0.00000 0.00000 2.55283 R4 2.60157 -0.00000 0.00000 0.00000 0.00000 2.60157 R5 1.82761 0.00000 0.00000 0.00000 0.00000 1.82761 R6 2.66579 -0.00000 0.00000 -0.00000 -0.00000 2.66579 R7 2.56887 0.00000 0.00000 -0.00000 -0.00000 2.56887 R8 2.49573 -0.00000 0.00000 -0.00000 -0.00000 2.49573 R9 2.55401 -0.00000 0.00000 -0.00000 -0.00000 2.55401 R10 2.49502 -0.00000 0.00000 0.00000 0.00000 2.49502 R11 2.54382 0.00000 0.00000 0.00000 0.00000 2.54382 R12 2.71912 -0.00000 0.00000 -0.00000 -0.00000 2.71912 R13 2.53811 -0.00000 0.00000 0.00000 0.00000 2.53811 R14 2.52570 -0.00000 0.00000 -0.00000 -0.00000 2.52570 R15 2.19766 -0.00000 0.00000 0.00000 0.00000 2.19766 R16 2.04383 -0.00000 0.00000 -0.00000 -0.00000 2.04383 R17 2.04018 0.00000 0.00000 0.00000 0.00000 2.04018 R18 2.92954 -0.00000 0.00000 -0.00000 -0.00000 2.92954 R19 2.05532 0.00000 0.00000 -0.00000 -0.00000 2.05532 R20 2.06432 -0.00000 0.00000 -0.00000 -0.00000 2.06432 R21 2.94746 -0.00000 0.00000 0.00000 0.00000 2.94746 R22 2.79071 -0.00000 0.00000 0.00000 0.00000 2.79071 R23 2.64003 0.00000 0.00000 0.00000 0.00000 2.64003 R24 2.63683 0.00000 0.00000 -0.00000 -0.00000 2.63683 R25 2.62386 -0.00000 0.00000 -0.00000 -0.00000 2.62386 R26 2.04769 0.00000 0.00000 -0.00000 -0.00000 2.04769 R27 2.64112 0.00000 0.00000 0.00000 0.00000 2.64112 R28 2.61929 -0.00000 0.00000 -0.00000 -0.00000 2.61929 R29 2.06126 0.00000 0.00000 -0.00000 -0.00000 2.06126 R30 2.58920 -0.00000 0.00000 -0.00000 -0.00000 2.58920 R31 2.60899 -0.00000 0.00000 -0.00000 -0.00000 2.60899 R32 2.04987 0.00000 0.00000 -0.00000 -0.00000 2.04987 R33 2.65841 0.00000 0.00000 -0.00000 -0.00000 2.65841 R34 2.04530 0.00000 0.00000 0.00000 0.00000 2.04530 R35 2.77629 -0.00000 0.00000 -0.00000 -0.00000 2.77629 R36 2.64939 0.00000 0.00000 -0.00000 -0.00000 2.64939 R37 2.65121 -0.00000 0.00000 -0.00000 -0.00000 2.65121 R38 2.62068 -0.00000 0.00000 0.00000 0.00000 2.62068 R39 2.05006 0.00000 0.00000 0.00000 0.00000 2.05006 R40 2.64897 -0.00000 0.00000 0.00000 0.00000 2.64897 R41 2.05000 -0.00000 0.00000 0.00000 0.00000 2.05000 R42 2.65072 -0.00000 0.00000 0.00000 0.00000 2.65072 R43 2.70192 -0.00000 0.00000 -0.00000 -0.00000 2.70192 R44 2.61841 -0.00000 0.00000 0.00000 0.00000 2.61841 R45 2.05035 -0.00000 0.00000 0.00000 0.00000 2.05035 R46 2.04959 0.00000 0.00000 0.00000 0.00000 2.04959 A1 1.55080 -0.00000 0.00000 -0.00000 -0.00000 1.55080 A2 1.90320 -0.00000 0.00000 0.00000 0.00000 1.90320 A3 1.78726 -0.00000 0.00000 0.00000 0.00000 1.78726 A4 1.78478 -0.00000 0.00000 -0.00000 -0.00000 1.78478 A5 1.91698 0.00000 0.00000 0.00000 0.00000 1.91698 A6 2.11075 -0.00000 0.00000 -0.00000 -0.00000 2.11075 A7 2.24775 -0.00000 0.00000 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-0.00000 -0.00000 3.14139 D101 3.14105 0.00000 0.00000 0.00000 0.00000 3.14105 D102 -0.00184 0.00000 0.00000 -0.00000 -0.00000 -0.00184 D103 0.00095 0.00000 0.00000 0.00000 0.00000 0.00096 D104 3.14082 -0.00000 0.00000 -0.00000 -0.00000 3.14082 D105 -3.13933 0.00000 0.00000 0.00000 0.00000 -3.13933 D106 0.00054 -0.00000 0.00000 0.00000 0.00000 0.00054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000307 0.000006 NO RMS Displacement 0.000050 0.000004 NO Predicted change in Energy=-6.044911D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.179881 5.338938 7.760167 2 9 0 -0.061043 7.397911 1.226796 3 9 0 2.934742 10.140172 4.857471 4 8 0 2.661463 5.911314 5.074921 5 1 0 1.713611 5.731446 5.007335 6 7 0 4.870022 6.188617 1.586732 7 7 0 4.825238 8.208524 2.605713 8 7 0 4.671879 7.215118 3.509176 9 7 0 1.846648 7.719292 8.777372 10 7 0 -0.025820 9.143474 16.002365 11 6 0 4.943382 7.541215 1.472598 12 6 0 4.690169 6.022809 2.884563 13 6 0 4.371247 7.507023 4.885706 14 6 0 2.860150 7.304905 5.166781 15 6 0 2.030707 8.087299 4.102527 16 6 0 1.298411 7.379725 3.146070 17 6 0 0.639466 8.090067 2.151533 18 6 0 0.644395 9.487221 2.115842 19 6 0 1.402466 10.183594 3.044056 20 6 0 2.091619 9.477125 3.994460 21 6 0 2.493527 7.835869 6.495139 22 6 0 2.160697 7.110815 7.621918 23 6 0 1.773949 5.495167 9.386059 24 6 0 1.637725 6.843127 9.764810 25 6 0 1.283022 7.313431 11.110693 26 6 0 1.204709 6.432257 12.198350 27 6 0 0.867161 6.898785 13.459950 28 6 0 0.604313 8.262997 13.646520 29 6 0 0.682334 9.154099 12.566047 30 6 0 1.020235 8.677103 11.309785 31 6 0 0.256848 8.748325 14.945764 32 1 0 5.096240 8.049257 0.530115 33 1 0 4.570232 5.088883 3.412738 34 1 0 1.273167 6.296707 3.121390 35 1 0 0.015193 9.983976 1.376167 36 1 0 2.489342 8.913800 6.616445 37 1 0 1.638021 4.616492 10.003220 38 1 0 1.415364 5.375362 12.073902 39 1 0 0.809083 6.215321 14.300381 40 1 0 0.477448 10.208774 12.717395 41 1 0 1.083173 9.355881 10.466196 42 1 0 4.660316 8.537852 5.077463 43 1 0 4.934269 6.835931 5.538366 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.207361 0.000000 3 F 5.661034 5.447617 0.000000 4 O 2.787487 4.942679 4.243253 0.000000 5 H 2.819495 4.496552 4.577170 0.967132 0.000000 6 N 6.787497 5.089926 5.482502 4.137885 4.676801 7 N 6.465356 5.141424 3.517904 4.007004 4.646066 8 N 5.272668 5.257683 3.659438 2.862382 3.632783 9 N 2.609949 7.794470 4.733944 4.200101 4.264083 10 N 9.342026 14.878363 11.574411 11.708005 11.642948 11 C 7.212522 5.012507 4.716627 4.565135 5.118696 12 C 5.526368 5.216619 4.891479 2.987599 3.667554 13 C 4.214879 5.748454 2.999636 2.346370 3.198515 14 C 3.324672 4.905660 2.853064 1.410677 1.953394 15 C 4.577562 3.622224 2.366750 2.465423 2.543477 16 C 5.121688 2.352033 3.636831 2.781116 2.520620 17 C 6.434156 1.350901 4.097966 4.169128 3.856486 18 C 7.171079 2.377659 3.631607 5.060812 4.858992 19 C 6.805642 3.633775 2.374496 4.895085 4.875746 20 C 5.595796 4.076401 1.376691 3.769234 3.898579 21 C 2.816617 5.871378 2.861195 2.397735 2.692662 22 C 1.777366 6.776145 4.173525 2.859504 2.989747 23 C 1.683067 8.576783 6.590267 4.421173 4.385509 24 C 2.564198 8.723032 6.052663 4.889926 4.886222 25 C 3.991115 9.975223 7.058429 6.347958 6.319735 26 C 4.673732 11.086461 8.404174 7.289496 7.242983 27 C 6.053419 12.278467 9.422532 8.631531 8.574721 28 C 6.758823 12.467583 9.284507 9.123300 9.070546 29 C 6.316216 11.498496 8.091219 8.399379 8.361352 30 C 5.008783 10.221162 6.887544 7.015464 6.991318 31 C 8.182590 13.788936 10.530052 10.548191 10.487901 32 H 8.253765 5.244729 5.269726 5.581595 6.071238 33 H 4.967539 5.617709 5.502508 2.661324 3.334053 34 H 4.822624 2.565590 4.532883 2.427380 2.017499 35 H 8.186435 2.591497 4.546169 6.104925 5.844145 36 H 3.766099 6.152292 2.190059 3.379474 3.649434 37 H 2.418022 9.362090 7.659717 5.197320 5.119346 38 H 4.381109 11.132394 8.780022 7.129217 7.081815 39 H 6.739550 13.155769 10.444684 9.414502 9.349492 40 H 7.154557 11.841654 8.235375 9.035789 9.001087 41 H 4.966004 9.513643 5.958289 6.589529 6.582792 42 H 4.856182 6.198252 2.365043 3.300624 4.069878 43 H 3.842401 6.622583 3.921700 2.497067 3.445943 6 7 8 9 10 6 N 0.000000 7 N 2.262819 0.000000 8 N 2.188323 1.351526 0.000000 9 N 7.949155 6.870278 5.999167 0.000000 10 N 15.508415 14.278557 13.485796 7.598353 0.000000 11 C 1.359385 1.320306 2.080313 7.936069 15.439376 12 C 1.320684 2.207566 1.346134 6.759354 14.284811 13 C 3.587507 2.428288 1.438896 4.643675 12.066163 14 C 4.254695 3.352188 2.457249 3.772966 11.363057 15 C 4.242161 3.172467 2.844038 4.692918 12.122333 16 C 4.075130 3.662977 3.396944 5.668106 13.044107 17 C 4.672485 4.212006 4.343856 6.745109 13.906754 18 C 5.386712 4.399373 4.829541 6.996210 13.906936 19 C 5.487037 3.975979 4.440411 6.256276 13.078212 20 C 4.932642 3.318228 3.465533 5.101591 12.197732 21 C 5.696809 4.550097 3.747869 2.375001 9.921910 22 C 6.679399 5.785072 4.819913 1.343110 8.896317 23 C 8.419979 7.914907 6.774509 2.307058 7.766905 24 C 8.817999 7.954698 6.962573 1.336544 6.853180 25 C 10.239024 9.256520 8.323285 2.434499 5.384290 26 C 11.229440 10.405865 9.388071 3.711016 4.830676 27 C 12.549922 11.627392 10.658041 4.853778 3.507125 28 C 12.959083 11.820262 10.973098 5.054465 2.592742 29 C 12.119248 10.828943 10.084792 4.215253 3.508544 30 C 10.749474 9.510966 8.736212 2.830808 4.830326 31 C 14.363050 13.169602 12.354706 6.452552 1.162949 32 H 2.151649 2.099265 3.122607 8.870511 16.334728 33 H 2.152577 3.232410 2.130846 6.566297 14.002218 34 H 3.912061 4.066715 3.541906 5.860269 13.255602 35 H 6.165911 5.272622 5.822460 7.953669 14.650386 36 H 6.196150 4.694656 4.159821 2.551374 9.719788 37 H 9.151759 8.819533 7.624287 3.342694 7.697511 38 H 11.071440 10.454695 9.345807 4.067816 5.631031 39 H 13.346491 12.524680 11.505255 5.817396 3.488251 40 H 12.623313 11.187063 10.552086 4.857572 3.489867 41 H 10.159561 8.781040 8.115529 2.472538 5.650146 42 H 4.212848 2.499041 2.051654 4.719756 11.902947 43 H 4.004817 3.239808 2.080923 4.561238 11.807731 11 12 13 14 15 11 C 0.000000 12 C 2.088856 0.000000 13 C 3.460898 2.511807 0.000000 14 C 4.247667 3.193940 1.550248 0.000000 15 C 3.962121 3.580265 2.535393 1.559728 0.000000 16 C 4.014025 3.662463 3.533393 2.554975 1.397043 17 C 4.391569 4.606418 4.662814 3.826178 2.396234 18 C 4.762561 5.381577 5.048045 4.356639 2.797957 19 C 4.689321 5.305333 4.401065 3.862338 2.430946 20 C 4.270841 4.462805 3.142026 2.585250 1.395351 21 C 5.595938 4.598770 2.494844 1.476778 2.449900 22 C 6.763336 5.479464 3.539826 2.560196 3.654659 23 C 8.766668 7.145082 5.571956 4.717764 5.890737 24 C 8.954076 7.571535 5.631923 4.780109 5.810667 25 C 10.312274 8.996864 6.951624 6.149593 7.090296 26 C 11.412677 9.953025 8.040948 7.276329 8.304444 27 C 12.677732 11.279252 9.282576 8.538946 9.504092 28 C 12.944221 11.727420 9.566251 8.826819 9.651595 29 C 11.992603 10.936126 8.678051 7.931680 8.636396 30 C 10.651364 9.565461 7.339425 6.557798 7.301608 31 C 14.315967 13.136032 10.939555 10.221994 11.007239 32 H 1.081548 3.132860 4.448686 5.201233 4.707554 33 H 3.149177 1.079616 2.838420 3.303301 3.989423 34 H 4.211625 3.436133 3.765073 2.778237 2.177778 35 H 5.501221 6.310429 6.117792 5.444260 3.884936 36 H 5.862206 5.208494 2.918227 2.197173 2.685746 37 H 9.604735 7.872015 6.481870 5.666773 6.857032 38 H 11.380925 9.776885 8.059242 7.315659 8.442515 39 H 13.542615 12.059054 10.148577 9.424262 10.439966 40 H 12.389749 11.487119 9.154041 8.433356 9.007175 41 H 9.953845 9.033324 6.735843 5.953819 6.557698 42 H 3.750795 3.336936 1.087630 2.183743 2.840482 43 H 4.126497 2.786292 1.092393 2.158699 3.472496 16 17 18 19 20 16 C 0.000000 17 C 1.388487 0.000000 18 C 2.435292 1.397619 0.000000 19 C 2.807653 2.400337 1.386069 0.000000 20 C 2.397505 2.725629 2.371447 1.370145 0.000000 21 C 3.585057 4.729595 5.032345 4.314186 3.018054 22 C 4.566077 5.761787 6.185737 5.565402 4.331587 23 C 6.535683 7.769101 8.370690 7.895591 6.710160 24 C 6.649120 7.779034 8.153812 7.508835 6.359317 25 C 7.964913 9.015757 9.275805 8.562870 7.481723 26 C 9.102211 10.198351 10.550058 9.895086 8.795547 27 C 10.334089 11.373270 11.637801 10.934686 9.886488 28 C 10.560369 11.496341 11.595554 10.804536 9.841162 29 C 9.605411 10.468815 10.455582 9.604518 8.692672 30 C 8.270841 9.184942 9.237215 8.410582 7.436524 31 C 11.924374 12.816865 12.857023 12.042553 11.127830 32 H 4.659936 4.742731 4.939757 4.951692 4.802940 33 H 4.002984 5.103789 6.036515 6.010553 5.073321 34 H 1.083593 2.135026 3.403801 3.889805 3.398112 35 H 3.400196 2.139580 1.090771 2.178584 3.379927 36 H 3.976833 4.902654 4.897762 3.944064 2.711149 37 H 7.400763 8.643600 9.323198 8.915048 7.741880 38 H 9.150810 10.316251 10.801145 10.230219 9.086207 39 H 11.225592 12.293817 12.617267 11.950069 10.885600 40 H 10.014377 10.777411 10.627390 9.717498 8.901149 41 H 7.585233 8.422160 8.362906 7.474973 6.550957 42 H 4.046473 4.992876 5.079382 4.178133 2.941655 43 H 4.386144 5.611491 6.094754 5.468278 4.176148 21 22 23 24 25 21 C 0.000000 22 C 1.380619 0.000000 23 C 3.788680 2.423239 0.000000 24 C 3.522596 2.221969 1.406771 0.000000 25 C 4.800167 3.603181 2.553714 1.469149 0.000000 26 C 6.013135 4.724202 3.018468 2.505680 1.401998 27 C 7.213306 5.983377 4.403293 3.775039 2.421545 28 C 7.409036 6.328166 5.213489 4.260475 2.791549 29 C 6.471018 5.550223 4.969077 3.755035 2.422177 30 C 5.104809 4.165846 3.793879 2.476228 1.402959 31 C 8.789105 7.742402 6.617775 5.690244 4.221341 32 H 6.511617 7.732513 9.797384 9.934570 11.270790 33 H 4.621670 5.254642 6.607937 7.212891 8.660997 34 H 3.903906 4.658887 6.335561 6.675815 8.053744 35 H 6.079506 7.201920 9.348851 9.103125 10.173505 36 H 1.084743 2.090392 4.457533 3.863307 4.920839 37 H 4.837656 3.487899 1.082328 2.239362 2.937005 38 H 6.191859 4.836060 2.714302 2.745120 2.168270 39 H 8.147719 6.872455 5.059659 4.653191 3.406548 40 H 6.957853 6.196334 5.915809 4.625103 3.407851 41 H 4.479825 3.780383 4.068044 2.667097 2.151028 42 H 2.682827 3.841716 6.012740 5.829183 7.021765 43 H 2.805800 3.479864 5.156550 5.360045 6.679105 26 27 28 29 30 26 C 0.000000 27 C 1.386802 0.000000 28 C 2.410245 1.401775 0.000000 29 C 2.795800 2.433036 1.402702 0.000000 30 C 2.421344 2.794468 2.409317 1.385604 0.000000 31 C 3.716301 2.449678 1.429793 2.451274 3.715935 32 H 12.405902 13.652447 13.865900 12.867280 11.541633 33 H 9.503598 10.859786 11.425140 10.743593 9.372361 34 H 9.078230 10.364032 10.728095 9.885106 8.531123 35 H 11.452044 12.500483 12.404451 11.240427 10.069499 36 H 6.242275 7.316099 7.307451 6.222603 4.923590 37 H 2.881555 4.213320 5.257299 5.298235 4.310143 38 H 1.084846 2.131308 3.386646 3.880514 3.411963 39 H 2.149911 1.084814 2.159269 3.414732 3.879255 40 H 3.880772 3.414570 2.159957 1.084999 2.149884 41 H 3.400398 3.878988 3.396787 2.147269 1.084594 42 H 8.190347 9.345622 9.484485 8.501940 7.218824 43 H 7.643818 8.904875 9.302000 8.534703 7.212409 31 32 33 34 35 31 C 0.000000 32 H 15.222330 0.000000 33 H 12.845524 4.165335 0.000000 34 H 12.118546 4.939840 3.523401 0.000000 35 H 13.627883 5.502362 6.989845 4.268988 0.000000 36 H 8.624904 6.677332 5.405907 4.532512 5.892980 37 H 6.588507 10.652834 7.228795 7.093365 10.289291 38 H 4.578933 12.407964 9.222311 9.000920 11.732065 39 H 2.671627 14.538337 11.573931 11.188916 13.485857 40 H 2.673426 13.210849 11.381599 10.393302 11.352870 41 H 4.595483 10.795262 8.950873 7.958695 9.174079 42 H 10.808246 4.594249 3.830772 4.507963 6.112940 43 H 10.678701 5.155674 2.775427 4.419978 7.171569 36 37 38 39 40 36 H 0.000000 37 H 5.537314 0.000000 38 H 6.592253 2.216570 0.000000 39 H 8.315523 4.659290 2.455671 0.000000 40 H 6.553340 6.323550 4.965444 4.308537 0.000000 41 H 4.122297 4.794165 4.305764 4.963791 2.482382 42 H 2.687551 6.983868 8.335539 10.261012 8.868874 43 H 3.384887 5.977130 7.564997 9.704392 9.098229 41 42 43 41 H 0.000000 42 H 6.519476 0.000000 43 H 6.742744 1.784381 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3401752 0.0577694 0.0549409 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.1073084399 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2815.0625463291 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.00D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-19779.chk" B after Tr= -0.000070 0.000040 -0.000021 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= 36582192. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 3187. Iteration 1 A*A^-1 deviation from orthogonality is 1.55D-15 for 3136 494. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 3187. Iteration 1 A^-1*A deviation from orthogonality is 1.96D-15 for 3319 2662. Error on total polarization charges = 0.01016 SCF Done: E(RAPFD) = -1753.59186300 A.U. after 5 cycles NFock= 5 Conv=0.65D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000596 -0.000000125 -0.000000225 2 9 0.000000042 0.000001376 -0.000000049 3 9 0.000000741 0.000000030 0.000000296 4 8 -0.000000379 0.000000099 -0.000000183 5 1 -0.000000469 0.000000390 -0.000000269 6 7 -0.000000245 0.000000050 -0.000000228 7 7 0.000000271 -0.000000122 0.000000122 8 7 -0.000000001 -0.000000196 -0.000000019 9 7 0.000000063 -0.000000195 -0.000000023 10 7 0.000000267 -0.000000705 0.000000181 11 6 0.000000061 0.000000051 0.000000029 12 6 -0.000000346 -0.000000061 -0.000000131 13 6 -0.000000045 -0.000000322 0.000000063 14 6 -0.000000121 0.000000216 -0.000000063 15 6 0.000000222 0.000000283 0.000000084 16 6 0.000000079 0.000000813 -0.000000032 17 6 0.000000192 0.000001137 -0.000000028 18 6 0.000000623 0.000000976 0.000000210 19 6 0.000000721 0.000000804 0.000000307 20 6 0.000000470 0.000000484 0.000000447 21 6 0.000000088 -0.000000087 -0.000000007 22 6 -0.000000181 -0.000000071 -0.000000065 23 6 -0.000000595 -0.000000256 -0.000000398 24 6 -0.000000264 -0.000000304 0.000000025 25 6 -0.000000152 -0.000000339 -0.000000088 26 6 -0.000000384 -0.000000482 -0.000000192 27 6 -0.000000330 -0.000000537 -0.000000112 28 6 0.000000082 -0.000000554 0.000000067 29 6 0.000000320 -0.000000411 0.000000241 30 6 0.000000209 -0.000000342 0.000000117 31 6 0.000000136 -0.000000639 0.000000121 32 1 0.000000232 0.000000122 0.000000106 33 1 -0.000000585 -0.000000127 -0.000000304 34 1 -0.000000289 0.000000766 -0.000000214 35 1 0.000000705 0.000001342 0.000000313 36 1 0.000000342 -0.000000040 0.000000196 37 1 -0.000000820 -0.000000265 -0.000000446 38 1 -0.000000700 -0.000000561 -0.000000328 39 1 -0.000000500 -0.000000697 -0.000000223 40 1 0.000000585 -0.000000374 0.000000335 41 1 0.000000409 -0.000000213 0.000000231 42 1 0.000000281 -0.000000391 0.000000185 43 1 -0.000000140 -0.000000526 -0.000000049 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001376 RMS 0.000000405 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 0.000000029 Search for a local minimum. Step number 38 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 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= -6.37D-12 DEPred=-6.04D-12 R= 1.05D+00 Trust test= 1.05D+00 RLast= 1.63D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 0 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00035 0.00319 0.00544 0.00663 0.01080 Eigenvalues --- 0.01222 0.01432 0.01564 0.01594 0.01795 Eigenvalues --- 0.01829 0.01849 0.01915 0.02016 0.02060 Eigenvalues --- 0.02065 0.02098 0.02123 0.02128 0.02164 Eigenvalues --- 0.02167 0.02182 0.02195 0.02201 0.02257 Eigenvalues --- 0.02300 0.02344 0.02421 0.02451 0.02485 Eigenvalues --- 0.02578 0.03886 0.04499 0.05402 0.05510 Eigenvalues --- 0.05692 0.06477 0.06556 0.07167 0.07384 Eigenvalues --- 0.07783 0.08454 0.09220 0.11757 0.12834 Eigenvalues --- 0.15185 0.15587 0.15826 0.15861 0.15962 Eigenvalues --- 0.16000 0.16004 0.16005 0.16021 0.16084 Eigenvalues --- 0.16137 0.16646 0.18918 0.21130 0.22010 Eigenvalues --- 0.22962 0.23064 0.23425 0.23761 0.23906 Eigenvalues --- 0.24090 0.24661 0.24830 0.24846 0.25001 Eigenvalues --- 0.25072 0.25530 0.25720 0.25877 0.26261 Eigenvalues --- 0.27172 0.29824 0.32737 0.34032 0.34392 Eigenvalues --- 0.34742 0.34917 0.35044 0.35272 0.35290 Eigenvalues --- 0.35313 0.35386 0.35429 0.35603 0.35730 Eigenvalues --- 0.35906 0.36271 0.36325 0.37769 0.40077 Eigenvalues --- 0.40876 0.41185 0.41570 0.41719 0.42346 Eigenvalues --- 0.43584 0.43907 0.44602 0.44769 0.45427 Eigenvalues --- 0.45897 0.46418 0.46595 0.46926 0.48286 Eigenvalues --- 0.48713 0.51433 0.51944 0.52327 0.53156 Eigenvalues --- 0.53499 0.54043 0.55342 0.56312 0.58179 Eigenvalues --- 0.59915 0.67391 1.26316 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 38 37 36 35 34 33 32 31 30 29 RFO step: Lambda=-1.50117928D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.31059 0.68941 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003447 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35873 0.00000 -0.00000 0.00000 -0.00000 3.35873 R2 3.18054 -0.00000 -0.00000 -0.00000 -0.00000 3.18053 R3 2.55283 -0.00000 -0.00000 -0.00000 -0.00000 2.55283 R4 2.60157 -0.00000 -0.00000 -0.00000 -0.00000 2.60157 R5 1.82761 0.00000 -0.00000 0.00000 0.00000 1.82761 R6 2.66579 0.00000 0.00000 0.00000 0.00000 2.66579 R7 2.56887 -0.00000 0.00000 -0.00000 0.00000 2.56887 R8 2.49573 0.00000 0.00000 0.00000 0.00000 2.49573 R9 2.55401 0.00000 0.00000 -0.00000 0.00000 2.55401 R10 2.49502 0.00000 -0.00000 0.00000 -0.00000 2.49502 R11 2.54382 -0.00000 -0.00000 -0.00000 -0.00000 2.54382 R12 2.71912 0.00000 0.00000 0.00000 0.00000 2.71912 R13 2.53811 0.00000 -0.00000 -0.00000 -0.00000 2.53811 R14 2.52570 0.00000 0.00000 0.00000 0.00000 2.52570 R15 2.19766 -0.00000 -0.00000 -0.00000 -0.00000 2.19766 R16 2.04383 0.00000 0.00000 0.00000 0.00000 2.04383 R17 2.04018 -0.00000 -0.00000 0.00000 -0.00000 2.04018 R18 2.92954 0.00000 0.00000 0.00000 0.00000 2.92954 R19 2.05532 0.00000 0.00000 0.00000 0.00000 2.05532 R20 2.06432 0.00000 0.00000 0.00000 0.00000 2.06432 R21 2.94746 -0.00000 -0.00000 -0.00000 -0.00000 2.94746 R22 2.79071 -0.00000 -0.00000 -0.00000 -0.00000 2.79071 R23 2.64003 -0.00000 -0.00000 -0.00000 -0.00000 2.64003 R24 2.63683 0.00000 0.00000 0.00000 0.00000 2.63683 R25 2.62386 0.00000 0.00000 0.00000 0.00000 2.62386 R26 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 R27 2.64112 -0.00000 -0.00000 -0.00000 -0.00000 2.64112 R28 2.61929 0.00000 0.00000 0.00000 0.00000 2.61929 R29 2.06126 0.00000 0.00000 0.00000 0.00000 2.06126 R30 2.58920 0.00000 0.00000 -0.00000 0.00000 2.58920 R31 2.60899 0.00000 0.00000 -0.00000 0.00000 2.60899 R32 2.04987 0.00000 0.00000 0.00000 0.00000 2.04987 R33 2.65841 -0.00000 0.00000 0.00000 0.00000 2.65841 R34 2.04530 -0.00000 -0.00000 0.00000 -0.00000 2.04530 R35 2.77629 -0.00000 0.00000 -0.00000 0.00000 2.77629 R36 2.64939 0.00000 0.00000 0.00000 0.00000 2.64939 R37 2.65121 -0.00000 0.00000 -0.00000 0.00000 2.65121 R38 2.62068 0.00000 -0.00000 -0.00000 -0.00000 2.62068 R39 2.05006 0.00000 -0.00000 0.00000 -0.00000 2.05006 R40 2.64897 -0.00000 -0.00000 -0.00000 -0.00000 2.64897 R41 2.05000 0.00000 -0.00000 -0.00000 -0.00000 2.05000 R42 2.65072 -0.00000 -0.00000 -0.00000 -0.00000 2.65072 R43 2.70192 -0.00000 0.00000 -0.00000 0.00000 2.70192 R44 2.61841 0.00000 -0.00000 0.00000 -0.00000 2.61841 R45 2.05035 0.00000 -0.00000 -0.00000 -0.00000 2.05035 R46 2.04959 0.00000 -0.00000 0.00000 -0.00000 2.04959 A1 1.55080 0.00000 0.00000 0.00000 0.00000 1.55080 A2 1.90320 -0.00000 -0.00000 -0.00000 -0.00000 1.90320 A3 1.78726 -0.00000 -0.00000 -0.00000 -0.00000 1.78726 A4 1.78478 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000211 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-1.552469D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.179893 5.338938 7.760169 2 9 0 -0.061041 7.397883 1.226794 3 9 0 2.934718 10.140174 4.857468 4 8 0 2.661476 5.911315 5.074923 5 1 0 1.713626 5.731438 5.007336 6 7 0 4.870034 6.188631 1.586734 7 7 0 4.825230 8.208539 2.605711 8 7 0 4.671881 7.215133 3.509177 9 7 0 1.846646 7.719291 8.777371 10 7 0 -0.025812 9.143478 16.002366 11 6 0 4.943380 7.541229 1.472598 12 6 0 4.690183 6.022823 2.884566 13 6 0 4.371247 7.507038 4.885706 14 6 0 2.860152 7.304907 5.166781 15 6 0 2.030702 8.087293 4.102526 16 6 0 1.298412 7.379711 3.146069 17 6 0 0.639462 8.090046 2.151532 18 6 0 0.644377 9.487200 2.115839 19 6 0 1.402441 10.183580 3.044053 20 6 0 2.091600 9.477119 3.994458 21 6 0 2.493524 7.835870 6.495139 22 6 0 2.160699 7.110815 7.621918 23 6 0 1.773958 5.495166 9.386060 24 6 0 1.637726 6.843125 9.764811 25 6 0 1.283022 7.313429 11.110693 26 6 0 1.204649 6.432247 12.198339 27 6 0 0.867103 6.898776 13.459939 28 6 0 0.604316 8.262999 13.646521 29 6 0 0.682396 9.154109 12.566059 30 6 0 1.020295 8.677111 11.309797 31 6 0 0.256853 8.748327 14.945765 32 1 0 5.096233 8.049270 0.530114 33 1 0 4.570255 5.088897 3.412743 34 1 0 1.273179 6.296693 3.121390 35 1 0 0.015170 9.983949 1.376163 36 1 0 2.489332 8.913801 6.616444 37 1 0 1.638038 4.616490 10.003222 38 1 0 1.415252 5.375343 12.073882 39 1 0 0.808977 6.215305 14.300361 40 1 0 0.477557 10.208792 12.717415 41 1 0 1.083278 9.355897 10.466217 42 1 0 4.660306 8.537870 5.077461 43 1 0 4.934274 6.835953 5.538368 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.207358 0.000000 3 F 5.661033 5.447616 0.000000 4 O 2.787486 4.942679 4.243253 0.000000 5 H 2.819495 4.496551 4.577169 0.967132 0.000000 6 N 6.787498 5.089926 5.482503 4.137886 4.676800 7 N 6.465357 5.141422 3.517905 4.007003 4.646064 8 N 5.272670 5.257682 3.659439 2.862382 3.632782 9 N 2.609949 7.794471 4.733944 4.200101 4.264085 10 N 9.342027 14.878369 11.574407 11.708006 11.642953 11 C 7.212523 5.012504 4.716628 4.565135 5.118694 12 C 5.526369 5.216620 4.891480 2.987600 3.667554 13 C 4.214881 5.748454 2.999636 2.346370 3.198515 14 C 3.324672 4.905660 2.853064 1.410677 1.953394 15 C 4.577560 3.622224 2.366750 2.465423 2.543476 16 C 5.121687 2.352033 3.636831 2.781116 2.520619 17 C 6.434154 1.350900 4.097965 4.169128 3.856485 18 C 7.171077 2.377659 3.631606 5.060812 4.858991 19 C 6.805640 3.633775 2.374496 4.895085 4.875745 20 C 5.595794 4.076401 1.376691 3.769234 3.898578 21 C 2.816617 5.871379 2.861195 2.397735 2.692663 22 C 1.777366 6.776145 4.173525 2.859504 2.989748 23 C 1.683066 8.576781 6.590266 4.421173 4.385509 24 C 2.564198 8.723032 6.052664 4.889926 4.886223 25 C 3.991116 9.975224 7.058429 6.347958 6.319738 26 C 4.673733 11.086443 8.404181 7.289497 7.242977 27 C 6.053419 12.278451 9.422537 8.631531 8.574717 28 C 6.758825 12.467587 9.284504 9.123300 9.070550 29 C 6.316218 11.498519 8.091209 8.399380 8.361364 30 C 5.008785 10.221186 6.887534 7.015465 6.991331 31 C 8.182591 13.788941 10.530049 10.548192 10.487906 32 H 8.253765 5.244726 5.269727 5.581594 6.071235 33 H 4.967541 5.617712 5.502509 2.661326 3.334055 34 H 4.822623 2.565590 4.532883 2.427381 2.017498 35 H 8.186432 2.591497 4.546169 6.104925 5.844143 36 H 3.766099 6.152294 2.190059 3.379474 3.649435 37 H 2.418021 9.362088 7.659716 5.197318 5.119345 38 H 4.381110 11.132359 8.780036 7.129219 7.081801 39 H 6.739550 13.155742 10.444692 9.414502 9.349482 40 H 7.154559 11.841692 8.235358 9.035789 9.001104 41 H 4.966006 9.513686 5.958271 6.589530 6.582813 42 H 4.856185 6.198252 2.365043 3.300624 4.069877 43 H 3.842404 6.622583 3.921700 2.497068 3.445943 6 7 8 9 10 6 N 0.000000 7 N 2.262819 0.000000 8 N 2.188323 1.351526 0.000000 9 N 7.949155 6.870278 5.999167 0.000000 10 N 15.508413 14.278553 13.485793 7.598352 0.000000 11 C 1.359385 1.320306 2.080313 7.936069 15.439373 12 C 1.320684 2.207566 1.346134 6.759354 14.284809 13 C 3.587507 2.428288 1.438896 4.643675 12.066159 14 C 4.254696 3.352187 2.457250 3.772966 11.363056 15 C 4.242162 3.172466 2.844039 4.692918 12.122333 16 C 4.075129 3.662975 3.396944 5.668107 13.044110 17 C 4.672485 4.212004 4.343856 6.745110 13.906758 18 C 5.386714 4.399373 4.829542 6.996211 13.906938 19 C 5.487040 3.975980 4.440413 6.256276 13.078211 20 C 4.932645 3.318229 3.465535 5.101591 12.197730 21 C 5.696809 4.550097 3.747869 2.375001 9.921908 22 C 6.679399 5.785072 4.819913 1.343110 8.896317 23 C 8.419980 7.914909 6.774511 2.307058 7.766908 24 C 8.818000 7.954699 6.962575 1.336544 6.853180 25 C 10.239025 9.256521 8.323286 2.434499 5.384291 26 C 11.229450 10.405879 9.388085 3.711019 4.830676 27 C 12.549930 11.627403 10.658052 4.853780 3.507125 28 C 12.959082 11.820261 10.973097 5.054465 2.592742 29 C 12.119239 10.828929 10.084778 4.215250 3.508544 30 C 10.749464 9.510951 8.736197 2.830804 4.830326 31 C 14.363049 13.169600 12.354703 6.452552 1.162949 32 H 2.151649 2.099265 3.122608 8.870511 16.334725 33 H 2.152577 3.232410 2.130846 6.566297 14.002217 34 H 3.912060 4.066712 3.541905 5.860271 13.255607 35 H 6.165913 5.272622 5.822461 7.953669 14.650388 36 H 6.196150 4.694656 4.159820 2.551374 9.719786 37 H 9.151759 8.819533 7.624288 3.342693 7.697516 38 H 11.071460 10.454722 9.345835 4.067822 5.631030 39 H 13.346505 12.524699 11.505274 5.817400 3.488251 40 H 12.623297 11.187038 10.552062 4.857568 3.489867 41 H 10.159543 8.781013 8.115501 2.472531 5.650146 42 H 4.212848 2.499041 2.051654 4.719756 11.902942 43 H 4.004817 3.239808 2.080923 4.561237 11.807726 11 12 13 14 15 11 C 0.000000 12 C 2.088856 0.000000 13 C 3.460898 2.511807 0.000000 14 C 4.247667 3.193941 1.550248 0.000000 15 C 3.962121 3.580266 2.535393 1.559728 0.000000 16 C 4.014023 3.662464 3.533392 2.554975 1.397043 17 C 4.391568 4.606419 4.662814 3.826178 2.396234 18 C 4.762562 5.381579 5.048045 4.356639 2.797957 19 C 4.689323 5.305336 4.401065 3.862338 2.430946 20 C 4.270842 4.462808 3.142027 2.585250 1.395351 21 C 5.595938 4.598770 2.494844 1.476778 2.449901 22 C 6.763336 5.479464 3.539827 2.560197 3.654659 23 C 8.766669 7.145083 5.571958 4.717764 5.890736 24 C 8.954077 7.571536 5.631925 4.780109 5.810667 25 C 10.312274 8.996865 6.951624 6.149594 7.090296 26 C 11.412689 9.953037 8.040965 7.276334 8.304440 27 C 12.677741 11.279262 9.282589 8.538949 9.504089 28 C 12.944220 11.727420 9.566249 8.826819 9.651595 29 C 11.992591 10.936115 8.678035 7.931676 8.636401 30 C 10.651353 9.565450 7.339407 6.557794 7.301613 31 C 14.315964 13.136030 10.939552 10.221993 11.007240 32 H 1.081548 3.132860 4.448686 5.201233 4.707554 33 H 3.149177 1.079616 2.838420 3.303302 3.989425 34 H 4.211622 3.436133 3.765072 2.778237 2.177778 35 H 5.501221 6.310432 6.117792 5.444260 3.884936 36 H 5.862206 5.208494 2.918226 2.197173 2.685747 37 H 9.604734 7.872015 6.481872 5.666772 6.857030 38 H 11.380948 9.776908 8.059274 7.315668 8.442510 39 H 13.542631 12.059070 10.148599 9.424268 10.439960 40 H 12.389729 11.487100 9.154013 8.433349 9.007182 41 H 9.953823 9.033304 6.735809 5.953811 6.557708 42 H 3.750795 3.336936 1.087630 2.183743 2.840482 43 H 4.126497 2.786292 1.092393 2.158699 3.472496 16 17 18 19 20 16 C 0.000000 17 C 1.388488 0.000000 18 C 2.435292 1.397618 0.000000 19 C 2.807653 2.400337 1.386069 0.000000 20 C 2.397505 2.725629 2.371448 1.370145 0.000000 21 C 3.585058 4.729596 5.032345 4.314186 3.018054 22 C 4.566078 5.761787 6.185737 5.565402 4.331586 23 C 6.535682 7.769098 8.370687 7.895588 6.710158 24 C 6.649120 7.779033 8.153811 7.508834 6.359316 25 C 7.964914 9.015757 9.275804 8.562868 7.481722 26 C 9.102201 10.198337 10.550044 9.895078 8.795544 27 C 10.334081 11.373259 11.637789 10.934679 9.886485 28 C 10.560372 11.496344 11.595555 10.804535 9.841160 29 C 9.605424 10.468833 10.455596 9.604524 8.692672 30 C 8.270855 9.184961 9.237230 8.410589 7.436525 31 C 11.924377 12.816869 12.857025 12.042552 11.127828 32 H 4.659933 4.742729 4.939756 4.951694 4.802942 33 H 4.002986 5.103792 6.036518 6.010556 5.073324 34 H 1.083593 2.135026 3.403800 3.889805 3.398112 35 H 3.400196 2.139580 1.090771 2.178584 3.379927 36 H 3.976835 4.902656 4.897763 3.944065 2.711149 37 H 7.400762 8.643598 9.323196 8.915045 7.741878 38 H 9.150792 10.316226 10.801122 10.230207 9.086205 39 H 11.225578 12.293797 12.617248 11.950057 10.885595 40 H 10.014398 10.777439 10.627414 9.717509 8.901150 41 H 7.585259 8.422194 8.362935 7.474988 6.550960 42 H 4.046472 4.992875 5.079382 4.178134 2.941655 43 H 4.386144 5.611491 6.094754 5.468278 4.176148 21 22 23 24 25 21 C 0.000000 22 C 1.380619 0.000000 23 C 3.788680 2.423239 0.000000 24 C 3.522597 2.221969 1.406771 0.000000 25 C 4.800167 3.603182 2.553715 1.469149 0.000000 26 C 6.013140 4.724205 3.018467 2.505681 1.401998 27 C 7.213309 5.983379 4.403293 3.775040 2.421545 28 C 7.409036 6.328166 5.213491 4.260475 2.791549 29 C 6.471013 5.550221 4.969081 3.755035 2.422177 30 C 5.104804 4.165843 3.793883 2.476228 1.402959 31 C 8.789104 7.742403 6.617777 5.690245 4.221342 32 H 6.511617 7.732513 9.797385 9.934570 11.270790 33 H 4.621670 5.254643 6.607938 7.212892 8.660998 34 H 3.903907 4.658889 6.335560 6.675816 8.053746 35 H 6.079506 7.201919 9.348847 9.103124 10.173504 36 H 1.084743 2.090392 4.457533 3.863307 4.920838 37 H 4.837655 3.487899 1.082328 2.239363 2.937007 38 H 6.191869 4.836066 2.714298 2.745122 2.168271 39 H 8.147725 6.872458 5.059658 4.653192 3.406549 40 H 6.957845 6.196331 5.915813 4.625102 3.407851 41 H 4.479815 3.780379 4.068049 2.667096 2.151028 42 H 2.682826 3.841717 6.012743 5.829185 7.021766 43 H 2.805799 3.479864 5.156554 5.360047 6.679105 26 27 28 29 30 26 C 0.000000 27 C 1.386802 0.000000 28 C 2.410246 1.401775 0.000000 29 C 2.795800 2.433036 1.402701 0.000000 30 C 2.421344 2.794468 2.409317 1.385604 0.000000 31 C 3.716301 2.449678 1.429793 2.451274 3.715935 32 H 12.405913 13.652456 13.865899 12.867269 11.541622 33 H 9.503609 10.859795 11.425139 10.743584 9.372351 34 H 9.078220 10.364024 10.728100 9.885122 8.531140 35 H 11.452027 12.500468 12.404452 11.240444 10.069517 36 H 6.242281 7.316104 7.307449 6.222595 4.923581 37 H 2.881551 4.213320 5.257303 5.298242 4.310150 38 H 1.084846 2.131307 3.386646 3.880514 3.411963 39 H 2.149911 1.084814 2.159269 3.414732 3.879254 40 H 3.880772 3.414570 2.159957 1.084999 2.149884 41 H 3.400398 3.878987 3.396787 2.147268 1.084594 42 H 8.190367 9.345638 9.484482 8.501919 7.218801 43 H 7.643841 8.904893 9.301997 8.534680 7.212385 31 32 33 34 35 31 C 0.000000 32 H 15.222328 0.000000 33 H 12.845523 4.165335 0.000000 34 H 12.118551 4.939836 3.523403 0.000000 35 H 13.627885 5.502362 6.989849 4.268988 0.000000 36 H 8.624902 6.677332 5.405907 4.532514 5.892981 37 H 6.588511 10.652834 7.228795 7.093364 10.289288 38 H 4.578933 12.407985 9.222333 9.000900 11.732036 39 H 2.671627 14.538352 11.573946 11.188901 13.485832 40 H 2.673426 13.210830 11.381583 10.393326 11.352901 41 H 4.595483 10.795241 8.950854 7.958724 9.174115 42 H 10.808242 4.594250 3.830771 4.507962 6.112940 43 H 10.678697 5.155674 2.775427 4.419978 7.171570 36 37 38 39 40 36 H 0.000000 37 H 5.537314 0.000000 38 H 6.592266 2.216557 0.000000 39 H 8.315531 4.659287 2.455669 0.000000 40 H 6.553327 6.323559 4.965444 4.308537 0.000000 41 H 4.122280 4.794174 4.305764 4.963790 2.482382 42 H 2.687550 6.983870 8.335578 10.261039 8.868837 43 H 3.384885 5.977132 7.565041 9.704422 9.098192 41 42 43 41 H 0.000000 42 H 6.519432 0.000000 43 H 6.742699 1.784381 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3401751 0.0577694 0.0549409 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.1072604867 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2815.0624983978 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.00D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-19779.chk" B after Tr= 0.000048 -0.000027 0.000014 Rot= 1.000000 0.000000 -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= 36582192. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1479. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2644 621. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1479. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2532 350. Error on total polarization charges = 0.01016 SCF Done: E(RAPFD) = -1753.59186300 A.U. after 5 cycles NFock= 5 Conv=0.74D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000603 -0.000000123 -0.000000324 2 9 0.000000053 0.000001386 -0.000000063 3 9 0.000000676 0.000000063 0.000000345 4 8 -0.000000405 0.000000121 -0.000000229 5 1 -0.000000451 0.000000390 -0.000000269 6 7 -0.000000274 0.000000045 -0.000000154 7 7 0.000000242 -0.000000087 0.000000140 8 7 -0.000000038 -0.000000185 -0.000000010 9 7 -0.000000001 -0.000000191 0.000000031 10 7 0.000000242 -0.000000708 0.000000181 11 6 0.000000084 0.000000034 0.000000039 12 6 -0.000000342 -0.000000088 -0.000000168 13 6 0.000000025 -0.000000297 0.000000026 14 6 -0.000000045 0.000000041 -0.000000020 15 6 0.000000181 0.000000467 0.000000068 16 6 -0.000000000 0.000000748 -0.000000059 17 6 0.000000208 0.000001039 0.000000038 18 6 0.000000580 0.000001074 0.000000235 19 6 0.000000773 0.000000736 0.000000385 20 6 0.000000567 0.000000466 0.000000280 21 6 0.000000071 -0.000000022 0.000000047 22 6 -0.000000135 -0.000000103 -0.000000076 23 6 -0.000000596 -0.000000236 -0.000000300 24 6 -0.000000245 -0.000000256 -0.000000107 25 6 -0.000000143 -0.000000361 -0.000000066 26 6 -0.000000389 -0.000000488 -0.000000176 27 6 -0.000000286 -0.000000587 -0.000000123 28 6 0.000000059 -0.000000545 0.000000057 29 6 0.000000303 -0.000000410 0.000000183 30 6 0.000000198 -0.000000324 0.000000136 31 6 0.000000161 -0.000000627 0.000000142 32 1 0.000000233 0.000000131 0.000000117 33 1 -0.000000593 -0.000000137 -0.000000311 34 1 -0.000000271 0.000000763 -0.000000198 35 1 0.000000717 0.000001346 0.000000291 36 1 0.000000352 -0.000000042 0.000000191 37 1 -0.000000832 -0.000000300 -0.000000427 38 1 -0.000000665 -0.000000532 -0.000000324 39 1 -0.000000485 -0.000000685 -0.000000216 40 1 0.000000576 -0.000000377 0.000000339 41 1 0.000000393 -0.000000220 0.000000230 42 1 0.000000278 -0.000000389 0.000000178 43 1 -0.000000175 -0.000000528 -0.000000058 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001386 RMS 0.000000402 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000045 RMS 0.000000010 Search for a local minimum. Step number 39 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 39 DE= 1.09D-11 DEPred=-1.55D-11 R=-7.03D-01 Trust test=-7.03D-01 RLast= 1.12D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 0 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00039 0.00326 0.00543 0.00648 0.01079 Eigenvalues --- 0.01221 0.01433 0.01563 0.01570 0.01795 Eigenvalues --- 0.01829 0.01853 0.01909 0.02011 0.02052 Eigenvalues --- 0.02063 0.02094 0.02123 0.02129 0.02164 Eigenvalues --- 0.02167 0.02181 0.02195 0.02200 0.02246 Eigenvalues --- 0.02289 0.02347 0.02421 0.02452 0.02483 Eigenvalues --- 0.02577 0.03877 0.04496 0.05406 0.05494 Eigenvalues --- 0.05670 0.06438 0.06551 0.07174 0.07363 Eigenvalues --- 0.07739 0.08454 0.09195 0.11724 0.12855 Eigenvalues --- 0.15228 0.15591 0.15800 0.15875 0.15961 Eigenvalues --- 0.16000 0.16005 0.16005 0.16024 0.16085 Eigenvalues --- 0.16135 0.16637 0.18834 0.20976 0.22010 Eigenvalues --- 0.22934 0.23050 0.23405 0.23759 0.23915 Eigenvalues --- 0.24089 0.24665 0.24837 0.24851 0.25002 Eigenvalues --- 0.25082 0.25549 0.25722 0.25879 0.26227 Eigenvalues --- 0.27234 0.29801 0.32724 0.34028 0.34387 Eigenvalues --- 0.34859 0.34937 0.35028 0.35275 0.35288 Eigenvalues --- 0.35313 0.35386 0.35436 0.35606 0.35732 Eigenvalues --- 0.35906 0.36323 0.36387 0.37646 0.40175 Eigenvalues --- 0.40915 0.41172 0.41542 0.41787 0.42346 Eigenvalues --- 0.43585 0.44030 0.44594 0.44794 0.45430 Eigenvalues --- 0.45916 0.46435 0.46598 0.46942 0.48262 Eigenvalues --- 0.48731 0.51471 0.52020 0.52388 0.53182 Eigenvalues --- 0.53510 0.54031 0.55387 0.56321 0.58184 Eigenvalues --- 0.59925 0.67541 1.26337 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 39 38 37 36 35 34 33 32 31 30 RFO step: Lambda=-2.54431832D-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: 0.66358 0.33642 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001162 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35873 -0.00000 0.00000 0.00000 0.00000 3.35873 R2 3.18053 0.00000 0.00000 -0.00000 0.00000 3.18053 R3 2.55283 -0.00000 0.00000 -0.00000 0.00000 2.55283 R4 2.60157 -0.00000 0.00000 -0.00000 -0.00000 2.60157 R5 1.82761 -0.00000 -0.00000 0.00000 0.00000 1.82761 R6 2.66579 0.00000 -0.00000 0.00000 0.00000 2.66579 R7 2.56887 -0.00000 -0.00000 -0.00000 -0.00000 2.56887 R8 2.49573 0.00000 -0.00000 0.00000 0.00000 2.49573 R9 2.55401 -0.00000 -0.00000 0.00000 0.00000 2.55401 R10 2.49502 0.00000 0.00000 0.00000 0.00000 2.49502 R11 2.54382 -0.00000 0.00000 -0.00000 -0.00000 2.54382 R12 2.71912 -0.00000 -0.00000 0.00000 0.00000 2.71912 R13 2.53811 0.00000 0.00000 0.00000 0.00000 2.53811 R14 2.52570 -0.00000 -0.00000 0.00000 -0.00000 2.52570 R15 2.19766 0.00000 0.00000 0.00000 0.00000 2.19766 R16 2.04383 -0.00000 -0.00000 0.00000 0.00000 2.04383 R17 2.04018 0.00000 0.00000 -0.00000 -0.00000 2.04018 R18 2.92954 0.00000 -0.00000 0.00000 0.00000 2.92954 R19 2.05532 0.00000 -0.00000 0.00000 0.00000 2.05532 R20 2.06432 -0.00000 -0.00000 0.00000 0.00000 2.06432 R21 2.94746 0.00000 0.00000 -0.00000 -0.00000 2.94746 R22 2.79071 0.00000 0.00000 -0.00000 0.00000 2.79071 R23 2.64003 0.00000 0.00000 -0.00000 0.00000 2.64003 R24 2.63683 -0.00000 -0.00000 0.00000 -0.00000 2.63683 R25 2.62386 -0.00000 -0.00000 0.00000 0.00000 2.62386 R26 2.04769 0.00000 -0.00000 0.00000 -0.00000 2.04769 R27 2.64112 0.00000 0.00000 -0.00000 0.00000 2.64112 R28 2.61929 0.00000 -0.00000 0.00000 0.00000 2.61929 R29 2.06126 0.00000 -0.00000 0.00000 0.00000 2.06126 R30 2.58920 -0.00000 -0.00000 -0.00000 -0.00000 2.58920 R31 2.60899 -0.00000 -0.00000 0.00000 -0.00000 2.60899 R32 2.04987 0.00000 -0.00000 0.00000 -0.00000 2.04987 R33 2.65841 -0.00000 -0.00000 -0.00000 -0.00000 2.65841 R34 2.04530 0.00000 0.00000 -0.00000 0.00000 2.04530 R35 2.77629 -0.00000 -0.00000 -0.00000 -0.00000 2.77629 R36 2.64939 -0.00000 -0.00000 -0.00000 -0.00000 2.64939 R37 2.65121 -0.00000 -0.00000 -0.00000 -0.00000 2.65121 R38 2.62068 -0.00000 0.00000 0.00000 0.00000 2.62068 R39 2.05006 0.00000 0.00000 0.00000 0.00000 2.05006 R40 2.64897 0.00000 0.00000 -0.00000 0.00000 2.64897 R41 2.05000 0.00000 0.00000 0.00000 0.00000 2.05000 R42 2.65072 0.00000 0.00000 -0.00000 0.00000 2.65072 R43 2.70192 0.00000 -0.00000 0.00000 0.00000 2.70192 R44 2.61841 -0.00000 0.00000 0.00000 0.00000 2.61841 R45 2.05035 0.00000 0.00000 0.00000 0.00000 2.05035 R46 2.04959 -0.00000 0.00000 0.00000 0.00000 2.04959 A1 1.55080 -0.00000 -0.00000 0.00000 -0.00000 1.55080 A2 1.90320 -0.00000 0.00000 -0.00000 -0.00000 1.90320 A3 1.78726 -0.00000 0.00000 -0.00000 -0.00000 1.78726 A4 1.78478 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000071 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-2.759214D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.179888 5.338938 7.760168 2 9 0 -0.061040 7.397892 1.226793 3 9 0 2.934725 10.140173 4.857469 4 8 0 2.661471 5.911315 5.074923 5 1 0 1.713620 5.731441 5.007336 6 7 0 4.870030 6.188627 1.586734 7 7 0 4.825233 8.208534 2.605713 8 7 0 4.671881 7.215128 3.509177 9 7 0 1.846646 7.719291 8.777372 10 7 0 -0.025813 9.143477 16.002367 11 6 0 4.943381 7.541225 1.472599 12 6 0 4.690179 6.022819 2.884565 13 6 0 4.371246 7.507033 4.885707 14 6 0 2.860150 7.304906 5.166781 15 6 0 2.030703 8.087295 4.102526 16 6 0 1.298413 7.379716 3.146068 17 6 0 0.639464 8.090053 2.151531 18 6 0 0.644384 9.487207 2.115839 19 6 0 1.402449 10.183585 3.044053 20 6 0 2.091606 9.477121 3.994458 21 6 0 2.493524 7.835870 6.495139 22 6 0 2.160697 7.110815 7.621918 23 6 0 1.773955 5.495167 9.386060 24 6 0 1.637725 6.843126 9.764811 25 6 0 1.283021 7.313430 11.110693 26 6 0 1.204669 6.432250 12.198343 27 6 0 0.867123 6.898779 13.459943 28 6 0 0.604316 8.262998 13.646521 29 6 0 0.682375 9.154105 12.566055 30 6 0 1.020275 8.677108 11.309793 31 6 0 0.256853 8.748327 14.945765 32 1 0 5.096237 8.049266 0.530115 33 1 0 4.570247 5.088893 3.412741 34 1 0 1.273176 6.296698 3.121388 35 1 0 0.015178 9.983958 1.376163 36 1 0 2.489334 8.913801 6.616444 37 1 0 1.638032 4.616491 10.003221 38 1 0 1.415290 5.375349 12.073889 39 1 0 0.809014 6.215310 14.300368 40 1 0 0.477521 10.208786 12.717409 41 1 0 1.083242 9.355892 10.466210 42 1 0 4.660309 8.537864 5.077463 43 1 0 4.934272 6.835945 5.538368 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.207360 0.000000 3 F 5.661033 5.447616 0.000000 4 O 2.787486 4.942679 4.243253 0.000000 5 H 2.819495 4.496552 4.577169 0.967132 0.000000 6 N 6.787498 5.089924 5.482503 4.137886 4.676801 7 N 6.465357 5.141422 3.517905 4.007004 4.646065 8 N 5.272669 5.257682 3.659438 2.862383 3.632783 9 N 2.609949 7.794473 4.733944 4.200101 4.264084 10 N 9.342027 14.878370 11.574409 11.708006 11.642952 11 C 7.212523 5.012504 4.716628 4.565135 5.118695 12 C 5.526369 5.216619 4.891479 2.987600 3.667555 13 C 4.214880 5.748454 2.999636 2.346370 3.198515 14 C 3.324672 4.905660 2.853064 1.410677 1.953394 15 C 4.577561 3.622224 2.366750 2.465423 2.543476 16 C 5.121688 2.352033 3.636831 2.781116 2.520619 17 C 6.434155 1.350900 4.097965 4.169128 3.856486 18 C 7.171078 2.377659 3.631606 5.060812 4.858991 19 C 6.805641 3.633775 2.374496 4.895085 4.875745 20 C 5.595795 4.076401 1.376691 3.769234 3.898578 21 C 2.816617 5.871379 2.861195 2.397735 2.692662 22 C 1.777366 6.776146 4.173525 2.859504 2.989748 23 C 1.683066 8.576783 6.590266 4.421173 4.385509 24 C 2.564198 8.723034 6.052663 4.889926 4.886223 25 C 3.991116 9.975225 7.058429 6.347958 6.319737 26 C 4.673732 11.086451 8.404178 7.289496 7.242979 27 C 6.053419 12.278459 9.422535 8.631531 8.574719 28 C 6.758824 12.467588 9.284505 9.123300 9.070549 29 C 6.316217 11.498514 8.091212 8.399380 8.361360 30 C 5.008784 10.221180 6.887537 7.015465 6.991327 31 C 8.182591 13.788942 10.530050 10.548192 10.487905 32 H 8.253765 5.244726 5.269726 5.581595 6.071237 33 H 4.967540 5.617710 5.502509 2.661325 3.334054 34 H 4.822625 2.565590 4.532883 2.427381 2.017499 35 H 8.186434 2.591497 4.546169 6.104925 5.844144 36 H 3.766099 6.152294 2.190059 3.379473 3.649435 37 H 2.418021 9.362090 7.659716 5.197319 5.119346 38 H 4.381110 11.132373 8.780031 7.129218 7.081806 39 H 6.739550 13.155754 10.444689 9.414502 9.349486 40 H 7.154558 11.841682 8.235364 9.035789 9.001099 41 H 4.966005 9.513673 5.958277 6.589529 6.582806 42 H 4.856184 6.198252 2.365043 3.300624 4.069877 43 H 3.842402 6.622582 3.921700 2.497068 3.445943 6 7 8 9 10 6 N 0.000000 7 N 2.262819 0.000000 8 N 2.188323 1.351526 0.000000 9 N 7.949155 6.870277 5.999167 0.000000 10 N 15.508414 14.278554 13.485794 7.598352 0.000000 11 C 1.359385 1.320306 2.080313 7.936069 15.439374 12 C 1.320684 2.207566 1.346134 6.759354 14.284810 13 C 3.587507 2.428288 1.438896 4.643675 12.066160 14 C 4.254696 3.352188 2.457250 3.772966 11.363056 15 C 4.242161 3.172467 2.844039 4.692919 12.122334 16 C 4.075128 3.662975 3.396943 5.668108 13.044111 17 C 4.672484 4.212004 4.343855 6.745111 13.906759 18 C 5.386713 4.399373 4.829541 6.996212 13.906939 19 C 5.487039 3.975980 4.440412 6.256276 13.078212 20 C 4.932644 3.318229 3.465534 5.101591 12.197731 21 C 5.696809 4.550097 3.747869 2.375001 9.921909 22 C 6.679399 5.785072 4.819913 1.343110 8.896317 23 C 8.419980 7.914908 6.774510 2.307058 7.766907 24 C 8.817999 7.954699 6.962574 1.336544 6.853180 25 C 10.239024 9.256520 8.323285 2.434499 5.384291 26 C 11.229447 10.405874 9.388080 3.711018 4.830676 27 C 12.549927 11.627399 10.658048 4.853780 3.507125 28 C 12.959082 11.820261 10.973097 5.054465 2.592742 29 C 12.119242 10.828934 10.084782 4.215251 3.508544 30 C 10.749467 9.510956 8.736202 2.830806 4.830326 31 C 14.363049 13.169600 12.354704 6.452552 1.162949 32 H 2.151649 2.099265 3.122608 8.870511 16.334726 33 H 2.152577 3.232410 2.130846 6.566297 14.002217 34 H 3.912059 4.066712 3.541904 5.860272 13.255607 35 H 6.165911 5.272622 5.822460 7.953671 14.650390 36 H 6.196150 4.694656 4.159821 2.551374 9.719787 37 H 9.151759 8.819533 7.624287 3.342693 7.697515 38 H 11.071453 10.454712 9.345825 4.067820 5.631030 39 H 13.346500 12.524692 11.505267 5.817399 3.488251 40 H 12.623302 11.187046 10.552069 4.857569 3.489867 41 H 10.159549 8.781022 8.115510 2.472534 5.650146 42 H 4.212848 2.499041 2.051654 4.719755 11.902942 43 H 4.004817 3.239808 2.080923 4.561237 11.807727 11 12 13 14 15 11 C 0.000000 12 C 2.088856 0.000000 13 C 3.460898 2.511807 0.000000 14 C 4.247667 3.193941 1.550248 0.000000 15 C 3.962121 3.580265 2.535393 1.559728 0.000000 16 C 4.014023 3.662462 3.533392 2.554975 1.397043 17 C 4.391567 4.606418 4.662813 3.826178 2.396234 18 C 4.762561 5.381578 5.048045 4.356639 2.797957 19 C 4.689322 5.305335 4.401065 3.862338 2.430946 20 C 4.270842 4.462807 3.142027 2.585250 1.395351 21 C 5.595938 4.598770 2.494844 1.476778 2.449901 22 C 6.763336 5.479464 3.539826 2.560196 3.654659 23 C 8.766669 7.145083 5.571957 4.717764 5.890737 24 C 8.954076 7.571536 5.631924 4.780109 5.810667 25 C 10.312274 8.996865 6.951624 6.149594 7.090296 26 C 11.412685 9.953033 8.040958 7.276332 8.304442 27 C 12.677738 11.279258 9.282584 8.538948 9.504090 28 C 12.944220 11.727420 9.566249 8.826819 9.651596 29 C 11.992595 10.936119 8.678040 7.931677 8.636400 30 C 10.651356 9.565454 7.339412 6.557795 7.301612 31 C 14.315965 13.136031 10.939553 10.221993 11.007240 32 H 1.081548 3.132860 4.448686 5.201233 4.707554 33 H 3.149177 1.079616 2.838420 3.303302 3.989424 34 H 4.211622 3.436132 3.765072 2.778237 2.177778 35 H 5.501220 6.310430 6.117792 5.444260 3.884936 36 H 5.862206 5.208494 2.918226 2.197173 2.685747 37 H 9.604734 7.872015 6.481871 5.666772 6.857031 38 H 11.380940 9.776900 8.059263 7.315665 8.442512 39 H 13.542625 12.059064 10.148590 9.424266 10.439963 40 H 12.389735 11.487106 9.154022 8.433352 9.007181 41 H 9.953830 9.033311 6.735820 5.953814 6.557705 42 H 3.750795 3.336936 1.087630 2.183743 2.840482 43 H 4.126497 2.786292 1.092393 2.158699 3.472496 16 17 18 19 20 16 C 0.000000 17 C 1.388488 0.000000 18 C 2.435292 1.397618 0.000000 19 C 2.807653 2.400337 1.386069 0.000000 20 C 2.397505 2.725629 2.371448 1.370145 0.000000 21 C 3.585058 4.729596 5.032346 4.314186 3.018054 22 C 4.566079 5.761788 6.185738 5.565402 4.331587 23 C 6.535684 7.769100 8.370689 7.895589 6.710159 24 C 6.649121 7.779035 8.153813 7.508835 6.359317 25 C 7.964916 9.015759 9.275806 8.562869 7.481722 26 C 9.102206 10.198343 10.550050 9.895082 8.795545 27 C 10.334085 11.373264 11.637794 10.934682 9.886486 28 C 10.560373 11.496345 11.595556 10.804536 9.841161 29 C 9.605421 10.468829 10.455593 9.604523 8.692672 30 C 8.270852 9.184956 9.237226 8.410588 7.436525 31 C 11.924378 12.816870 12.857026 12.042554 11.127829 32 H 4.659933 4.742728 4.939756 4.951693 4.802941 33 H 4.002984 5.103789 6.036516 6.010554 5.073323 34 H 1.083593 2.135026 3.403800 3.889805 3.398112 35 H 3.400196 2.139580 1.090771 2.178584 3.379927 36 H 3.976835 4.902656 4.897763 3.944065 2.711149 37 H 7.400763 8.643600 9.323198 8.915047 7.741879 38 H 9.150799 10.316236 10.801131 10.230211 9.086206 39 H 11.225584 12.293805 12.617256 11.950062 10.885597 40 H 10.014392 10.777432 10.627408 9.717507 8.901150 41 H 7.585252 8.422184 8.362927 7.474984 6.550960 42 H 4.046472 4.992875 5.079382 4.178134 2.941655 43 H 4.386143 5.611490 6.094754 5.468278 4.176148 21 22 23 24 25 21 C 0.000000 22 C 1.380619 0.000000 23 C 3.788680 2.423239 0.000000 24 C 3.522597 2.221969 1.406771 0.000000 25 C 4.800167 3.603182 2.553714 1.469149 0.000000 26 C 6.013138 4.724204 3.018468 2.505680 1.401998 27 C 7.213308 5.983379 4.403293 3.775040 2.421545 28 C 7.409036 6.328166 5.213490 4.260475 2.791549 29 C 6.471015 5.550222 4.969080 3.755035 2.422177 30 C 5.104806 4.165844 3.793881 2.476228 1.402959 31 C 8.789104 7.742403 6.617777 5.690245 4.221342 32 H 6.511617 7.732513 9.797384 9.934570 11.270790 33 H 4.621670 5.254643 6.607938 7.212892 8.660998 34 H 3.903907 4.658889 6.335562 6.675818 8.053747 35 H 6.079506 7.201920 9.348850 9.103125 10.173506 36 H 1.084743 2.090392 4.457533 3.863307 4.920838 37 H 4.837656 3.487899 1.082328 2.239363 2.937007 38 H 6.191866 4.836064 2.714299 2.745121 2.168271 39 H 8.147723 6.872457 5.059658 4.653192 3.406549 40 H 6.957848 6.196332 5.915812 4.625103 3.407851 41 H 4.479818 3.780380 4.068047 2.667096 2.151028 42 H 2.682826 3.841716 6.012741 5.829184 7.021765 43 H 2.805799 3.479864 5.156552 5.360046 6.679104 26 27 28 29 30 26 C 0.000000 27 C 1.386802 0.000000 28 C 2.410246 1.401775 0.000000 29 C 2.795800 2.433036 1.402702 0.000000 30 C 2.421344 2.794468 2.409317 1.385604 0.000000 31 C 3.716301 2.449678 1.429793 2.451274 3.715935 32 H 12.405909 13.652453 13.865899 12.867273 11.541625 33 H 9.503605 10.859791 11.425139 10.743587 9.372354 34 H 9.078225 10.364028 10.728100 9.885118 8.531136 35 H 11.452034 12.500475 12.404454 11.240440 10.069513 36 H 6.242279 7.316102 7.307450 6.222598 4.923584 37 H 2.881553 4.213320 5.257302 5.298240 4.310147 38 H 1.084846 2.131307 3.386646 3.880514 3.411963 39 H 2.149911 1.084814 2.159269 3.414732 3.879255 40 H 3.880772 3.414570 2.159957 1.084999 2.149884 41 H 3.400398 3.878987 3.396787 2.147268 1.084594 42 H 8.190359 9.345632 9.484482 8.501925 7.218808 43 H 7.643832 8.904886 9.301997 8.534687 7.212393 31 32 33 34 35 31 C 0.000000 32 H 15.222328 0.000000 33 H 12.845523 4.165335 0.000000 34 H 12.118551 4.939837 3.523401 0.000000 35 H 13.627886 5.502361 6.989847 4.268988 0.000000 36 H 8.624902 6.677332 5.405907 4.532514 5.892981 37 H 6.588510 10.652834 7.228795 7.093366 10.289290 38 H 4.578933 12.407978 9.222326 9.000908 11.732047 39 H 2.671627 14.538347 11.573941 11.188907 13.485842 40 H 2.673426 13.210836 11.381588 10.393320 11.352892 41 H 4.595483 10.795248 8.950861 7.958716 9.174104 42 H 10.808243 4.594250 3.830771 4.507962 6.112940 43 H 10.678697 5.155674 2.775427 4.419977 7.171569 36 37 38 39 40 36 H 0.000000 37 H 5.537314 0.000000 38 H 6.592262 2.216561 0.000000 39 H 8.315528 4.659288 2.455670 0.000000 40 H 6.553331 6.323556 4.965444 4.308537 0.000000 41 H 4.122285 4.794171 4.305764 4.963790 2.482382 42 H 2.687550 6.983869 8.335564 10.261029 8.868849 43 H 3.384886 5.977131 7.565026 9.704411 9.098204 41 42 43 41 H 0.000000 42 H 6.519446 0.000000 43 H 6.742714 1.784381 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3401752 0.0577694 0.0549409 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.1072650801 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2815.0625029827 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.00D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-19779.chk" B after Tr= -0.000016 0.000009 -0.000005 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36582192. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 381. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3300 241. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 381. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3118 464. Error on total polarization charges = 0.01016 SCF Done: E(RAPFD) = -1753.59186300 A.U. after 5 cycles NFock= 5 Conv=0.31D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000605 -0.000000126 -0.000000306 2 9 0.000000052 0.000001381 -0.000000066 3 9 0.000000725 0.000000112 0.000000403 4 8 -0.000000399 0.000000136 -0.000000228 5 1 -0.000000461 0.000000379 -0.000000269 6 7 -0.000000271 0.000000043 -0.000000144 7 7 0.000000235 -0.000000082 0.000000132 8 7 -0.000000035 -0.000000175 -0.000000013 9 7 -0.000000002 -0.000000175 -0.000000001 10 7 0.000000248 -0.000000713 0.000000167 11 6 0.000000084 0.000000034 0.000000051 12 6 -0.000000339 -0.000000101 -0.000000182 13 6 0.000000003 -0.000000292 0.000000036 14 6 -0.000000035 0.000000081 -0.000000047 15 6 0.000000177 0.000000380 0.000000072 16 6 0.000000019 0.000000760 -0.000000030 17 6 0.000000225 0.000001104 0.000000051 18 6 0.000000580 0.000001064 0.000000249 19 6 0.000000712 0.000000752 0.000000308 20 6 0.000000537 0.000000403 0.000000244 21 6 0.000000074 -0.000000032 0.000000035 22 6 -0.000000139 -0.000000093 -0.000000049 23 6 -0.000000592 -0.000000259 -0.000000305 24 6 -0.000000239 -0.000000270 -0.000000125 25 6 -0.000000150 -0.000000363 -0.000000048 26 6 -0.000000397 -0.000000497 -0.000000186 27 6 -0.000000294 -0.000000605 -0.000000128 28 6 0.000000053 -0.000000542 0.000000062 29 6 0.000000317 -0.000000397 0.000000183 30 6 0.000000214 -0.000000320 0.000000125 31 6 0.000000153 -0.000000617 0.000000171 32 1 0.000000233 0.000000132 0.000000117 33 1 -0.000000591 -0.000000138 -0.000000310 34 1 -0.000000270 0.000000770 -0.000000198 35 1 0.000000734 0.000001336 0.000000310 36 1 0.000000351 -0.000000042 0.000000195 37 1 -0.000000830 -0.000000294 -0.000000430 38 1 -0.000000677 -0.000000529 -0.000000324 39 1 -0.000000495 -0.000000688 -0.000000213 40 1 0.000000583 -0.000000372 0.000000342 41 1 0.000000402 -0.000000218 0.000000231 42 1 0.000000280 -0.000000396 0.000000176 43 1 -0.000000169 -0.000000533 -0.000000057 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001381 RMS 0.000000402 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000043 RMS 0.000000009 Search for a local minimum. Step number 40 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 40 DE= -1.73D-11 DEPred=-2.76D-12 R= 6.26D+00 Trust test= 6.26D+00 RLast= 3.78D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 0 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00056 0.00310 0.00543 0.00641 0.01067 Eigenvalues --- 0.01210 0.01430 0.01564 0.01585 0.01795 Eigenvalues --- 0.01829 0.01853 0.01908 0.02013 0.02055 Eigenvalues --- 0.02064 0.02095 0.02123 0.02129 0.02164 Eigenvalues --- 0.02167 0.02181 0.02195 0.02201 0.02257 Eigenvalues --- 0.02299 0.02341 0.02418 0.02452 0.02482 Eigenvalues --- 0.02579 0.03844 0.04513 0.05410 0.05509 Eigenvalues --- 0.05668 0.06470 0.06556 0.07200 0.07387 Eigenvalues --- 0.07768 0.08454 0.09218 0.11719 0.12818 Eigenvalues --- 0.15010 0.15587 0.15811 0.15855 0.15962 Eigenvalues --- 0.16000 0.16004 0.16005 0.16020 0.16080 Eigenvalues --- 0.16136 0.16640 0.18884 0.21092 0.22003 Eigenvalues --- 0.22950 0.23058 0.23402 0.23759 0.23901 Eigenvalues --- 0.24083 0.24654 0.24818 0.24848 0.24980 Eigenvalues --- 0.25054 0.25543 0.25586 0.25877 0.26159 Eigenvalues --- 0.27173 0.29796 0.32728 0.34043 0.34387 Eigenvalues --- 0.34654 0.34913 0.35042 0.35276 0.35289 Eigenvalues --- 0.35313 0.35386 0.35417 0.35601 0.35735 Eigenvalues --- 0.35906 0.36211 0.36336 0.37756 0.40068 Eigenvalues --- 0.40880 0.41178 0.41446 0.41712 0.42345 Eigenvalues --- 0.43595 0.43737 0.44583 0.44710 0.45417 Eigenvalues --- 0.45899 0.46391 0.46591 0.46930 0.48248 Eigenvalues --- 0.48758 0.51441 0.52003 0.52350 0.53023 Eigenvalues --- 0.53492 0.54008 0.55372 0.56298 0.58063 Eigenvalues --- 0.59911 0.67187 1.26271 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 40 39 38 37 36 35 34 33 32 31 RFO step: Lambda=-1.16541364D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 5.59188123D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002694 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35873 0.00000 0.00000 -0.00000 -0.00000 3.35873 R2 3.18053 -0.00000 0.00000 -0.00000 -0.00000 3.18053 R3 2.55283 -0.00000 0.00000 -0.00000 -0.00000 2.55283 R4 2.60157 0.00000 0.00000 0.00000 0.00000 2.60157 R5 1.82761 0.00000 0.00000 -0.00000 -0.00000 1.82761 R6 2.66579 -0.00000 0.00000 0.00000 0.00000 2.66579 R7 2.56887 -0.00000 0.00000 0.00000 0.00000 2.56887 R8 2.49573 -0.00000 0.00000 0.00000 0.00000 2.49573 R9 2.55401 0.00000 0.00000 0.00000 0.00000 2.55401 R10 2.49502 -0.00000 0.00000 -0.00000 -0.00000 2.49502 R11 2.54382 0.00000 0.00000 0.00000 0.00000 2.54382 R12 2.71912 0.00000 0.00000 0.00000 0.00000 2.71912 R13 2.53811 -0.00000 0.00000 -0.00000 -0.00000 2.53811 R14 2.52570 0.00000 0.00000 0.00000 0.00000 2.52570 R15 2.19766 -0.00000 0.00000 0.00000 0.00000 2.19766 R16 2.04383 -0.00000 0.00000 0.00000 0.00000 2.04383 R17 2.04018 0.00000 0.00000 -0.00000 -0.00000 2.04018 R18 2.92954 -0.00000 0.00000 0.00000 0.00000 2.92954 R19 2.05532 -0.00000 0.00000 0.00000 0.00000 2.05532 R20 2.06432 0.00000 0.00000 0.00000 0.00000 2.06432 R21 2.94746 -0.00000 0.00000 0.00000 0.00000 2.94746 R22 2.79071 0.00000 0.00000 -0.00000 -0.00000 2.79071 R23 2.64003 -0.00000 0.00000 -0.00000 -0.00000 2.64003 R24 2.63683 0.00000 0.00000 0.00000 0.00000 2.63683 R25 2.62386 0.00000 0.00000 -0.00000 -0.00000 2.62386 R26 2.04769 -0.00000 0.00000 0.00000 0.00000 2.04769 R27 2.64112 -0.00000 0.00000 -0.00000 -0.00000 2.64112 R28 2.61929 -0.00000 0.00000 -0.00000 -0.00000 2.61929 R29 2.06126 -0.00000 0.00000 -0.00000 -0.00000 2.06126 R30 2.58920 0.00000 0.00000 0.00000 0.00000 2.58920 R31 2.60899 0.00000 0.00000 0.00000 0.00000 2.60899 R32 2.04987 0.00000 0.00000 0.00000 0.00000 2.04987 R33 2.65841 0.00000 0.00000 0.00000 0.00000 2.65841 R34 2.04530 -0.00000 0.00000 -0.00000 -0.00000 2.04530 R35 2.77629 0.00000 0.00000 0.00000 0.00000 2.77629 R36 2.64939 0.00000 0.00000 0.00000 0.00000 2.64939 R37 2.65121 0.00000 0.00000 0.00000 0.00000 2.65121 R38 2.62068 0.00000 0.00000 -0.00000 -0.00000 2.62068 R39 2.05006 -0.00000 0.00000 -0.00000 -0.00000 2.05006 R40 2.64897 0.00000 0.00000 0.00000 0.00000 2.64897 R41 2.05000 0.00000 0.00000 -0.00000 -0.00000 2.05000 R42 2.65072 0.00000 0.00000 0.00000 0.00000 2.65072 R43 2.70192 0.00000 0.00000 0.00000 0.00000 2.70192 R44 2.61841 0.00000 0.00000 -0.00000 -0.00000 2.61841 R45 2.05035 0.00000 0.00000 -0.00000 -0.00000 2.05035 R46 2.04959 -0.00000 0.00000 -0.00000 -0.00000 2.04959 A1 1.55080 0.00000 0.00000 0.00000 0.00000 1.55080 A2 1.90320 0.00000 0.00000 0.00000 0.00000 1.90320 A3 1.78726 0.00000 0.00000 0.00000 0.00000 1.78726 A4 1.78478 -0.00000 0.00000 0.00000 0.00000 1.78478 A5 1.91698 0.00000 0.00000 -0.00000 -0.00000 1.91698 A6 2.11075 -0.00000 0.00000 0.00000 0.00000 2.11075 A7 2.24775 0.00000 0.00000 0.00000 0.00000 2.24775 A8 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000165 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-2.235550D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.179898 5.338938 7.760170 2 9 0 -0.061040 7.397870 1.226795 3 9 0 2.934708 10.140175 4.857466 4 8 0 2.661483 5.911315 5.074925 5 1 0 1.713633 5.731435 5.007336 6 7 0 4.870039 6.188637 1.586734 7 7 0 4.825227 8.208546 2.605710 8 7 0 4.671883 7.215140 3.509177 9 7 0 1.846645 7.719290 8.777371 10 7 0 -0.025809 9.143481 16.002366 11 6 0 4.943379 7.541235 1.472597 12 6 0 4.690189 6.022830 2.884566 13 6 0 4.371247 7.507044 4.885706 14 6 0 2.860153 7.304908 5.166781 15 6 0 2.030699 8.087290 4.102526 16 6 0 1.298413 7.379705 3.146070 17 6 0 0.639459 8.090036 2.151532 18 6 0 0.644369 9.487190 2.115839 19 6 0 1.402430 10.183574 3.044052 20 6 0 2.091592 9.477116 3.994457 21 6 0 2.493524 7.835870 6.495139 22 6 0 2.160700 7.110815 7.621919 23 6 0 1.773962 5.495166 9.386061 24 6 0 1.637726 6.843125 9.764811 25 6 0 1.283021 7.313429 11.110693 26 6 0 1.204622 6.432243 12.198334 27 6 0 0.867076 6.898772 13.459934 28 6 0 0.604317 8.263000 13.646521 29 6 0 0.682423 9.154113 12.566064 30 6 0 1.020321 8.677115 11.309802 31 6 0 0.256855 8.748329 14.945765 32 1 0 5.096230 8.049277 0.530113 33 1 0 4.570265 5.088904 3.412744 34 1 0 1.273184 6.296687 3.121390 35 1 0 0.015160 9.983936 1.376163 36 1 0 2.489328 8.913801 6.616443 37 1 0 1.638046 4.616489 10.003222 38 1 0 1.415202 5.375334 12.073874 39 1 0 0.808930 6.215298 14.300352 40 1 0 0.477605 10.208800 12.717424 41 1 0 1.083325 9.355904 10.466226 42 1 0 4.660303 8.537878 5.077460 43 1 0 4.934278 6.835962 5.538367 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.207357 0.000000 3 F 5.661034 5.447616 0.000000 4 O 2.787486 4.942679 4.243253 0.000000 5 H 2.819495 4.496550 4.577169 0.967132 0.000000 6 N 6.787500 5.089926 5.482503 4.137886 4.676799 7 N 6.465359 5.141421 3.517905 4.007004 4.646063 8 N 5.272671 5.257682 3.659439 2.862383 3.632782 9 N 2.609949 7.794471 4.733944 4.200101 4.264086 10 N 9.342028 14.878370 11.574406 11.708006 11.642955 11 C 7.212525 5.012503 4.716629 4.565135 5.118693 12 C 5.526371 5.216620 4.891480 2.987600 3.667554 13 C 4.214883 5.748454 2.999636 2.346370 3.198515 14 C 3.324673 4.905660 2.853064 1.410677 1.953394 15 C 4.577560 3.622224 2.366750 2.465423 2.543475 16 C 5.121686 2.352033 3.636831 2.781116 2.520618 17 C 6.434152 1.350900 4.097965 4.169129 3.856484 18 C 7.171075 2.377659 3.631606 5.060812 4.858990 19 C 6.805639 3.633775 2.374496 4.895085 4.875744 20 C 5.595794 4.076401 1.376691 3.769234 3.898578 21 C 2.816618 5.871379 2.861195 2.397735 2.692663 22 C 1.777366 6.776145 4.173525 2.859504 2.989749 23 C 1.683066 8.576779 6.590266 4.421173 4.385509 24 C 2.564198 8.723031 6.052664 4.889926 4.886224 25 C 3.991116 9.975223 7.058428 6.347959 6.319739 26 C 4.673733 11.086433 8.404183 7.289497 7.242974 27 C 6.053420 12.278444 9.422539 8.631532 8.574715 28 C 6.758826 12.467588 9.284503 9.123301 9.070552 29 C 6.316218 11.498528 8.091205 8.399380 8.361369 30 C 5.008785 10.221196 6.887529 7.015465 6.991337 31 C 8.182592 13.788942 10.530047 10.548193 10.487908 32 H 8.253766 5.244725 5.269727 5.581594 6.071235 33 H 4.967543 5.617712 5.502510 2.661326 3.334054 34 H 4.822623 2.565590 4.532883 2.427381 2.017498 35 H 8.186431 2.591497 4.546169 6.104925 5.844142 36 H 3.766099 6.152295 2.190059 3.379473 3.649436 37 H 2.418020 9.362086 7.659716 5.197318 5.119345 38 H 4.381110 11.132343 8.780042 7.129220 7.081795 39 H 6.739550 13.155729 10.444696 9.414503 9.349478 40 H 7.154560 11.841707 8.235351 9.035790 9.001112 41 H 4.966007 9.513704 5.958263 6.589530 6.582822 42 H 4.856187 6.198251 2.365043 3.300624 4.069877 43 H 3.842407 6.622583 3.921700 2.497068 3.445943 6 7 8 9 10 6 N 0.000000 7 N 2.262819 0.000000 8 N 2.188323 1.351526 0.000000 9 N 7.949155 6.870278 5.999168 0.000000 10 N 15.508413 14.278552 13.485793 7.598352 0.000000 11 C 1.359385 1.320306 2.080314 7.936069 15.439372 12 C 1.320684 2.207566 1.346134 6.759354 14.284809 13 C 3.587507 2.428288 1.438896 4.643676 12.066158 14 C 4.254696 3.352187 2.457250 3.772966 11.363056 15 C 4.242162 3.172467 2.844039 4.692918 12.122333 16 C 4.075129 3.662974 3.396943 5.668107 13.044111 17 C 4.672485 4.212003 4.343856 6.745110 13.906759 18 C 5.386714 4.399373 4.829542 6.996210 13.906938 19 C 5.487040 3.975981 4.440413 6.256275 13.078210 20 C 4.932645 3.318230 3.465535 5.101590 12.197729 21 C 5.696809 4.550097 3.747869 2.375001 9.921908 22 C 6.679400 5.785072 4.819914 1.343110 8.896317 23 C 8.419981 7.914910 6.774513 2.307058 7.766909 24 C 8.818001 7.954700 6.962576 1.336544 6.853181 25 C 10.239026 9.256521 8.323286 2.434499 5.384291 26 C 11.229456 10.405886 9.388092 3.711020 4.830677 27 C 12.549935 11.627408 10.658058 4.853781 3.507125 28 C 12.959083 11.820260 10.973097 5.054465 2.592742 29 C 12.119235 10.828923 10.084772 4.215249 3.508544 30 C 10.749460 9.510945 8.736191 2.830803 4.830326 31 C 14.363049 13.169599 12.354703 6.452552 1.162949 32 H 2.151649 2.099265 3.122608 8.870511 16.334724 33 H 2.152577 3.232410 2.130846 6.566298 14.002217 34 H 3.912059 4.066711 3.541904 5.860271 13.255609 35 H 6.165913 5.272622 5.822461 7.953669 14.650388 36 H 6.196150 4.694655 4.159820 2.551374 9.719785 37 H 9.151760 8.819534 7.624289 3.342693 7.697519 38 H 11.071470 10.454735 9.345849 4.067825 5.631030 39 H 13.346512 12.524708 11.505283 5.817401 3.488251 40 H 12.623290 11.187028 10.552051 4.857566 3.489868 41 H 10.159536 8.781001 8.115489 2.472528 5.650146 42 H 4.212848 2.499041 2.051654 4.719756 11.902940 43 H 4.004817 3.239808 2.080923 4.561238 11.807726 11 12 13 14 15 11 C 0.000000 12 C 2.088856 0.000000 13 C 3.460898 2.511807 0.000000 14 C 4.247667 3.193941 1.550248 0.000000 15 C 3.962121 3.580266 2.535393 1.559728 0.000000 16 C 4.014023 3.662463 3.533392 2.554976 1.397043 17 C 4.391567 4.606419 4.662813 3.826178 2.396234 18 C 4.762561 5.381579 5.048045 4.356639 2.797957 19 C 4.689323 5.305336 4.401066 3.862338 2.430946 20 C 4.270843 4.462808 3.142027 2.585250 1.395351 21 C 5.595938 4.598770 2.494844 1.476778 2.449901 22 C 6.763337 5.479465 3.539827 2.560197 3.654658 23 C 8.766670 7.145085 5.571960 4.717764 5.890735 24 C 8.954078 7.571538 5.631926 4.780110 5.810666 25 C 10.312275 8.996866 6.951625 6.149594 7.090295 26 C 11.412695 9.953043 8.040973 7.276336 8.304438 27 C 12.677746 11.279267 9.282596 8.538951 9.504087 28 C 12.944220 11.727420 9.566249 8.826819 9.651595 29 C 11.992587 10.936111 8.678028 7.931674 8.636402 30 C 10.651348 9.565446 7.339399 6.557792 7.301615 31 C 14.315964 13.136031 10.939552 10.221993 11.007239 32 H 1.081548 3.132860 4.448686 5.201233 4.707554 33 H 3.149177 1.079616 2.838420 3.303302 3.989425 34 H 4.211621 3.436133 3.765072 2.778237 2.177778 35 H 5.501221 6.310431 6.117792 5.444260 3.884936 36 H 5.862206 5.208494 2.918225 2.197173 2.685748 37 H 9.604735 7.872016 6.481873 5.666772 6.857029 38 H 11.380959 9.776920 8.059290 7.315673 8.442507 39 H 13.542639 12.059078 10.148609 9.424270 10.439958 40 H 12.389720 11.487093 9.154001 8.433346 9.007185 41 H 9.953814 9.033295 6.735794 5.953807 6.557711 42 H 3.750795 3.336936 1.087630 2.183743 2.840482 43 H 4.126497 2.786292 1.092393 2.158699 3.472496 16 17 18 19 20 16 C 0.000000 17 C 1.388488 0.000000 18 C 2.435292 1.397618 0.000000 19 C 2.807653 2.400337 1.386069 0.000000 20 C 2.397505 2.725629 2.371448 1.370145 0.000000 21 C 3.585058 4.729596 5.032346 4.314186 3.018053 22 C 4.566078 5.761787 6.185737 5.565401 4.331586 23 C 6.535681 7.769097 8.370685 7.895587 6.710157 24 C 6.649119 7.779033 8.153810 7.508833 6.359315 25 C 7.964914 9.015757 9.275803 8.562867 7.481721 26 C 9.102196 10.198330 10.550038 9.895074 8.795542 27 C 10.334076 11.373253 11.637783 10.934675 9.886483 28 C 10.560372 11.496345 11.595555 10.804534 9.841159 29 C 9.605429 10.468839 10.455601 9.604526 8.692672 30 C 8.270861 9.184968 9.237236 8.410592 7.436524 31 C 11.924378 12.816869 12.857025 12.042551 11.127827 32 H 4.659933 4.742728 4.939756 4.951695 4.802943 33 H 4.002986 5.103792 6.036518 6.010556 5.073324 34 H 1.083593 2.135026 3.403800 3.889805 3.398112 35 H 3.400196 2.139580 1.090771 2.178584 3.379927 36 H 3.976836 4.902657 4.897764 3.944066 2.711149 37 H 7.400760 8.643596 9.323194 8.915044 7.741877 38 H 9.150783 10.316214 10.801111 10.230201 9.086203 39 H 11.225571 12.293787 12.617239 11.950052 10.885593 40 H 10.014406 10.777451 10.627424 9.717513 8.901150 41 H 7.585270 8.422208 8.362948 7.474994 6.550961 42 H 4.046472 4.992875 5.079382 4.178134 2.941656 43 H 4.386144 5.611490 6.094754 5.468278 4.176148 21 22 23 24 25 21 C 0.000000 22 C 1.380619 0.000000 23 C 3.788680 2.423239 0.000000 24 C 3.522597 2.221969 1.406771 0.000000 25 C 4.800167 3.603182 2.553715 1.469150 0.000000 26 C 6.013142 4.724206 3.018467 2.505681 1.401998 27 C 7.213311 5.983380 4.403293 3.775040 2.421545 28 C 7.409036 6.328167 5.213492 4.260476 2.791549 29 C 6.471011 5.550220 4.969082 3.755036 2.422177 30 C 5.104802 4.165842 3.793884 2.476228 1.402960 31 C 8.789104 7.742403 6.617779 5.690245 4.221342 32 H 6.511617 7.732513 9.797386 9.934571 11.270791 33 H 4.621671 5.254644 6.607940 7.212894 8.660999 34 H 3.903908 4.658889 6.335559 6.675816 8.053746 35 H 6.079506 7.201919 9.348845 9.103122 10.173503 36 H 1.084743 2.090392 4.457533 3.863308 4.920838 37 H 4.837655 3.487898 1.082328 2.239363 2.937008 38 H 6.191874 4.836069 2.714297 2.745122 2.168271 39 H 8.147727 6.872459 5.059657 4.653192 3.406549 40 H 6.957841 6.196329 5.915815 4.625102 3.407852 41 H 4.479810 3.780377 4.068051 2.667096 2.151028 42 H 2.682826 3.841717 6.012745 5.829187 7.021767 43 H 2.805799 3.479865 5.156556 5.360049 6.679106 26 27 28 29 30 26 C 0.000000 27 C 1.386802 0.000000 28 C 2.410246 1.401775 0.000000 29 C 2.795800 2.433036 1.402702 0.000000 30 C 2.421344 2.794468 2.409317 1.385604 0.000000 31 C 3.716301 2.449678 1.429793 2.451274 3.715935 32 H 12.405918 13.652460 13.865898 12.867264 11.541617 33 H 9.503615 10.859800 11.425140 10.743580 9.372347 34 H 9.078215 10.364020 10.728101 9.885128 8.531147 35 H 11.452019 12.500461 12.404452 11.240451 10.069524 36 H 6.242284 7.316106 7.307449 6.222591 4.923578 37 H 2.881550 4.213320 5.257305 5.298246 4.310153 38 H 1.084846 2.131307 3.386645 3.880514 3.411963 39 H 2.149911 1.084814 2.159269 3.414732 3.879254 40 H 3.880772 3.414570 2.159957 1.084999 2.149883 41 H 3.400398 3.878987 3.396787 2.147268 1.084594 42 H 8.190377 9.345646 9.484482 8.501910 7.218791 43 H 7.643852 8.904902 9.301997 8.534672 7.212376 31 32 33 34 35 31 C 0.000000 32 H 15.222327 0.000000 33 H 12.845523 4.165335 0.000000 34 H 12.118552 4.939836 3.523403 0.000000 35 H 13.627885 5.502362 6.989849 4.268987 0.000000 36 H 8.624901 6.677332 5.405907 4.532515 5.892982 37 H 6.588514 10.652835 7.228796 7.093363 10.289286 38 H 4.578932 12.407996 9.222344 9.000890 11.732023 39 H 2.671627 14.538360 11.573954 11.188893 13.485821 40 H 2.673426 13.210821 11.381576 10.393336 11.352913 41 H 4.595483 10.795232 8.950847 7.958736 9.174130 42 H 10.808241 4.594250 3.830771 4.507962 6.112940 43 H 10.678696 5.155674 2.775427 4.419978 7.171570 36 37 38 39 40 36 H 0.000000 37 H 5.537314 0.000000 38 H 6.592271 2.216552 0.000000 39 H 8.315534 4.659286 2.455669 0.000000 40 H 6.553321 6.323563 4.965444 4.308537 0.000000 41 H 4.122272 4.794177 4.305764 4.963790 2.482382 42 H 2.687549 6.983871 8.335596 10.261051 8.868821 43 H 3.384884 5.977134 7.565062 9.704436 9.098177 41 42 43 41 H 0.000000 42 H 6.519413 0.000000 43 H 6.742680 1.784381 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3401751 0.0577694 0.0549409 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.1072222446 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2815.0624601656 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.00D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-19779.chk" B after Tr= 0.000038 -0.000021 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= 36582192. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 45. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3309 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 45. Iteration 1 A^-1*A deviation from orthogonality is 2.34D-15 for 3266 2763. Error on total polarization charges = 0.01016 SCF Done: E(RAPFD) = -1753.59186300 A.U. after 5 cycles NFock= 5 Conv=0.46D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000604 -0.000000112 -0.000000369 2 9 0.000000066 0.000001391 -0.000000070 3 9 0.000000642 0.000000075 0.000000374 4 8 -0.000000404 0.000000133 -0.000000256 5 1 -0.000000466 0.000000387 -0.000000264 6 7 -0.000000265 0.000000029 -0.000000140 7 7 0.000000230 -0.000000045 0.000000163 8 7 -0.000000048 -0.000000173 -0.000000056 9 7 -0.000000024 -0.000000184 0.000000007 10 7 0.000000241 -0.000000710 0.000000177 11 6 0.000000068 0.000000009 0.000000087 12 6 -0.000000344 -0.000000093 -0.000000169 13 6 0.000000028 -0.000000279 0.000000032 14 6 -0.000000029 0.000000025 -0.000000028 15 6 0.000000174 0.000000456 0.000000077 16 6 -0.000000014 0.000000730 -0.000000040 17 6 0.000000216 0.000001046 0.000000067 18 6 0.000000558 0.000001094 0.000000252 19 6 0.000000756 0.000000701 0.000000391 20 6 0.000000649 0.000000469 0.000000195 21 6 0.000000069 -0.000000022 0.000000055 22 6 -0.000000113 -0.000000091 -0.000000058 23 6 -0.000000591 -0.000000253 -0.000000276 24 6 -0.000000240 -0.000000241 -0.000000145 25 6 -0.000000139 -0.000000356 -0.000000057 26 6 -0.000000407 -0.000000499 -0.000000159 27 6 -0.000000289 -0.000000567 -0.000000122 28 6 0.000000054 -0.000000541 0.000000059 29 6 0.000000300 -0.000000432 0.000000204 30 6 0.000000203 -0.000000313 0.000000140 31 6 0.000000167 -0.000000635 0.000000113 32 1 0.000000234 0.000000134 0.000000121 33 1 -0.000000597 -0.000000149 -0.000000317 34 1 -0.000000266 0.000000759 -0.000000192 35 1 0.000000724 0.000001351 0.000000290 36 1 0.000000352 -0.000000045 0.000000197 37 1 -0.000000839 -0.000000319 -0.000000411 38 1 -0.000000651 -0.000000526 -0.000000329 39 1 -0.000000483 -0.000000682 -0.000000217 40 1 0.000000582 -0.000000380 0.000000338 41 1 0.000000396 -0.000000218 0.000000226 42 1 0.000000281 -0.000000389 0.000000174 43 1 -0.000000178 -0.000000533 -0.000000066 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001391 RMS 0.000000402 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000067 RMS 0.000000017 Search for a local minimum. Step number 41 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 41 DE= 4.96D-11 DEPred=-2.24D-12 R=-2.22D+01 Trust test=-2.22D+01 RLast= 8.72D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 0 1 0 -1 1 ITU= 0 Eigenvalues --- 0.00042 0.00334 0.00544 0.00648 0.01079 Eigenvalues --- 0.01213 0.01431 0.01564 0.01586 0.01795 Eigenvalues --- 0.01829 0.01853 0.01942 0.02013 0.02054 Eigenvalues --- 0.02064 0.02095 0.02123 0.02129 0.02165 Eigenvalues --- 0.02167 0.02182 0.02195 0.02201 0.02247 Eigenvalues --- 0.02297 0.02350 0.02422 0.02453 0.02491 Eigenvalues --- 0.02580 0.03886 0.04518 0.05418 0.05509 Eigenvalues --- 0.05671 0.06455 0.06555 0.07196 0.07404 Eigenvalues --- 0.07772 0.08453 0.09227 0.11739 0.12843 Eigenvalues --- 0.15177 0.15614 0.15803 0.15866 0.15965 Eigenvalues --- 0.16000 0.16005 0.16005 0.16023 0.16085 Eigenvalues --- 0.16138 0.16660 0.18916 0.21051 0.22009 Eigenvalues --- 0.22950 0.23057 0.23411 0.23762 0.23913 Eigenvalues --- 0.24094 0.24681 0.24855 0.24865 0.25004 Eigenvalues --- 0.25071 0.25558 0.25758 0.25879 0.26232 Eigenvalues --- 0.27298 0.29840 0.32724 0.34050 0.34386 Eigenvalues --- 0.34826 0.34929 0.35046 0.35276 0.35289 Eigenvalues --- 0.35313 0.35387 0.35429 0.35607 0.35739 Eigenvalues --- 0.35912 0.36322 0.36365 0.37912 0.40113 Eigenvalues --- 0.40931 0.41187 0.41528 0.41792 0.42345 Eigenvalues --- 0.43596 0.43966 0.44581 0.44826 0.45427 Eigenvalues --- 0.45912 0.46437 0.46608 0.46949 0.48257 Eigenvalues --- 0.48767 0.51476 0.52058 0.52407 0.53141 Eigenvalues --- 0.53514 0.54073 0.55422 0.56348 0.58197 Eigenvalues --- 0.59918 0.67400 1.26331 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 41 40 39 38 37 36 35 34 33 32 RFO step: Lambda=-4.14475092D-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: 0.38691 0.61309 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001658 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35873 -0.00000 0.00000 -0.00000 0.00000 3.35873 R2 3.18053 0.00000 0.00000 0.00000 0.00000 3.18053 R3 2.55283 -0.00000 0.00000 0.00000 0.00000 2.55283 R4 2.60157 -0.00000 -0.00000 0.00000 -0.00000 2.60157 R5 1.82761 0.00000 0.00000 0.00000 0.00000 1.82761 R6 2.66579 -0.00000 -0.00000 -0.00000 -0.00000 2.66579 R7 2.56887 0.00000 -0.00000 -0.00000 -0.00000 2.56887 R8 2.49573 -0.00000 -0.00000 -0.00000 -0.00000 2.49573 R9 2.55401 -0.00000 -0.00000 -0.00000 -0.00000 2.55401 R10 2.49502 -0.00000 0.00000 0.00000 0.00000 2.49502 R11 2.54382 0.00000 -0.00000 0.00000 -0.00000 2.54382 R12 2.71912 -0.00000 -0.00000 -0.00000 -0.00000 2.71912 R13 2.53811 -0.00000 0.00000 -0.00000 0.00000 2.53811 R14 2.52570 -0.00000 -0.00000 -0.00000 -0.00000 2.52570 R15 2.19766 -0.00000 -0.00000 -0.00000 -0.00000 2.19766 R16 2.04383 -0.00000 -0.00000 -0.00000 -0.00000 2.04383 R17 2.04018 0.00000 0.00000 0.00000 0.00000 2.04018 R18 2.92954 -0.00000 -0.00000 -0.00000 -0.00000 2.92954 R19 2.05532 0.00000 -0.00000 -0.00000 -0.00000 2.05532 R20 2.06432 -0.00000 -0.00000 -0.00000 -0.00000 2.06432 R21 2.94746 -0.00000 -0.00000 -0.00000 -0.00000 2.94746 R22 2.79071 -0.00000 0.00000 0.00000 0.00000 2.79071 R23 2.64003 0.00000 0.00000 -0.00000 0.00000 2.64003 R24 2.63683 0.00000 -0.00000 0.00000 -0.00000 2.63683 R25 2.62386 -0.00000 0.00000 -0.00000 -0.00000 2.62386 R26 2.04769 0.00000 -0.00000 -0.00000 -0.00000 2.04769 R27 2.64112 0.00000 0.00000 -0.00000 0.00000 2.64112 R28 2.61929 -0.00000 0.00000 -0.00000 -0.00000 2.61929 R29 2.06126 0.00000 0.00000 -0.00000 0.00000 2.06126 R30 2.58920 -0.00000 -0.00000 0.00000 -0.00000 2.58920 R31 2.60899 -0.00000 -0.00000 -0.00000 -0.00000 2.60899 R32 2.04987 -0.00000 -0.00000 0.00000 -0.00000 2.04987 R33 2.65841 0.00000 -0.00000 0.00000 -0.00000 2.65841 R34 2.04530 0.00000 0.00000 0.00000 0.00000 2.04530 R35 2.77629 -0.00000 -0.00000 0.00000 -0.00000 2.77629 R36 2.64939 0.00000 -0.00000 0.00000 -0.00000 2.64939 R37 2.65121 -0.00000 -0.00000 0.00000 -0.00000 2.65121 R38 2.62068 -0.00000 0.00000 -0.00000 0.00000 2.62068 R39 2.05006 -0.00000 0.00000 -0.00000 0.00000 2.05006 R40 2.64897 -0.00000 -0.00000 0.00000 0.00000 2.64897 R41 2.05000 -0.00000 0.00000 0.00000 0.00000 2.05000 R42 2.65072 -0.00000 -0.00000 0.00000 0.00000 2.65072 R43 2.70192 -0.00000 -0.00000 0.00000 0.00000 2.70192 R44 2.61841 -0.00000 0.00000 -0.00000 0.00000 2.61841 R45 2.05035 -0.00000 0.00000 0.00000 0.00000 2.05035 R46 2.04959 0.00000 0.00000 0.00000 0.00000 2.04959 A1 1.55080 -0.00000 -0.00000 0.00000 -0.00000 1.55080 A2 1.90320 -0.00000 -0.00000 0.00000 -0.00000 1.90320 A3 1.78726 -0.00000 -0.00000 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000102 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-3.828085D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.179892 5.338938 7.760169 2 9 0 -0.061041 7.397884 1.226794 3 9 0 2.934719 10.140174 4.857468 4 8 0 2.661475 5.911315 5.074923 5 1 0 1.713625 5.731439 5.007336 6 7 0 4.870034 6.188630 1.586734 7 7 0 4.825230 8.208538 2.605711 8 7 0 4.671881 7.215132 3.509177 9 7 0 1.846646 7.719291 8.777371 10 7 0 -0.025813 9.143478 16.002366 11 6 0 4.943380 7.541228 1.472598 12 6 0 4.690183 6.022823 2.884566 13 6 0 4.371247 7.507037 4.885706 14 6 0 2.860152 7.304907 5.166781 15 6 0 2.030702 8.087293 4.102526 16 6 0 1.298412 7.379711 3.146069 17 6 0 0.639462 8.090047 2.151532 18 6 0 0.644378 9.487201 2.115839 19 6 0 1.402442 10.183581 3.044053 20 6 0 2.091601 9.477119 3.994458 21 6 0 2.493524 7.835870 6.495139 22 6 0 2.160699 7.110815 7.621918 23 6 0 1.773958 5.495166 9.386060 24 6 0 1.637725 6.843126 9.764811 25 6 0 1.283022 7.313429 11.110693 26 6 0 1.204651 6.432247 12.198339 27 6 0 0.867105 6.898776 13.459939 28 6 0 0.604316 8.262999 13.646521 29 6 0 0.682393 9.154108 12.566059 30 6 0 1.020292 8.677111 11.309796 31 6 0 0.256853 8.748327 14.945765 32 1 0 5.096234 8.049270 0.530114 33 1 0 4.570254 5.088897 3.412743 34 1 0 1.273179 6.296694 3.121390 35 1 0 0.015171 9.983950 1.376164 36 1 0 2.489332 8.913801 6.616444 37 1 0 1.638038 4.616490 10.003222 38 1 0 1.415256 5.375343 12.073883 39 1 0 0.808981 6.215306 14.300361 40 1 0 0.477553 10.208791 12.717415 41 1 0 1.083274 9.355896 10.466216 42 1 0 4.660307 8.537869 5.077461 43 1 0 4.934274 6.835952 5.538368 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.207359 0.000000 3 F 5.661033 5.447616 0.000000 4 O 2.787486 4.942679 4.243253 0.000000 5 H 2.819495 4.496551 4.577169 0.967132 0.000000 6 N 6.787498 5.089926 5.482503 4.137886 4.676800 7 N 6.465357 5.141422 3.517905 4.007003 4.646064 8 N 5.272670 5.257682 3.659439 2.862382 3.632782 9 N 2.609949 7.794471 4.733944 4.200101 4.264085 10 N 9.342027 14.878369 11.574408 11.708006 11.642953 11 C 7.212523 5.012504 4.716628 4.565135 5.118694 12 C 5.526369 5.216620 4.891480 2.987600 3.667554 13 C 4.214881 5.748454 2.999636 2.346370 3.198515 14 C 3.324672 4.905660 2.853064 1.410677 1.953394 15 C 4.577561 3.622224 2.366750 2.465423 2.543476 16 C 5.121687 2.352033 3.636831 2.781116 2.520619 17 C 6.434154 1.350900 4.097965 4.169128 3.856485 18 C 7.171077 2.377659 3.631606 5.060812 4.858991 19 C 6.805640 3.633775 2.374496 4.895085 4.875745 20 C 5.595794 4.076401 1.376691 3.769234 3.898578 21 C 2.816617 5.871379 2.861195 2.397735 2.692663 22 C 1.777366 6.776145 4.173525 2.859504 2.989748 23 C 1.683066 8.576781 6.590266 4.421173 4.385509 24 C 2.564198 8.723032 6.052664 4.889926 4.886223 25 C 3.991116 9.975224 7.058429 6.347958 6.319737 26 C 4.673733 11.086443 8.404180 7.289497 7.242977 27 C 6.053419 12.278452 9.422537 8.631531 8.574717 28 C 6.758825 12.467587 9.284504 9.123300 9.070550 29 C 6.316217 11.498519 8.091209 8.399380 8.361363 30 C 5.008785 10.221185 6.887534 7.015465 6.991330 31 C 8.182591 13.788941 10.530049 10.548192 10.487906 32 H 8.253765 5.244726 5.269727 5.581594 6.071236 33 H 4.967541 5.617712 5.502509 2.661325 3.334054 34 H 4.822623 2.565590 4.532883 2.427381 2.017498 35 H 8.186432 2.591497 4.546169 6.104925 5.844143 36 H 3.766099 6.152294 2.190059 3.379474 3.649435 37 H 2.418021 9.362088 7.659716 5.197319 5.119345 38 H 4.381110 11.132361 8.780036 7.129219 7.081802 39 H 6.739550 13.155743 10.444692 9.414502 9.349483 40 H 7.154559 11.841691 8.235359 9.035789 9.001104 41 H 4.966006 9.513684 5.958272 6.589530 6.582812 42 H 4.856185 6.198252 2.365043 3.300624 4.069877 43 H 3.842404 6.622583 3.921700 2.497068 3.445943 6 7 8 9 10 6 N 0.000000 7 N 2.262819 0.000000 8 N 2.188323 1.351526 0.000000 9 N 7.949155 6.870278 5.999167 0.000000 10 N 15.508413 14.278553 13.485793 7.598352 0.000000 11 C 1.359385 1.320306 2.080313 7.936069 15.439373 12 C 1.320684 2.207566 1.346134 6.759354 14.284810 13 C 3.587507 2.428288 1.438896 4.643675 12.066159 14 C 4.254696 3.352187 2.457250 3.772966 11.363056 15 C 4.242162 3.172466 2.844039 4.692918 12.122334 16 C 4.075129 3.662975 3.396944 5.668107 13.044110 17 C 4.672485 4.212004 4.343856 6.745110 13.906758 18 C 5.386714 4.399373 4.829542 6.996211 13.906938 19 C 5.487040 3.975980 4.440413 6.256276 13.078211 20 C 4.932644 3.318229 3.465534 5.101591 12.197730 21 C 5.696809 4.550097 3.747869 2.375001 9.921909 22 C 6.679399 5.785072 4.819913 1.343110 8.896317 23 C 8.419980 7.914909 6.774511 2.307058 7.766908 24 C 8.818000 7.954699 6.962575 1.336544 6.853180 25 C 10.239025 9.256521 8.323286 2.434499 5.384291 26 C 11.229450 10.405879 9.388085 3.711019 4.830676 27 C 12.549930 11.627402 10.658052 4.853780 3.507125 28 C 12.959082 11.820261 10.973097 5.054465 2.592742 29 C 12.119239 10.828930 10.084778 4.215250 3.508544 30 C 10.749464 9.510952 8.736198 2.830805 4.830326 31 C 14.363049 13.169600 12.354704 6.452552 1.162949 32 H 2.151649 2.099265 3.122608 8.870511 16.334725 33 H 2.152577 3.232410 2.130846 6.566297 14.002217 34 H 3.912060 4.066712 3.541905 5.860271 13.255607 35 H 6.165913 5.272622 5.822461 7.953669 14.650388 36 H 6.196150 4.694656 4.159820 2.551374 9.719786 37 H 9.151759 8.819533 7.624288 3.342693 7.697516 38 H 11.071459 10.454721 9.345834 4.067822 5.631030 39 H 13.346504 12.524698 11.505273 5.817399 3.488251 40 H 12.623297 11.187039 10.552063 4.857568 3.489867 41 H 10.159544 8.781014 8.115502 2.472531 5.650146 42 H 4.212848 2.499041 2.051654 4.719756 11.902942 43 H 4.004817 3.239808 2.080923 4.561237 11.807727 11 12 13 14 15 11 C 0.000000 12 C 2.088856 0.000000 13 C 3.460898 2.511807 0.000000 14 C 4.247667 3.193941 1.550248 0.000000 15 C 3.962121 3.580266 2.535393 1.559728 0.000000 16 C 4.014023 3.662463 3.533392 2.554975 1.397043 17 C 4.391568 4.606419 4.662814 3.826178 2.396234 18 C 4.762562 5.381579 5.048045 4.356639 2.797957 19 C 4.689322 5.305336 4.401065 3.862338 2.430946 20 C 4.270842 4.462807 3.142027 2.585250 1.395351 21 C 5.595938 4.598770 2.494844 1.476778 2.449901 22 C 6.763336 5.479464 3.539827 2.560197 3.654659 23 C 8.766669 7.145083 5.571958 4.717764 5.890736 24 C 8.954077 7.571536 5.631925 4.780109 5.810667 25 C 10.312274 8.996865 6.951624 6.149594 7.090296 26 C 11.412688 9.953036 8.040964 7.276333 8.304440 27 C 12.677741 11.279261 9.282589 8.538949 9.504089 28 C 12.944220 11.727420 9.566249 8.826819 9.651595 29 C 11.992592 10.936116 8.678035 7.931676 8.636400 30 C 10.651353 9.565451 7.339407 6.557794 7.301613 31 C 14.315965 13.136031 10.939553 10.221993 11.007240 32 H 1.081548 3.132860 4.448686 5.201233 4.707554 33 H 3.149177 1.079616 2.838420 3.303302 3.989424 34 H 4.211622 3.436133 3.765072 2.778237 2.177778 35 H 5.501221 6.310431 6.117792 5.444260 3.884936 36 H 5.862206 5.208494 2.918226 2.197173 2.685747 37 H 9.604734 7.872015 6.481871 5.666772 6.857030 38 H 11.380947 9.776907 8.059273 7.315668 8.442510 39 H 13.542630 12.059070 10.148598 9.424268 10.439961 40 H 12.389730 11.487101 9.154014 8.433350 9.007182 41 H 9.953824 9.033305 6.735810 5.953811 6.557707 42 H 3.750795 3.336936 1.087630 2.183743 2.840482 43 H 4.126497 2.786292 1.092393 2.158699 3.472496 16 17 18 19 20 16 C 0.000000 17 C 1.388488 0.000000 18 C 2.435292 1.397618 0.000000 19 C 2.807653 2.400337 1.386069 0.000000 20 C 2.397505 2.725629 2.371448 1.370145 0.000000 21 C 3.585058 4.729596 5.032345 4.314186 3.018054 22 C 4.566078 5.761787 6.185737 5.565402 4.331586 23 C 6.535682 7.769098 8.370687 7.895588 6.710158 24 C 6.649120 7.779034 8.153811 7.508834 6.359316 25 C 7.964914 9.015757 9.275804 8.562868 7.481722 26 C 9.102201 10.198337 10.550045 9.895079 8.795544 27 C 10.334081 11.373259 11.637789 10.934679 9.886485 28 C 10.560372 11.496344 11.595555 10.804535 9.841160 29 C 9.605424 10.468832 10.455596 9.604524 8.692672 30 C 8.270855 9.184960 9.237229 8.410589 7.436525 31 C 11.924377 12.816869 12.857025 12.042552 11.127828 32 H 4.659933 4.742729 4.939757 4.951694 4.802942 33 H 4.002986 5.103791 6.036517 6.010555 5.073323 34 H 1.083593 2.135026 3.403800 3.889805 3.398112 35 H 3.400196 2.139580 1.090771 2.178584 3.379927 36 H 3.976835 4.902656 4.897763 3.944065 2.711149 37 H 7.400762 8.643598 9.323196 8.915045 7.741878 38 H 9.150792 10.316227 10.801123 10.230207 9.086205 39 H 11.225579 12.293798 12.617249 11.950058 10.885596 40 H 10.014397 10.777438 10.627414 9.717509 8.901150 41 H 7.585258 8.422193 8.362934 7.474988 6.550960 42 H 4.046472 4.992875 5.079382 4.178134 2.941655 43 H 4.386144 5.611491 6.094754 5.468278 4.176148 21 22 23 24 25 21 C 0.000000 22 C 1.380619 0.000000 23 C 3.788680 2.423239 0.000000 24 C 3.522597 2.221969 1.406771 0.000000 25 C 4.800167 3.603182 2.553715 1.469149 0.000000 26 C 6.013139 4.724205 3.018467 2.505681 1.401998 27 C 7.213309 5.983379 4.403293 3.775040 2.421545 28 C 7.409036 6.328166 5.213491 4.260475 2.791549 29 C 6.471013 5.550221 4.969081 3.755035 2.422177 30 C 5.104804 4.165844 3.793882 2.476228 1.402959 31 C 8.789104 7.742403 6.617777 5.690245 4.221342 32 H 6.511617 7.732513 9.797385 9.934570 11.270790 33 H 4.621670 5.254643 6.607938 7.212892 8.660998 34 H 3.903907 4.658889 6.335560 6.675816 8.053746 35 H 6.079506 7.201920 9.348848 9.103124 10.173504 36 H 1.084743 2.090392 4.457533 3.863307 4.920838 37 H 4.837655 3.487899 1.082328 2.239363 2.937007 38 H 6.191869 4.836066 2.714298 2.745121 2.168271 39 H 8.147724 6.872458 5.059658 4.653192 3.406549 40 H 6.957845 6.196331 5.915813 4.625103 3.407851 41 H 4.479815 3.780379 4.068048 2.667096 2.151028 42 H 2.682826 3.841717 6.012743 5.829185 7.021766 43 H 2.805799 3.479864 5.156553 5.360047 6.679105 26 27 28 29 30 26 C 0.000000 27 C 1.386802 0.000000 28 C 2.410246 1.401775 0.000000 29 C 2.795800 2.433036 1.402702 0.000000 30 C 2.421344 2.794468 2.409317 1.385604 0.000000 31 C 3.716301 2.449678 1.429793 2.451274 3.715935 32 H 12.405912 13.652456 13.865899 12.867269 11.541622 33 H 9.503609 10.859794 11.425139 10.743584 9.372351 34 H 9.078220 10.364024 10.728100 9.885121 8.531140 35 H 11.452028 12.500468 12.404452 11.240444 10.069516 36 H 6.242281 7.316103 7.307449 6.222595 4.923582 37 H 2.881552 4.213320 5.257303 5.298242 4.310149 38 H 1.084846 2.131307 3.386646 3.880514 3.411963 39 H 2.149911 1.084814 2.159269 3.414732 3.879254 40 H 3.880772 3.414570 2.159957 1.084999 2.149884 41 H 3.400398 3.878987 3.396787 2.147268 1.084594 42 H 8.190366 9.345637 9.484482 8.501920 7.218801 43 H 7.643840 8.904892 9.301997 8.534681 7.212386 31 32 33 34 35 31 C 0.000000 32 H 15.222328 0.000000 33 H 12.845523 4.165335 0.000000 34 H 12.118551 4.939837 3.523403 0.000000 35 H 13.627885 5.502362 6.989849 4.268988 0.000000 36 H 8.624902 6.677332 5.405907 4.532514 5.892981 37 H 6.588511 10.652834 7.228795 7.093364 10.289288 38 H 4.578933 12.407985 9.222332 9.000900 11.732037 39 H 2.671627 14.538352 11.573945 11.188901 13.485833 40 H 2.673426 13.210831 11.381583 10.393326 11.352899 41 H 4.595483 10.795242 8.950855 7.958723 9.174113 42 H 10.808243 4.594250 3.830771 4.507962 6.112940 43 H 10.678697 5.155674 2.775427 4.419978 7.171570 36 37 38 39 40 36 H 0.000000 37 H 5.537314 0.000000 38 H 6.592265 2.216558 0.000000 39 H 8.315530 4.659287 2.455669 0.000000 40 H 6.553327 6.323559 4.965444 4.308537 0.000000 41 H 4.122280 4.794173 4.305764 4.963790 2.482382 42 H 2.687550 6.983870 8.335577 10.261038 8.868838 43 H 3.384885 5.977132 7.565040 9.704421 9.098193 41 42 43 41 H 0.000000 42 H 6.519433 0.000000 43 H 6.742701 1.784381 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3401751 0.0577694 0.0549409 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.1072601294 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2815.0624980395 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.00D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-19779.chk" B after Tr= -0.000023 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= 36582192. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1786. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2302 1564. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1326. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2551 370. Error on total polarization charges = 0.01016 SCF Done: E(RAPFD) = -1753.59186300 A.U. after 5 cycles NFock= 5 Conv=0.35D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000603 -0.000000124 -0.000000310 2 9 0.000000048 0.000001378 -0.000000069 3 9 0.000000713 0.000000092 0.000000377 4 8 -0.000000406 0.000000129 -0.000000226 5 1 -0.000000454 0.000000385 -0.000000270 6 7 -0.000000270 0.000000043 -0.000000152 7 7 0.000000238 -0.000000091 0.000000134 8 7 -0.000000036 -0.000000176 -0.000000009 9 7 0.000000004 -0.000000177 0.000000012 10 7 0.000000248 -0.000000709 0.000000176 11 6 0.000000083 0.000000037 0.000000043 12 6 -0.000000337 -0.000000093 -0.000000177 13 6 0.000000007 -0.000000290 0.000000030 14 6 -0.000000044 0.000000074 -0.000000033 15 6 0.000000183 0.000000417 0.000000071 16 6 0.000000019 0.000000758 -0.000000038 17 6 0.000000216 0.000001078 0.000000043 18 6 0.000000583 0.000001072 0.000000239 19 6 0.000000742 0.000000746 0.000000346 20 6 0.000000533 0.000000421 0.000000264 21 6 0.000000073 -0.000000031 0.000000033 22 6 -0.000000141 -0.000000101 -0.000000065 23 6 -0.000000588 -0.000000247 -0.000000306 24 6 -0.000000249 -0.000000273 -0.000000108 25 6 -0.000000147 -0.000000360 -0.000000051 26 6 -0.000000398 -0.000000493 -0.000000189 27 6 -0.000000300 -0.000000594 -0.000000123 28 6 0.000000061 -0.000000543 0.000000062 29 6 0.000000313 -0.000000401 0.000000189 30 6 0.000000211 -0.000000326 0.000000128 31 6 0.000000153 -0.000000626 0.000000149 32 1 0.000000233 0.000000131 0.000000117 33 1 -0.000000591 -0.000000137 -0.000000309 34 1 -0.000000272 0.000000767 -0.000000199 35 1 0.000000724 0.000001340 0.000000301 36 1 0.000000351 -0.000000043 0.000000194 37 1 -0.000000832 -0.000000293 -0.000000431 38 1 -0.000000673 -0.000000531 -0.000000325 39 1 -0.000000493 -0.000000687 -0.000000215 40 1 0.000000584 -0.000000374 0.000000342 41 1 0.000000402 -0.000000217 0.000000231 42 1 0.000000281 -0.000000396 0.000000178 43 1 -0.000000169 -0.000000532 -0.000000056 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001378 RMS 0.000000402 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000020 RMS 0.000000005 Search for a local minimum. Step number 42 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 42 DE= -1.18D-11 DEPred=-3.83D-12 R= 3.09D+00 Trust test= 3.09D+00 RLast= 5.34D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 0 1 0 -1 ITU= 1 0 Eigenvalues --- 0.00058 0.00309 0.00544 0.00640 0.01069 Eigenvalues --- 0.01205 0.01430 0.01563 0.01587 0.01795 Eigenvalues --- 0.01829 0.01853 0.01921 0.02013 0.02055 Eigenvalues --- 0.02064 0.02095 0.02123 0.02129 0.02164 Eigenvalues --- 0.02167 0.02182 0.02195 0.02201 0.02257 Eigenvalues --- 0.02304 0.02345 0.02419 0.02453 0.02484 Eigenvalues --- 0.02582 0.03848 0.04535 0.05416 0.05511 Eigenvalues --- 0.05674 0.06485 0.06564 0.07215 0.07393 Eigenvalues --- 0.07771 0.08454 0.09221 0.11724 0.12823 Eigenvalues --- 0.15073 0.15594 0.15809 0.15852 0.15964 Eigenvalues --- 0.16000 0.16004 0.16006 0.16019 0.16082 Eigenvalues --- 0.16139 0.16650 0.18886 0.21097 0.22006 Eigenvalues --- 0.22955 0.23059 0.23407 0.23761 0.23900 Eigenvalues --- 0.24089 0.24670 0.24833 0.24859 0.24989 Eigenvalues --- 0.25036 0.25557 0.25621 0.25880 0.26182 Eigenvalues --- 0.27212 0.29836 0.32727 0.34051 0.34384 Eigenvalues --- 0.34764 0.34914 0.35046 0.35278 0.35289 Eigenvalues --- 0.35313 0.35387 0.35419 0.35601 0.35739 Eigenvalues --- 0.35908 0.36233 0.36357 0.37830 0.40013 Eigenvalues --- 0.40883 0.41198 0.41484 0.41735 0.42344 Eigenvalues --- 0.43595 0.43814 0.44568 0.44721 0.45420 Eigenvalues --- 0.45900 0.46386 0.46595 0.46934 0.48227 Eigenvalues --- 0.48788 0.51451 0.52036 0.52366 0.53043 Eigenvalues --- 0.53494 0.54003 0.55372 0.56317 0.58114 Eigenvalues --- 0.59921 0.67384 1.26281 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 42 41 40 39 38 37 36 35 34 33 RFO step: Lambda=-6.52922912D-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= 5.79474069D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002121 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35873 -0.00000 0.00000 -0.00000 -0.00000 3.35873 R2 3.18053 -0.00000 0.00000 -0.00000 -0.00000 3.18053 R3 2.55283 0.00000 0.00000 -0.00000 -0.00000 2.55283 R4 2.60157 0.00000 0.00000 0.00000 0.00000 2.60157 R5 1.82761 0.00000 0.00000 -0.00000 -0.00000 1.82761 R6 2.66579 -0.00000 0.00000 0.00000 0.00000 2.66579 R7 2.56887 -0.00000 0.00000 0.00000 0.00000 2.56887 R8 2.49573 0.00000 0.00000 0.00000 0.00000 2.49573 R9 2.55401 -0.00000 0.00000 0.00000 0.00000 2.55401 R10 2.49502 -0.00000 0.00000 -0.00000 -0.00000 2.49502 R11 2.54382 0.00000 0.00000 0.00000 0.00000 2.54382 R12 2.71912 0.00000 0.00000 0.00000 0.00000 2.71912 R13 2.53811 0.00000 0.00000 -0.00000 -0.00000 2.53811 R14 2.52570 0.00000 0.00000 0.00000 0.00000 2.52570 R15 2.19766 -0.00000 0.00000 0.00000 0.00000 2.19766 R16 2.04383 -0.00000 0.00000 0.00000 0.00000 2.04383 R17 2.04018 -0.00000 0.00000 -0.00000 -0.00000 2.04018 R18 2.92954 0.00000 0.00000 0.00000 0.00000 2.92954 R19 2.05532 -0.00000 0.00000 0.00000 0.00000 2.05532 R20 2.06432 0.00000 0.00000 0.00000 0.00000 2.06432 R21 2.94746 -0.00000 0.00000 0.00000 0.00000 2.94746 R22 2.79071 -0.00000 0.00000 -0.00000 -0.00000 2.79071 R23 2.64003 -0.00000 0.00000 -0.00000 -0.00000 2.64003 R24 2.63683 -0.00000 0.00000 0.00000 0.00000 2.63683 R25 2.62386 0.00000 0.00000 0.00000 0.00000 2.62386 R26 2.04769 -0.00000 0.00000 0.00000 0.00000 2.04769 R27 2.64112 -0.00000 0.00000 -0.00000 -0.00000 2.64112 R28 2.61929 -0.00000 0.00000 -0.00000 -0.00000 2.61929 R29 2.06126 -0.00000 0.00000 -0.00000 -0.00000 2.06126 R30 2.58920 0.00000 0.00000 0.00000 0.00000 2.58920 R31 2.60899 0.00000 0.00000 0.00000 0.00000 2.60899 R32 2.04987 0.00000 0.00000 0.00000 0.00000 2.04987 R33 2.65841 -0.00000 0.00000 0.00000 0.00000 2.65841 R34 2.04530 -0.00000 0.00000 -0.00000 -0.00000 2.04530 R35 2.77629 -0.00000 0.00000 0.00000 0.00000 2.77629 R36 2.64939 -0.00000 0.00000 0.00000 0.00000 2.64939 R37 2.65121 -0.00000 0.00000 0.00000 0.00000 2.65121 R38 2.62068 0.00000 0.00000 -0.00000 -0.00000 2.62068 R39 2.05006 -0.00000 0.00000 -0.00000 -0.00000 2.05006 R40 2.64897 0.00000 0.00000 -0.00000 -0.00000 2.64897 R41 2.05000 0.00000 0.00000 -0.00000 -0.00000 2.05000 R42 2.65072 0.00000 0.00000 -0.00000 -0.00000 2.65072 R43 2.70192 0.00000 0.00000 0.00000 0.00000 2.70192 R44 2.61841 0.00000 0.00000 -0.00000 -0.00000 2.61841 R45 2.05035 0.00000 0.00000 -0.00000 -0.00000 2.05035 R46 2.04959 -0.00000 0.00000 -0.00000 -0.00000 2.04959 A1 1.55080 0.00000 0.00000 0.00000 0.00000 1.55080 A2 1.90320 0.00000 0.00000 0.00000 0.00000 1.90320 A3 1.78726 -0.00000 0.00000 0.00000 0.00000 1.78726 A4 1.78478 0.00000 0.00000 0.00000 0.00000 1.78478 A5 1.91698 -0.00000 0.00000 -0.00000 -0.00000 1.91698 A6 2.11075 -0.00000 0.00000 0.00000 0.00000 2.11075 A7 2.24775 0.00000 0.00000 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000130 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.404191D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.179900 5.338938 7.760170 2 9 0 -0.061042 7.397866 1.226797 3 9 0 2.934706 10.140175 4.857466 4 8 0 2.661485 5.911315 5.074925 5 1 0 1.713636 5.731434 5.007336 6 7 0 4.870040 6.188639 1.586734 7 7 0 4.825226 8.208547 2.605709 8 7 0 4.671883 7.215142 3.509176 9 7 0 1.846646 7.719290 8.777371 10 7 0 -0.025810 9.143481 16.002366 11 6 0 4.943379 7.541237 1.472597 12 6 0 4.690191 6.022832 2.884566 13 6 0 4.371248 7.507046 4.885705 14 6 0 2.860154 7.304908 5.166781 15 6 0 2.030699 8.087289 4.102527 16 6 0 1.298413 7.379703 3.146071 17 6 0 0.639458 8.090034 2.151533 18 6 0 0.644366 9.487188 2.115840 19 6 0 1.402427 10.183573 3.044052 20 6 0 2.091590 9.477115 3.994457 21 6 0 2.493525 7.835870 6.495139 22 6 0 2.160701 7.110815 7.621919 23 6 0 1.773963 5.495166 9.386061 24 6 0 1.637726 6.843125 9.764811 25 6 0 1.283021 7.313429 11.110693 26 6 0 1.204614 6.432241 12.198332 27 6 0 0.867068 6.898771 13.459932 28 6 0 0.604316 8.263000 13.646521 29 6 0 0.682431 9.154115 12.566065 30 6 0 1.020329 8.677116 11.309803 31 6 0 0.256855 8.748329 14.945764 32 1 0 5.096228 8.049279 0.530112 33 1 0 4.570268 5.088905 3.412744 34 1 0 1.273185 6.296685 3.121392 35 1 0 0.015156 9.983933 1.376164 36 1 0 2.489329 8.913801 6.616444 37 1 0 1.638047 4.616489 10.003222 38 1 0 1.415188 5.375332 12.073871 39 1 0 0.808915 6.215296 14.300349 40 1 0 0.477619 10.208802 12.717427 41 1 0 1.083339 9.355906 10.466229 42 1 0 4.660302 8.537880 5.077459 43 1 0 4.934279 6.835965 5.538367 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.207355 0.000000 3 F 5.661034 5.447616 0.000000 4 O 2.787486 4.942679 4.243253 0.000000 5 H 2.819494 4.496550 4.577169 0.967132 0.000000 6 N 6.787500 5.089927 5.482503 4.137886 4.676798 7 N 6.465359 5.141421 3.517905 4.007003 4.646062 8 N 5.272672 5.257682 3.659439 2.862382 3.632781 9 N 2.609949 7.794470 4.733944 4.200101 4.264086 10 N 9.342028 14.878368 11.574405 11.708006 11.642955 11 C 7.212525 5.012504 4.716628 4.565135 5.118693 12 C 5.526372 5.216621 4.891480 2.987600 3.667553 13 C 4.214884 5.748454 2.999636 2.346370 3.198515 14 C 3.324673 4.905660 2.853064 1.410677 1.953394 15 C 4.577559 3.622224 2.366750 2.465423 2.543475 16 C 5.121684 2.352033 3.636831 2.781116 2.520617 17 C 6.434151 1.350900 4.097965 4.169129 3.856484 18 C 7.171074 2.377659 3.631606 5.060812 4.858990 19 C 6.805638 3.633775 2.374496 4.895085 4.875744 20 C 5.595793 4.076401 1.376691 3.769234 3.898577 21 C 2.816618 5.871379 2.861195 2.397735 2.692664 22 C 1.777366 6.776144 4.173525 2.859504 2.989749 23 C 1.683066 8.576777 6.590267 4.421172 4.385509 24 C 2.564198 8.723029 6.052664 4.889926 4.886224 25 C 3.991116 9.975221 7.058428 6.347959 6.319739 26 C 4.673733 11.086429 8.404184 7.289497 7.242973 27 C 6.053420 12.278439 9.422540 8.631532 8.574714 28 C 6.758826 12.467586 9.284503 9.123301 9.070553 29 C 6.316219 11.498529 8.091203 8.399380 8.361370 30 C 5.008786 10.221197 6.887528 7.015466 6.991338 31 C 8.182592 13.788940 10.530047 10.548193 10.487908 32 H 8.253766 5.244725 5.269727 5.581594 6.071234 33 H 4.967544 5.617713 5.502510 2.661326 3.334054 34 H 4.822621 2.565590 4.532883 2.427381 2.017497 35 H 8.186429 2.591497 4.546169 6.104925 5.844142 36 H 3.766099 6.152295 2.190059 3.379474 3.649437 37 H 2.418020 9.362084 7.659716 5.197318 5.119345 38 H 4.381110 11.132337 8.780044 7.129220 7.081793 39 H 6.739550 13.155723 10.444697 9.414503 9.349477 40 H 7.154560 11.841710 8.235349 9.035790 9.001114 41 H 4.966007 9.513707 5.958260 6.589530 6.582825 42 H 4.856188 6.198252 2.365043 3.300624 4.069877 43 H 3.842408 6.622583 3.921700 2.497068 3.445944 6 7 8 9 10 6 N 0.000000 7 N 2.262819 0.000000 8 N 2.188323 1.351526 0.000000 9 N 7.949156 6.870278 5.999168 0.000000 10 N 15.508413 14.278552 13.485793 7.598352 0.000000 11 C 1.359385 1.320306 2.080313 7.936069 15.439372 12 C 1.320684 2.207566 1.346134 6.759355 14.284810 13 C 3.587507 2.428288 1.438896 4.643676 12.066158 14 C 4.254696 3.352187 2.457250 3.772966 11.363056 15 C 4.242162 3.172466 2.844039 4.692917 12.122332 16 C 4.075130 3.662974 3.396944 5.668106 13.044110 17 C 4.672486 4.212004 4.343856 6.745109 13.906758 18 C 5.386715 4.399373 4.829542 6.996209 13.906936 19 C 5.487041 3.975981 4.440413 6.256274 13.078208 20 C 4.932645 3.318229 3.465535 5.101590 12.197728 21 C 5.696809 4.550097 3.747869 2.375001 9.921908 22 C 6.679400 5.785073 4.819914 1.343110 8.896317 23 C 8.419982 7.914910 6.774513 2.307058 7.766910 24 C 8.818001 7.954701 6.962577 1.336544 6.853181 25 C 10.239026 9.256522 8.323287 2.434499 5.384291 26 C 11.229457 10.405888 9.388095 3.711020 4.830677 27 C 12.549936 11.627410 10.658060 4.853782 3.507125 28 C 12.959083 11.820260 10.973097 5.054465 2.592742 29 C 12.119234 10.828921 10.084770 4.215249 3.508544 30 C 10.749459 9.510944 8.736189 2.830802 4.830326 31 C 14.363049 13.169599 12.354703 6.452552 1.162949 32 H 2.151649 2.099265 3.122608 8.870511 16.334724 33 H 2.152577 3.232410 2.130846 6.566298 14.002218 34 H 3.912060 4.066711 3.541905 5.860271 13.255608 35 H 6.165914 5.272622 5.822461 7.953668 14.650386 36 H 6.196150 4.694655 4.159820 2.551374 9.719785 37 H 9.151760 8.819534 7.624290 3.342693 7.697519 38 H 11.071473 10.454739 9.345853 4.067826 5.631030 39 H 13.346514 12.524711 11.505287 5.817401 3.488251 40 H 12.623288 11.187025 10.552049 4.857565 3.489868 41 H 10.159533 8.780997 8.115486 2.472527 5.650146 42 H 4.212848 2.499041 2.051654 4.719757 11.902940 43 H 4.004817 3.239808 2.080923 4.561238 11.807726 11 12 13 14 15 11 C 0.000000 12 C 2.088856 0.000000 13 C 3.460898 2.511807 0.000000 14 C 4.247667 3.193942 1.550248 0.000000 15 C 3.962121 3.580267 2.535393 1.559728 0.000000 16 C 4.014023 3.662464 3.533392 2.554976 1.397043 17 C 4.391568 4.606420 4.662814 3.826178 2.396234 18 C 4.762562 5.381580 5.048046 4.356639 2.797957 19 C 4.689323 5.305337 4.401066 3.862338 2.430946 20 C 4.270843 4.462808 3.142027 2.585250 1.395351 21 C 5.595938 4.598770 2.494844 1.476778 2.449901 22 C 6.763337 5.479465 3.539828 2.560197 3.654658 23 C 8.766671 7.145086 5.571961 4.717764 5.890734 24 C 8.954078 7.571538 5.631927 4.780110 5.810666 25 C 10.312275 8.996867 6.951626 6.149594 7.090295 26 C 11.412696 9.953045 8.040976 7.276336 8.304437 27 C 12.677747 11.279269 9.282599 8.538951 9.504086 28 C 12.944220 11.727421 9.566249 8.826819 9.651594 29 C 11.992585 10.936110 8.678026 7.931674 8.636402 30 C 10.651346 9.565445 7.339398 6.557792 7.301615 31 C 14.315964 13.136031 10.939552 10.221993 11.007239 32 H 1.081548 3.132860 4.448686 5.201233 4.707554 33 H 3.149177 1.079616 2.838420 3.303303 3.989426 34 H 4.211622 3.436133 3.765073 2.778238 2.177778 35 H 5.501222 6.310432 6.117792 5.444260 3.884936 36 H 5.862206 5.208494 2.918225 2.197173 2.685748 37 H 9.604736 7.872017 6.481874 5.666772 6.857028 38 H 11.380962 9.776923 8.059294 7.315674 8.442505 39 H 13.542641 12.059081 10.148613 9.424271 10.439956 40 H 12.389718 11.487091 9.153998 8.433345 9.007185 41 H 9.953811 9.033293 6.735790 5.953806 6.557712 42 H 3.750795 3.336936 1.087630 2.183743 2.840482 43 H 4.126497 2.786292 1.092393 2.158699 3.472496 16 17 18 19 20 16 C 0.000000 17 C 1.388488 0.000000 18 C 2.435292 1.397618 0.000000 19 C 2.807653 2.400337 1.386069 0.000000 20 C 2.397505 2.725629 2.371448 1.370145 0.000000 21 C 3.585058 4.729596 5.032345 4.314186 3.018053 22 C 4.566077 5.761786 6.185736 5.565400 4.331585 23 C 6.535679 7.769095 8.370684 7.895586 6.710156 24 C 6.649118 7.779031 8.153809 7.508832 6.359315 25 C 7.964913 9.015755 9.275802 8.562866 7.481720 26 C 9.102193 10.198326 10.550035 9.895072 8.795542 27 C 10.334074 11.373249 11.637780 10.934673 9.886482 28 C 10.560371 11.496343 11.595553 10.804532 9.841158 29 C 9.605429 10.468840 10.455601 9.604525 8.692671 30 C 8.270861 9.184969 9.237236 8.410591 7.436524 31 C 11.924376 12.816868 12.857023 12.042550 11.127826 32 H 4.659933 4.742728 4.939757 4.951695 4.802942 33 H 4.002987 5.103792 6.036519 6.010557 5.073324 34 H 1.083593 2.135026 3.403800 3.889805 3.398113 35 H 3.400196 2.139580 1.090771 2.178584 3.379927 36 H 3.976836 4.902657 4.897764 3.944066 2.711149 37 H 7.400759 8.643594 9.323192 8.915043 7.741876 38 H 9.150779 10.316209 10.801107 10.230199 9.086203 39 H 11.225567 12.293782 12.617234 11.950049 10.885592 40 H 10.014407 10.777452 10.627425 9.717514 8.901150 41 H 7.585272 8.422211 8.362950 7.474995 6.550961 42 H 4.046472 4.992875 5.079382 4.178134 2.941656 43 H 4.386144 5.611491 6.094755 5.468278 4.176148 21 22 23 24 25 21 C 0.000000 22 C 1.380619 0.000000 23 C 3.788680 2.423239 0.000000 24 C 3.522597 2.221969 1.406771 0.000000 25 C 4.800167 3.603182 2.553715 1.469150 0.000000 26 C 6.013142 4.724206 3.018467 2.505681 1.401998 27 C 7.213311 5.983381 4.403293 3.775040 2.421545 28 C 7.409036 6.328167 5.213492 4.260476 2.791549 29 C 6.471011 5.550220 4.969083 3.755036 2.422177 30 C 5.104801 4.165842 3.793884 2.476228 1.402960 31 C 8.789104 7.742403 6.617779 5.690245 4.221342 32 H 6.511617 7.732513 9.797386 9.934572 11.270791 33 H 4.621671 5.254644 6.607941 7.212894 8.661000 34 H 3.903907 4.658888 6.335558 6.675815 8.053745 35 H 6.079506 7.201918 9.348844 9.103121 10.173501 36 H 1.084743 2.090392 4.457533 3.863308 4.920838 37 H 4.837655 3.487898 1.082328 2.239363 2.937008 38 H 6.191875 4.836070 2.714296 2.745123 2.168271 39 H 8.147728 6.872460 5.059657 4.653192 3.406549 40 H 6.957840 6.196329 5.915816 4.625102 3.407852 41 H 4.479809 3.780376 4.068051 2.667096 2.151028 42 H 2.682826 3.841718 6.012746 5.829188 7.021768 43 H 2.805799 3.479866 5.156558 5.360051 6.679108 26 27 28 29 30 26 C 0.000000 27 C 1.386802 0.000000 28 C 2.410246 1.401775 0.000000 29 C 2.795800 2.433036 1.402702 0.000000 30 C 2.421344 2.794468 2.409317 1.385604 0.000000 31 C 3.716301 2.449678 1.429793 2.451274 3.715935 32 H 12.405920 13.652462 13.865898 12.867263 11.541616 33 H 9.503617 10.859802 11.425141 10.743580 9.372346 34 H 9.078212 10.364017 10.728100 9.885128 8.531147 35 H 11.452015 12.500456 12.404450 11.240451 10.069525 36 H 6.242284 7.316106 7.307448 6.222590 4.923577 37 H 2.881550 4.213320 5.257306 5.298246 4.310153 38 H 1.084846 2.131307 3.386645 3.880514 3.411963 39 H 2.149911 1.084814 2.159269 3.414732 3.879254 40 H 3.880772 3.414570 2.159957 1.084999 2.149883 41 H 3.400398 3.878987 3.396787 2.147268 1.084594 42 H 8.190380 9.345649 9.484482 8.501908 7.218789 43 H 7.643856 8.904906 9.301998 8.534670 7.212373 31 32 33 34 35 31 C 0.000000 32 H 15.222327 0.000000 33 H 12.845524 4.165335 0.000000 34 H 12.118551 4.939836 3.523404 0.000000 35 H 13.627882 5.502362 6.989850 4.268987 0.000000 36 H 8.624900 6.677332 5.405907 4.532515 5.892982 37 H 6.588514 10.652835 7.228797 7.093362 10.289284 38 H 4.578932 12.407999 9.222348 9.000886 11.732017 39 H 2.671627 14.538362 11.573957 11.188890 13.485815 40 H 2.673426 13.210819 11.381574 10.393338 11.352915 41 H 4.595483 10.795230 8.950845 7.958738 9.174133 42 H 10.808242 4.594250 3.830771 4.507962 6.112941 43 H 10.678697 5.155674 2.775427 4.419978 7.171570 36 37 38 39 40 36 H 0.000000 37 H 5.537314 0.000000 38 H 6.592273 2.216550 0.000000 39 H 8.315535 4.659285 2.455669 0.000000 40 H 6.553319 6.323564 4.965444 4.308537 0.000000 41 H 4.122270 4.794179 4.305765 4.963790 2.482382 42 H 2.687549 6.983872 8.335602 10.261056 8.868817 43 H 3.384884 5.977136 7.565069 9.704442 9.098173 41 42 43 41 H 0.000000 42 H 6.519407 0.000000 43 H 6.742675 1.784381 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3401750 0.0577694 0.0549409 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.1072375931 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2815.0624755172 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.00D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-19779.chk" B after Tr= 0.000030 -0.000017 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= 36582192. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2852. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2374 1508. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2852. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2551 370. Error on total polarization charges = 0.01016 SCF Done: E(RAPFD) = -1753.59186300 A.U. after 5 cycles NFock= 5 Conv=0.36D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000606 -0.000000114 -0.000000358 2 9 0.000000063 0.000001390 -0.000000070 3 9 0.000000652 0.000000079 0.000000379 4 8 -0.000000405 0.000000133 -0.000000253 5 1 -0.000000461 0.000000386 -0.000000263 6 7 -0.000000266 0.000000032 -0.000000139 7 7 0.000000232 -0.000000058 0.000000157 8 7 -0.000000050 -0.000000175 -0.000000046 9 7 -0.000000024 -0.000000183 0.000000010 10 7 0.000000242 -0.000000710 0.000000179 11 6 0.000000071 0.000000020 0.000000072 12 6 -0.000000342 -0.000000094 -0.000000166 13 6 0.000000029 -0.000000283 0.000000032 14 6 -0.000000031 0.000000027 -0.000000026 15 6 0.000000173 0.000000456 0.000000074 16 6 -0.000000012 0.000000736 -0.000000043 17 6 0.000000218 0.000001048 0.000000066 18 6 0.000000558 0.000001089 0.000000251 19 6 0.000000755 0.000000713 0.000000383 20 6 0.000000632 0.000000455 0.000000203 21 6 0.000000069 -0.000000020 0.000000056 22 6 -0.000000113 -0.000000094 -0.000000061 23 6 -0.000000591 -0.000000251 -0.000000281 24 6 -0.000000240 -0.000000244 -0.000000143 25 6 -0.000000139 -0.000000359 -0.000000056 26 6 -0.000000405 -0.000000498 -0.000000161 27 6 -0.000000287 -0.000000570 -0.000000121 28 6 0.000000054 -0.000000541 0.000000062 29 6 0.000000300 -0.000000427 0.000000202 30 6 0.000000203 -0.000000313 0.000000139 31 6 0.000000166 -0.000000636 0.000000113 32 1 0.000000234 0.000000134 0.000000119 33 1 -0.000000597 -0.000000146 -0.000000315 34 1 -0.000000266 0.000000761 -0.000000192 35 1 0.000000726 0.000001349 0.000000291 36 1 0.000000352 -0.000000044 0.000000195 37 1 -0.000000837 -0.000000316 -0.000000415 38 1 -0.000000654 -0.000000527 -0.000000328 39 1 -0.000000484 -0.000000683 -0.000000218 40 1 0.000000582 -0.000000380 0.000000338 41 1 0.000000395 -0.000000219 0.000000226 42 1 0.000000282 -0.000000391 0.000000174 43 1 -0.000000179 -0.000000533 -0.000000064 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001390 RMS 0.000000402 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000057 RMS 0.000000014 Search for a local minimum. Step number 43 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 43 DE= -3.23D-11 DEPred=-1.40D-12 R= 2.30D+01 Trust test= 2.30D+01 RLast= 6.79D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 0 1 0 ITU= -1 1 0 Eigenvalues --- 0.00044 0.00331 0.00545 0.00647 0.01077 Eigenvalues --- 0.01207 0.01430 0.01564 0.01588 0.01795 Eigenvalues --- 0.01829 0.01853 0.01945 0.02013 0.02054 Eigenvalues --- 0.02064 0.02094 0.02123 0.02129 0.02165 Eigenvalues --- 0.02167 0.02183 0.02195 0.02201 0.02250 Eigenvalues --- 0.02300 0.02352 0.02422 0.02453 0.02492 Eigenvalues --- 0.02583 0.03886 0.04537 0.05423 0.05511 Eigenvalues --- 0.05675 0.06469 0.06572 0.07220 0.07406 Eigenvalues --- 0.07773 0.08453 0.09229 0.11741 0.12839 Eigenvalues --- 0.15171 0.15619 0.15801 0.15862 0.15966 Eigenvalues --- 0.16000 0.16004 0.16006 0.16022 0.16085 Eigenvalues --- 0.16141 0.16663 0.18919 0.21072 0.22010 Eigenvalues --- 0.22953 0.23059 0.23414 0.23761 0.23912 Eigenvalues --- 0.24098 0.24689 0.24867 0.24868 0.25006 Eigenvalues --- 0.25056 0.25574 0.25761 0.25881 0.26237 Eigenvalues --- 0.27301 0.29883 0.32721 0.34055 0.34384 Eigenvalues --- 0.34832 0.34925 0.35049 0.35278 0.35289 Eigenvalues --- 0.35313 0.35387 0.35425 0.35606 0.35741 Eigenvalues --- 0.35913 0.36298 0.36374 0.37944 0.40113 Eigenvalues --- 0.40936 0.41201 0.41525 0.41787 0.42345 Eigenvalues --- 0.43598 0.43957 0.44570 0.44811 0.45427 Eigenvalues --- 0.45919 0.46425 0.46609 0.46953 0.48235 Eigenvalues --- 0.48809 0.51485 0.52087 0.52413 0.53138 Eigenvalues --- 0.53522 0.54059 0.55429 0.56358 0.58184 Eigenvalues --- 0.59917 0.67403 1.26324 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 43 42 41 40 39 38 37 36 35 34 RFO step: Lambda=-3.43334102D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 4.39143123D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005199 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35873 -0.00000 0.00000 0.00000 0.00000 3.35873 R2 3.18053 0.00000 0.00000 0.00000 0.00000 3.18054 R3 2.55283 -0.00000 0.00000 0.00000 0.00000 2.55283 R4 2.60157 -0.00000 0.00000 0.00000 0.00000 2.60157 R5 1.82761 0.00000 0.00000 0.00000 0.00000 1.82761 R6 2.66579 -0.00000 0.00000 -0.00000 -0.00000 2.66579 R7 2.56887 0.00000 0.00000 -0.00000 -0.00000 2.56887 R8 2.49573 -0.00000 0.00000 -0.00000 -0.00000 2.49573 R9 2.55401 -0.00000 0.00000 -0.00000 -0.00000 2.55401 R10 2.49502 -0.00000 0.00000 0.00000 0.00000 2.49502 R11 2.54382 -0.00000 0.00000 0.00000 0.00000 2.54382 R12 2.71912 -0.00000 0.00000 -0.00000 -0.00000 2.71912 R13 2.53811 -0.00000 0.00000 0.00000 0.00000 2.53811 R14 2.52570 -0.00000 0.00000 -0.00000 -0.00000 2.52570 R15 2.19766 -0.00000 0.00000 0.00000 0.00000 2.19766 R16 2.04383 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0.00000 2.04530 R35 2.77629 -0.00000 0.00000 -0.00000 -0.00000 2.77629 R36 2.64939 0.00000 0.00000 -0.00000 -0.00000 2.64939 R37 2.65121 -0.00000 0.00000 -0.00000 -0.00000 2.65121 R38 2.62068 -0.00000 0.00000 0.00000 0.00000 2.62068 R39 2.05006 -0.00000 0.00000 0.00000 0.00000 2.05006 R40 2.64897 -0.00000 0.00000 0.00000 0.00000 2.64897 R41 2.05000 -0.00000 0.00000 0.00000 0.00000 2.05000 R42 2.65072 -0.00000 0.00000 0.00000 0.00000 2.65072 R43 2.70192 -0.00000 0.00000 -0.00000 -0.00000 2.70192 R44 2.61841 -0.00000 0.00000 0.00000 0.00000 2.61841 R45 2.05035 -0.00000 0.00000 0.00000 0.00000 2.05035 R46 2.04959 0.00000 0.00000 0.00000 0.00000 2.04959 A1 1.55080 -0.00000 0.00000 -0.00000 -0.00000 1.55080 A2 1.90320 -0.00000 0.00000 0.00000 0.00000 1.90320 A3 1.78726 -0.00000 0.00000 0.00000 0.00000 1.78726 A4 1.78478 -0.00000 0.00000 -0.00000 -0.00000 1.78478 A5 1.91698 0.00000 0.00000 0.00000 0.00000 1.91698 A6 2.11075 -0.00000 0.00000 -0.00000 -0.00000 2.11075 A7 2.24775 -0.00000 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3.14139 0.00000 0.00000 -0.00000 -0.00000 3.14139 D101 3.14105 0.00000 0.00000 0.00000 0.00000 3.14105 D102 -0.00184 0.00000 0.00000 -0.00000 -0.00000 -0.00184 D103 0.00095 0.00000 0.00000 0.00000 0.00000 0.00096 D104 3.14082 -0.00000 0.00000 -0.00000 -0.00000 3.14082 D105 -3.13933 0.00000 0.00000 0.00000 0.00000 -3.13933 D106 0.00054 -0.00000 0.00000 0.00000 0.00000 0.00054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000318 0.000006 NO RMS Displacement 0.000052 0.000004 NO Predicted change in Energy=-6.581422D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.179882 5.338938 7.760167 2 9 0 -0.061044 7.397909 1.226797 3 9 0 2.934741 10.140172 4.857471 4 8 0 2.661464 5.911314 5.074921 5 1 0 1.713612 5.731445 5.007336 6 7 0 4.870022 6.188618 1.586731 7 7 0 4.825237 8.208525 2.605713 8 7 0 4.671879 7.215119 3.509176 9 7 0 1.846648 7.719292 8.777372 10 7 0 -0.025821 9.143475 16.002365 11 6 0 4.943381 7.541216 1.472598 12 6 0 4.690170 6.022810 2.884563 13 6 0 4.371248 7.507024 4.885706 14 6 0 2.860151 7.304905 5.166781 15 6 0 2.030707 8.087299 4.102527 16 6 0 1.298411 7.379724 3.146071 17 6 0 0.639466 8.090066 2.151534 18 6 0 0.644394 9.487220 2.115842 19 6 0 1.402464 10.183593 3.044056 20 6 0 2.091618 9.477124 3.994459 21 6 0 2.493528 7.835869 6.495139 22 6 0 2.160697 7.110815 7.621918 23 6 0 1.773950 5.495167 9.386059 24 6 0 1.637725 6.843127 9.764810 25 6 0 1.283022 7.313431 11.110693 26 6 0 1.204704 6.432256 12.198349 27 6 0 0.867157 6.898784 13.459949 28 6 0 0.604313 8.262998 13.646520 29 6 0 0.682338 9.154100 12.566048 30 6 0 1.020239 8.677103 11.309786 31 6 0 0.256848 8.748325 14.945764 32 1 0 5.096240 8.049258 0.530115 33 1 0 4.570233 5.088884 3.412738 34 1 0 1.273168 6.296707 3.121390 35 1 0 0.015191 9.983974 1.376167 36 1 0 2.489342 8.913800 6.616445 37 1 0 1.638022 4.616492 10.003220 38 1 0 1.415356 5.375361 12.073900 39 1 0 0.809075 6.215320 14.300379 40 1 0 0.477455 10.208775 12.717396 41 1 0 1.083181 9.355882 10.466197 42 1 0 4.660316 8.537853 5.077463 43 1 0 4.934270 6.835933 5.538366 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.207360 0.000000 3 F 5.661034 5.447617 0.000000 4 O 2.787487 4.942679 4.243253 0.000000 5 H 2.819495 4.496552 4.577170 0.967132 0.000000 6 N 6.787497 5.089926 5.482502 4.137885 4.676801 7 N 6.465356 5.141425 3.517904 4.007004 4.646066 8 N 5.272668 5.257683 3.659438 2.862382 3.632783 9 N 2.609949 7.794470 4.733944 4.200101 4.264083 10 N 9.342026 14.878362 11.574411 11.708005 11.642948 11 C 7.212523 5.012507 4.716627 4.565135 5.118696 12 C 5.526368 5.216620 4.891479 2.987599 3.667554 13 C 4.214879 5.748455 2.999636 2.346370 3.198515 14 C 3.324672 4.905660 2.853064 1.410677 1.953394 15 C 4.577562 3.622224 2.366750 2.465423 2.543477 16 C 5.121688 2.352033 3.636831 2.781116 2.520619 17 C 6.434155 1.350901 4.097966 4.169128 3.856486 18 C 7.171079 2.377659 3.631607 5.060812 4.858992 19 C 6.805642 3.633775 2.374496 4.895085 4.875746 20 C 5.595796 4.076401 1.376691 3.769234 3.898579 21 C 2.816617 5.871378 2.861195 2.397735 2.692662 22 C 1.777366 6.776145 4.173525 2.859504 2.989747 23 C 1.683067 8.576783 6.590267 4.421173 4.385509 24 C 2.564198 8.723031 6.052663 4.889926 4.886221 25 C 3.991115 9.975222 7.058429 6.347958 6.319735 26 C 4.673732 11.086459 8.404175 7.289496 7.242983 27 C 6.053419 12.278465 9.422533 8.631531 8.574721 28 C 6.758823 12.467583 9.284507 9.123300 9.070546 29 C 6.316216 11.498497 8.091218 8.399379 8.361353 30 C 5.008783 10.221163 6.887543 7.015464 6.991319 31 C 8.182590 13.788935 10.530052 10.548191 10.487901 32 H 8.253765 5.244730 5.269726 5.581595 6.071238 33 H 4.967539 5.617709 5.502508 2.661324 3.334053 34 H 4.822624 2.565590 4.532883 2.427380 2.017499 35 H 8.186435 2.591497 4.546169 6.104925 5.844145 36 H 3.766099 6.152292 2.190059 3.379474 3.649434 37 H 2.418022 9.362090 7.659717 5.197320 5.119346 38 H 4.381109 11.132391 8.780023 7.129217 7.081814 39 H 6.739550 13.155767 10.444684 9.414502 9.349491 40 H 7.154557 11.841656 8.235373 9.035789 9.001088 41 H 4.966004 9.513645 5.958288 6.589529 6.582793 42 H 4.856183 6.198252 2.365043 3.300624 4.069878 43 H 3.842401 6.622583 3.921700 2.497068 3.445943 6 7 8 9 10 6 N 0.000000 7 N 2.262819 0.000000 8 N 2.188323 1.351526 0.000000 9 N 7.949155 6.870278 5.999167 0.000000 10 N 15.508415 14.278557 13.485796 7.598353 0.000000 11 C 1.359385 1.320306 2.080313 7.936069 15.439376 12 C 1.320684 2.207566 1.346134 6.759354 14.284812 13 C 3.587507 2.428288 1.438896 4.643675 12.066163 14 C 4.254695 3.352188 2.457249 3.772966 11.363057 15 C 4.242161 3.172467 2.844038 4.692918 12.122333 16 C 4.075130 3.662977 3.396944 5.668106 13.044106 17 C 4.672485 4.212006 4.343856 6.745109 13.906754 18 C 5.386712 4.399373 4.829541 6.996210 13.906936 19 C 5.487037 3.975979 4.440411 6.256276 13.078212 20 C 4.932642 3.318228 3.465533 5.101591 12.197732 21 C 5.696809 4.550097 3.747869 2.375001 9.921909 22 C 6.679399 5.785072 4.819913 1.343110 8.896317 23 C 8.419979 7.914908 6.774510 2.307058 7.766906 24 C 8.817999 7.954698 6.962573 1.336544 6.853180 25 C 10.239024 9.256520 8.323285 2.434499 5.384291 26 C 11.229441 10.405866 9.388072 3.711016 4.830676 27 C 12.549923 11.627393 10.658042 4.853778 3.507125 28 C 12.959083 11.820262 10.973098 5.054465 2.592742 29 C 12.119248 10.828943 10.084791 4.215253 3.508544 30 C 10.749473 9.510965 8.736211 2.830808 4.830326 31 C 14.363050 13.169602 12.354706 6.452552 1.162949 32 H 2.151649 2.099265 3.122607 8.870511 16.334728 33 H 2.152577 3.232410 2.130846 6.566297 14.002219 34 H 3.912062 4.066715 3.541906 5.860269 13.255601 35 H 6.165911 5.272623 5.822460 7.953669 14.650385 36 H 6.196150 4.694656 4.159821 2.551374 9.719788 37 H 9.151759 8.819533 7.624287 3.342694 7.697512 38 H 11.071442 10.454697 9.345809 4.067816 5.631031 39 H 13.346492 12.524682 11.505256 5.817397 3.488251 40 H 12.623311 11.187061 10.552084 4.857572 3.489867 41 H 10.159560 8.781038 8.115527 2.472538 5.650146 42 H 4.212848 2.499041 2.051654 4.719756 11.902947 43 H 4.004817 3.239808 2.080923 4.561238 11.807731 11 12 13 14 15 11 C 0.000000 12 C 2.088856 0.000000 13 C 3.460898 2.511807 0.000000 14 C 4.247667 3.193940 1.550248 0.000000 15 C 3.962121 3.580265 2.535393 1.559728 0.000000 16 C 4.014026 3.662463 3.533393 2.554976 1.397043 17 C 4.391569 4.606418 4.662814 3.826178 2.396234 18 C 4.762561 5.381577 5.048045 4.356639 2.797957 19 C 4.689321 5.305333 4.401065 3.862338 2.430946 20 C 4.270841 4.462805 3.142026 2.585250 1.395351 21 C 5.595938 4.598770 2.494844 1.476778 2.449900 22 C 6.763336 5.479464 3.539826 2.560196 3.654659 23 C 8.766669 7.145082 5.571956 4.717764 5.890737 24 C 8.954076 7.571535 5.631924 4.780109 5.810667 25 C 10.312274 8.996865 6.951624 6.149593 7.090296 26 C 11.412678 9.953026 8.040949 7.276329 8.304443 27 C 12.677733 11.279253 9.282577 8.538946 9.504091 28 C 12.944221 11.727421 9.566251 8.826819 9.651594 29 C 11.992602 10.936125 8.678050 7.931680 8.636396 30 C 10.651363 9.565461 7.339424 6.557798 7.301608 31 C 14.315967 13.136032 10.939555 10.221994 11.007239 32 H 1.081548 3.132860 4.448686 5.201233 4.707554 33 H 3.149177 1.079616 2.838420 3.303301 3.989423 34 H 4.211625 3.436133 3.765073 2.778237 2.177778 35 H 5.501221 6.310429 6.117792 5.444260 3.884936 36 H 5.862206 5.208494 2.918227 2.197173 2.685746 37 H 9.604735 7.872015 6.481871 5.666773 6.857032 38 H 11.380927 9.776887 8.059244 7.315659 8.442515 39 H 13.542617 12.059056 10.148578 9.424263 10.439965 40 H 12.389747 11.487117 9.154040 8.433356 9.007176 41 H 9.953843 9.033323 6.735840 5.953818 6.557698 42 H 3.750795 3.336936 1.087630 2.183743 2.840482 43 H 4.126497 2.786292 1.092393 2.158699 3.472496 16 17 18 19 20 16 C 0.000000 17 C 1.388487 0.000000 18 C 2.435292 1.397619 0.000000 19 C 2.807653 2.400337 1.386069 0.000000 20 C 2.397505 2.725629 2.371447 1.370145 0.000000 21 C 3.585057 4.729595 5.032345 4.314186 3.018054 22 C 4.566077 5.761786 6.185737 5.565402 4.331587 23 C 6.535683 7.769100 8.370689 7.895590 6.710160 24 C 6.649119 7.779033 8.153812 7.508835 6.359317 25 C 7.964913 9.015756 9.275804 8.562869 7.481723 26 C 9.102210 10.198349 10.550056 9.895086 8.795547 27 C 10.334088 11.373269 11.637799 10.934685 9.886487 28 C 10.560369 11.496341 11.595553 10.804535 9.841161 29 C 9.605411 10.468816 10.455582 9.604518 8.692672 30 C 8.270841 9.184943 9.237215 8.410582 7.436524 31 C 11.924373 12.816865 12.857023 12.042553 11.127830 32 H 4.659936 4.742731 4.939757 4.951693 4.802940 33 H 4.002984 5.103789 6.036515 6.010553 5.073321 34 H 1.083593 2.135026 3.403801 3.889805 3.398112 35 H 3.400196 2.139580 1.090771 2.178584 3.379927 36 H 3.976833 4.902654 4.897762 3.944064 2.711149 37 H 7.400763 8.643600 9.323198 8.915048 7.741880 38 H 9.150808 10.316249 10.801143 10.230218 9.086207 39 H 11.225591 12.293815 12.617266 11.950068 10.885599 40 H 10.014378 10.777412 10.627391 9.717499 8.901149 41 H 7.585235 8.422162 8.362907 7.474974 6.550957 42 H 4.046473 4.992876 5.079382 4.178133 2.941655 43 H 4.386144 5.611491 6.094754 5.468278 4.176148 21 22 23 24 25 21 C 0.000000 22 C 1.380619 0.000000 23 C 3.788680 2.423239 0.000000 24 C 3.522596 2.221969 1.406771 0.000000 25 C 4.800167 3.603181 2.553714 1.469149 0.000000 26 C 6.013135 4.724202 3.018468 2.505680 1.401998 27 C 7.213306 5.983378 4.403293 3.775039 2.421545 28 C 7.409036 6.328166 5.213489 4.260475 2.791549 29 C 6.471018 5.550223 4.969077 3.755035 2.422177 30 C 5.104809 4.165845 3.793879 2.476228 1.402959 31 C 8.789105 7.742402 6.617775 5.690244 4.221341 32 H 6.511617 7.732513 9.797384 9.934570 11.270790 33 H 4.621670 5.254642 6.607937 7.212891 8.660997 34 H 3.903906 4.658887 6.335560 6.675815 8.053743 35 H 6.079506 7.201920 9.348851 9.103125 10.173505 36 H 1.084743 2.090392 4.457533 3.863307 4.920839 37 H 4.837656 3.487899 1.082328 2.239362 2.937005 38 H 6.191860 4.836061 2.714301 2.745120 2.168270 39 H 8.147720 6.872455 5.059659 4.653191 3.406548 40 H 6.957852 6.196334 5.915809 4.625103 3.407851 41 H 4.479824 3.780383 4.068044 2.667097 2.151028 42 H 2.682827 3.841716 6.012740 5.829183 7.021765 43 H 2.805800 3.479864 5.156551 5.360046 6.679105 26 27 28 29 30 26 C 0.000000 27 C 1.386802 0.000000 28 C 2.410245 1.401775 0.000000 29 C 2.795800 2.433036 1.402702 0.000000 30 C 2.421344 2.794468 2.409317 1.385604 0.000000 31 C 3.716301 2.449678 1.429793 2.451274 3.715935 32 H 12.405903 13.652448 13.865900 12.867279 11.541632 33 H 9.503599 10.859786 11.425140 10.743593 9.372360 34 H 9.078229 10.364031 10.728095 9.885106 8.531124 35 H 11.452042 12.500481 12.404451 11.240428 10.069499 36 H 6.242276 7.316100 7.307451 6.222602 4.923589 37 H 2.881554 4.213320 5.257299 5.298236 4.310143 38 H 1.084846 2.131308 3.386646 3.880514 3.411963 39 H 2.149911 1.084814 2.159269 3.414732 3.879255 40 H 3.880772 3.414570 2.159957 1.084999 2.149884 41 H 3.400398 3.878988 3.396787 2.147269 1.084594 42 H 8.190348 9.345623 9.484485 8.501939 7.218822 43 H 7.643820 8.904877 9.302000 8.534702 7.212408 31 32 33 34 35 31 C 0.000000 32 H 15.222330 0.000000 33 H 12.845524 4.165335 0.000000 34 H 12.118545 4.939841 3.523401 0.000000 35 H 13.627883 5.502362 6.989846 4.268988 0.000000 36 H 8.624903 6.677332 5.405907 4.532512 5.892980 37 H 6.588507 10.652834 7.228795 7.093365 10.289291 38 H 4.578933 12.407966 9.222313 9.000918 11.732062 39 H 2.671627 14.538339 11.573932 11.188914 13.485855 40 H 2.673426 13.210848 11.381598 10.393303 11.352872 41 H 4.595483 10.795260 8.950872 7.958696 9.174081 42 H 10.808246 4.594249 3.830772 4.507963 6.112940 43 H 10.678701 5.155674 2.775427 4.419978 7.171569 36 37 38 39 40 36 H 0.000000 37 H 5.537314 0.000000 38 H 6.592254 2.216569 0.000000 39 H 8.315524 4.659290 2.455671 0.000000 40 H 6.553339 6.323551 4.965444 4.308537 0.000000 41 H 4.122295 4.794165 4.305764 4.963791 2.482382 42 H 2.687551 6.983869 8.335542 10.261014 8.868871 43 H 3.384887 5.977131 7.565001 9.704394 9.098227 41 42 43 41 H 0.000000 42 H 6.519473 0.000000 43 H 6.742741 1.784381 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3401752 0.0577694 0.0549409 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.1073090764 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2815.0625469675 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.00D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-19779.chk" B after Tr= -0.000072 0.000041 -0.000022 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= 36582192. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2686. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1931 1802. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2686. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3300 241. Error on total polarization charges = 0.01016 SCF Done: E(RAPFD) = -1753.59186300 A.U. after 5 cycles NFock= 5 Conv=0.61D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000595 -0.000000126 -0.000000222 2 9 0.000000043 0.000001377 -0.000000047 3 9 0.000000737 0.000000021 0.000000283 4 8 -0.000000381 0.000000092 -0.000000184 5 1 -0.000000467 0.000000392 -0.000000270 6 7 -0.000000248 0.000000047 -0.000000231 7 7 0.000000267 -0.000000120 0.000000123 8 7 -0.000000002 -0.000000196 -0.000000021 9 7 0.000000071 -0.000000196 -0.000000022 10 7 0.000000265 -0.000000704 0.000000183 11 6 0.000000065 0.000000050 0.000000035 12 6 -0.000000343 -0.000000058 -0.000000132 13 6 -0.000000044 -0.000000322 0.000000060 14 6 -0.000000124 0.000000228 -0.000000066 15 6 0.000000227 0.000000281 0.000000086 16 6 0.000000083 0.000000815 -0.000000033 17 6 0.000000186 0.000001127 -0.000000036 18 6 0.000000627 0.000000977 0.000000207 19 6 0.000000729 0.000000807 0.000000317 20 6 0.000000469 0.000000496 0.000000460 21 6 0.000000086 -0.000000086 -0.000000005 22 6 -0.000000185 -0.000000072 -0.000000070 23 6 -0.000000596 -0.000000253 -0.000000402 24 6 -0.000000266 -0.000000306 0.000000035 25 6 -0.000000153 -0.000000338 -0.000000092 26 6 -0.000000382 -0.000000480 -0.000000191 27 6 -0.000000333 -0.000000532 -0.000000110 28 6 0.000000082 -0.000000553 0.000000068 29 6 0.000000321 -0.000000413 0.000000243 30 6 0.000000206 -0.000000342 0.000000120 31 6 0.000000141 -0.000000642 0.000000113 32 1 0.000000232 0.000000121 0.000000107 33 1 -0.000000585 -0.000000127 -0.000000304 34 1 -0.000000289 0.000000765 -0.000000214 35 1 0.000000702 0.000001343 0.000000311 36 1 0.000000341 -0.000000042 0.000000196 37 1 -0.000000820 -0.000000265 -0.000000446 38 1 -0.000000700 -0.000000563 -0.000000328 39 1 -0.000000500 -0.000000697 -0.000000224 40 1 0.000000584 -0.000000375 0.000000334 41 1 0.000000409 -0.000000212 0.000000232 42 1 0.000000282 -0.000000390 0.000000187 43 1 -0.000000141 -0.000000526 -0.000000049 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001377 RMS 0.000000405 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 44 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 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= -5.91D-12 DEPred=-6.58D-12 R= 8.98D-01 Trust test= 8.98D-01 RLast= 1.68D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 0 1 ITU= 0 -1 1 0 Eigenvalues --- 0.00035 0.00319 0.00545 0.00662 0.01070 Eigenvalues --- 0.01198 0.01430 0.01563 0.01595 0.01795 Eigenvalues --- 0.01829 0.01851 0.01920 0.02016 0.02059 Eigenvalues --- 0.02066 0.02097 0.02123 0.02129 0.02164 Eigenvalues --- 0.02167 0.02182 0.02195 0.02201 0.02260 Eigenvalues --- 0.02308 0.02344 0.02422 0.02453 0.02485 Eigenvalues --- 0.02586 0.03890 0.04561 0.05417 0.05515 Eigenvalues --- 0.05701 0.06515 0.06573 0.07226 0.07386 Eigenvalues --- 0.07773 0.08454 0.09221 0.11761 0.12830 Eigenvalues --- 0.15197 0.15590 0.15813 0.15861 0.15964 Eigenvalues --- 0.16000 0.16004 0.16006 0.16018 0.16086 Eigenvalues --- 0.16148 0.16664 0.18886 0.21135 0.22010 Eigenvalues --- 0.22971 0.23065 0.23433 0.23757 0.23903 Eigenvalues --- 0.24104 0.24688 0.24841 0.24879 0.25016 Eigenvalues --- 0.25028 0.25571 0.25723 0.25883 0.26287 Eigenvalues --- 0.27205 0.29948 0.32737 0.34045 0.34383 Eigenvalues --- 0.34755 0.34916 0.35049 0.35277 0.35290 Eigenvalues --- 0.35314 0.35387 0.35419 0.35601 0.35738 Eigenvalues --- 0.35909 0.36239 0.36335 0.37806 0.40035 Eigenvalues --- 0.40876 0.41205 0.41582 0.41738 0.42344 Eigenvalues --- 0.43587 0.43905 0.44571 0.44747 0.45429 Eigenvalues --- 0.45914 0.46379 0.46597 0.46936 0.48204 Eigenvalues --- 0.48839 0.51468 0.52073 0.52357 0.53174 Eigenvalues --- 0.53505 0.53995 0.55385 0.56358 0.58203 Eigenvalues --- 0.59912 0.67356 1.26302 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 44 43 42 41 40 39 38 37 36 35 RFO step: Lambda=-1.52894616D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.32718 0.67282 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003482 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35873 0.00000 -0.00000 0.00000 -0.00000 3.35873 R2 3.18054 -0.00000 -0.00000 -0.00000 -0.00000 3.18053 R3 2.55283 -0.00000 -0.00000 -0.00000 -0.00000 2.55283 R4 2.60157 -0.00000 -0.00000 -0.00000 -0.00000 2.60157 R5 1.82761 0.00000 -0.00000 0.00000 0.00000 1.82761 R6 2.66579 0.00000 0.00000 0.00000 0.00000 2.66579 R7 2.56887 -0.00000 0.00000 -0.00000 0.00000 2.56887 R8 2.49573 0.00000 0.00000 0.00000 0.00000 2.49573 R9 2.55401 0.00000 0.00000 -0.00000 0.00000 2.55401 R10 2.49502 0.00000 -0.00000 0.00000 -0.00000 2.49502 R11 2.54382 -0.00000 -0.00000 -0.00000 -0.00000 2.54382 R12 2.71912 0.00000 0.00000 0.00000 0.00000 2.71912 R13 2.53811 0.00000 -0.00000 -0.00000 -0.00000 2.53811 R14 2.52570 0.00000 0.00000 0.00000 0.00000 2.52570 R15 2.19766 -0.00000 -0.00000 -0.00000 -0.00000 2.19766 R16 2.04383 0.00000 0.00000 0.00000 0.00000 2.04383 R17 2.04018 -0.00000 -0.00000 0.00000 -0.00000 2.04018 R18 2.92954 0.00000 0.00000 0.00000 0.00000 2.92954 R19 2.05532 0.00000 0.00000 0.00000 0.00000 2.05532 R20 2.06432 0.00000 0.00000 -0.00000 0.00000 2.06432 R21 2.94746 -0.00000 -0.00000 -0.00000 -0.00000 2.94746 R22 2.79071 -0.00000 -0.00000 0.00000 -0.00000 2.79071 R23 2.64003 -0.00000 -0.00000 -0.00000 -0.00000 2.64003 R24 2.63683 0.00000 0.00000 0.00000 0.00000 2.63683 R25 2.62386 0.00000 0.00000 0.00000 0.00000 2.62386 R26 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 R27 2.64112 -0.00000 -0.00000 -0.00000 -0.00000 2.64112 R28 2.61929 0.00000 0.00000 0.00000 0.00000 2.61929 R29 2.06126 0.00000 0.00000 0.00000 0.00000 2.06126 R30 2.58920 0.00000 0.00000 -0.00000 0.00000 2.58920 R31 2.60899 0.00000 0.00000 -0.00000 0.00000 2.60899 R32 2.04987 0.00000 0.00000 -0.00000 0.00000 2.04987 R33 2.65841 -0.00000 0.00000 0.00000 0.00000 2.65841 R34 2.04530 -0.00000 -0.00000 0.00000 -0.00000 2.04530 R35 2.77629 -0.00000 0.00000 -0.00000 0.00000 2.77629 R36 2.64939 0.00000 0.00000 0.00000 0.00000 2.64939 R37 2.65121 -0.00000 0.00000 -0.00000 0.00000 2.65121 R38 2.62068 0.00000 -0.00000 -0.00000 -0.00000 2.62068 R39 2.05006 0.00000 -0.00000 0.00000 -0.00000 2.05006 R40 2.64897 -0.00000 -0.00000 -0.00000 -0.00000 2.64897 R41 2.05000 0.00000 -0.00000 -0.00000 -0.00000 2.05000 R42 2.65072 -0.00000 -0.00000 -0.00000 -0.00000 2.65072 R43 2.70192 -0.00000 0.00000 -0.00000 0.00000 2.70192 R44 2.61841 0.00000 -0.00000 0.00000 -0.00000 2.61841 R45 2.05035 0.00000 -0.00000 -0.00000 -0.00000 2.05035 R46 2.04959 0.00000 -0.00000 0.00000 -0.00000 2.04959 A1 1.55080 0.00000 0.00000 0.00000 0.00000 1.55080 A2 1.90320 -0.00000 -0.00000 -0.00000 -0.00000 1.90320 A3 1.78726 -0.00000 -0.00000 -0.00000 -0.00000 1.78726 A4 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000213 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-1.526707D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.179894 5.338938 7.760169 2 9 0 -0.061041 7.397880 1.226795 3 9 0 2.934717 10.140174 4.857467 4 8 0 2.661477 5.911315 5.074924 5 1 0 1.713627 5.731438 5.007336 6 7 0 4.870035 6.188632 1.586734 7 7 0 4.825229 8.208540 2.605711 8 7 0 4.671882 7.215134 3.509177 9 7 0 1.846646 7.719291 8.777371 10 7 0 -0.025813 9.143479 16.002366 11 6 0 4.943380 7.541230 1.472598 12 6 0 4.690184 6.022824 2.884566 13 6 0 4.371247 7.507039 4.885706 14 6 0 2.860152 7.304907 5.166781 15 6 0 2.030701 8.087292 4.102526 16 6 0 1.298412 7.379710 3.146070 17 6 0 0.639461 8.090044 2.151532 18 6 0 0.644375 9.487198 2.115840 19 6 0 1.402439 10.183579 3.044053 20 6 0 2.091599 9.477118 3.994457 21 6 0 2.493525 7.835870 6.495139 22 6 0 2.160699 7.110815 7.621918 23 6 0 1.773959 5.495166 9.386060 24 6 0 1.637726 6.843125 9.764811 25 6 0 1.283022 7.313429 11.110693 26 6 0 1.204644 6.432246 12.198338 27 6 0 0.867098 6.898775 13.459938 28 6 0 0.604316 8.262999 13.646521 29 6 0 0.682400 9.154110 12.566060 30 6 0 1.020299 8.677112 11.309798 31 6 0 0.256853 8.748328 14.945764 32 1 0 5.096233 8.049271 0.530113 33 1 0 4.570257 5.088898 3.412743 34 1 0 1.273180 6.296692 3.121390 35 1 0 0.015168 9.983946 1.376164 36 1 0 2.489331 8.913801 6.616444 37 1 0 1.638040 4.616490 10.003222 38 1 0 1.415243 5.375341 12.073881 39 1 0 0.808969 6.215304 14.300359 40 1 0 0.477566 10.208793 12.717417 41 1 0 1.083287 9.355898 10.466219 42 1 0 4.660306 8.537871 5.077461 43 1 0 4.934275 6.835954 5.538367 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.207358 0.000000 3 F 5.661033 5.447616 0.000000 4 O 2.787486 4.942679 4.243253 0.000000 5 H 2.819494 4.496551 4.577169 0.967132 0.000000 6 N 6.787498 5.089926 5.482503 4.137886 4.676800 7 N 6.465358 5.141422 3.517905 4.007003 4.646064 8 N 5.272670 5.257682 3.659439 2.862382 3.632782 9 N 2.609949 7.794471 4.733944 4.200101 4.264085 10 N 9.342028 14.878368 11.574407 11.708006 11.642953 11 C 7.212523 5.012504 4.716628 4.565135 5.118694 12 C 5.526370 5.216620 4.891480 2.987600 3.667554 13 C 4.214881 5.748454 2.999636 2.346370 3.198515 14 C 3.324672 4.905660 2.853064 1.410677 1.953394 15 C 4.577560 3.622224 2.366750 2.465423 2.543476 16 C 5.121686 2.352033 3.636831 2.781116 2.520618 17 C 6.434153 1.350900 4.097965 4.169128 3.856485 18 C 7.171076 2.377659 3.631606 5.060812 4.858991 19 C 6.805640 3.633775 2.374496 4.895085 4.875745 20 C 5.595794 4.076401 1.376691 3.769234 3.898578 21 C 2.816617 5.871379 2.861195 2.397735 2.692663 22 C 1.777366 6.776145 4.173525 2.859504 2.989748 23 C 1.683066 8.576780 6.590267 4.421173 4.385509 24 C 2.564198 8.723031 6.052664 4.889926 4.886223 25 C 3.991116 9.975223 7.058429 6.347959 6.319738 26 C 4.673733 11.086440 8.404181 7.289497 7.242976 27 C 6.053419 12.278449 9.422537 8.631531 8.574716 28 C 6.758825 12.467587 9.284504 9.123300 9.070550 29 C 6.316218 11.498520 8.091208 8.399380 8.361364 30 C 5.008785 10.221187 6.887533 7.015465 6.991332 31 C 8.182591 13.788941 10.530049 10.548192 10.487906 32 H 8.253765 5.244726 5.269727 5.581594 6.071235 33 H 4.967541 5.617712 5.502509 2.661325 3.334054 34 H 4.822623 2.565590 4.532883 2.427381 2.017498 35 H 8.186432 2.591497 4.546169 6.104925 5.844143 36 H 3.766099 6.152295 2.190059 3.379474 3.649436 37 H 2.418021 9.362087 7.659716 5.197318 5.119345 38 H 4.381110 11.132356 8.780037 7.129219 7.081800 39 H 6.739550 13.155739 10.444693 9.414502 9.349481 40 H 7.154559 11.841694 8.235357 9.035789 9.001106 41 H 4.966006 9.513689 5.958269 6.589530 6.582814 42 H 4.856185 6.198252 2.365043 3.300624 4.069877 43 H 3.842405 6.622583 3.921700 2.497068 3.445943 6 7 8 9 10 6 N 0.000000 7 N 2.262819 0.000000 8 N 2.188323 1.351526 0.000000 9 N 7.949155 6.870278 5.999167 0.000000 10 N 15.508413 14.278553 13.485793 7.598352 0.000000 11 C 1.359385 1.320306 2.080313 7.936069 15.439373 12 C 1.320684 2.207566 1.346134 6.759354 14.284810 13 C 3.587507 2.428288 1.438896 4.643675 12.066159 14 C 4.254696 3.352187 2.457250 3.772966 11.363056 15 C 4.242162 3.172466 2.844039 4.692918 12.122333 16 C 4.075130 3.662975 3.396944 5.668107 13.044110 17 C 4.672486 4.212004 4.343856 6.745110 13.906758 18 C 5.386714 4.399373 4.829542 6.996210 13.906937 19 C 5.487040 3.975980 4.440413 6.256275 13.078210 20 C 4.932645 3.318229 3.465535 5.101591 12.197730 21 C 5.696809 4.550097 3.747869 2.375001 9.921908 22 C 6.679399 5.785072 4.819913 1.343110 8.896317 23 C 8.419980 7.914909 6.774511 2.307058 7.766908 24 C 8.818000 7.954700 6.962575 1.336544 6.853180 25 C 10.239025 9.256521 8.323286 2.434499 5.384291 26 C 11.229451 10.405880 9.388087 3.711019 4.830676 27 C 12.549931 11.627404 10.658054 4.853781 3.507125 28 C 12.959082 11.820261 10.973097 5.054465 2.592742 29 C 12.119238 10.828928 10.084777 4.215250 3.508544 30 C 10.749463 9.510950 8.736196 2.830804 4.830326 31 C 14.363049 13.169599 12.354703 6.452552 1.162949 32 H 2.151649 2.099265 3.122608 8.870511 16.334725 33 H 2.152577 3.232410 2.130846 6.566297 14.002217 34 H 3.912060 4.066712 3.541905 5.860271 13.255607 35 H 6.165913 5.272623 5.822461 7.953669 14.650387 36 H 6.196150 4.694656 4.159820 2.551374 9.719786 37 H 9.151759 8.819533 7.624288 3.342693 7.697517 38 H 11.071462 10.454724 9.345838 4.067823 5.631030 39 H 13.346506 12.524701 11.505276 5.817400 3.488251 40 H 12.623295 11.187037 10.552060 4.857567 3.489867 41 H 10.159542 8.781011 8.115499 2.472530 5.650146 42 H 4.212848 2.499041 2.051654 4.719756 11.902942 43 H 4.004817 3.239808 2.080923 4.561237 11.807727 11 12 13 14 15 11 C 0.000000 12 C 2.088856 0.000000 13 C 3.460898 2.511807 0.000000 14 C 4.247667 3.193941 1.550248 0.000000 15 C 3.962121 3.580266 2.535393 1.559728 0.000000 16 C 4.014024 3.662464 3.533392 2.554975 1.397043 17 C 4.391568 4.606419 4.662814 3.826178 2.396234 18 C 4.762562 5.381579 5.048046 4.356639 2.797957 19 C 4.689323 5.305336 4.401065 3.862338 2.430946 20 C 4.270842 4.462808 3.142027 2.585250 1.395351 21 C 5.595938 4.598770 2.494844 1.476778 2.449901 22 C 6.763336 5.479464 3.539827 2.560197 3.654658 23 C 8.766669 7.145084 5.571959 4.717764 5.890736 24 C 8.954077 7.571536 5.631925 4.780109 5.810667 25 C 10.312274 8.996865 6.951625 6.149594 7.090296 26 C 11.412690 9.953038 8.040966 7.276334 8.304439 27 C 12.677742 11.279263 9.282591 8.538949 9.504088 28 C 12.944220 11.727420 9.566249 8.826819 9.651595 29 C 11.992591 10.936115 8.678034 7.931676 8.636401 30 C 10.651352 9.565450 7.339406 6.557794 7.301614 31 C 14.315964 13.136031 10.939552 10.221993 11.007239 32 H 1.081548 3.132860 4.448686 5.201233 4.707554 33 H 3.149177 1.079616 2.838420 3.303302 3.989425 34 H 4.211622 3.436133 3.765073 2.778237 2.177778 35 H 5.501222 6.310432 6.117792 5.444260 3.884936 36 H 5.862206 5.208494 2.918225 2.197173 2.685747 37 H 9.604734 7.872015 6.481872 5.666772 6.857030 38 H 11.380950 9.776910 8.059277 7.315669 8.442509 39 H 13.542632 12.059072 10.148601 9.424268 10.439960 40 H 12.389727 11.487099 9.154011 8.433349 9.007182 41 H 9.953821 9.033302 6.735806 5.953810 6.557708 42 H 3.750795 3.336936 1.087630 2.183743 2.840482 43 H 4.126497 2.786292 1.092393 2.158699 3.472496 16 17 18 19 20 16 C 0.000000 17 C 1.388488 0.000000 18 C 2.435292 1.397618 0.000000 19 C 2.807653 2.400337 1.386069 0.000000 20 C 2.397505 2.725629 2.371448 1.370145 0.000000 21 C 3.585058 4.729596 5.032345 4.314186 3.018054 22 C 4.566078 5.761787 6.185737 5.565401 4.331586 23 C 6.535681 7.769098 8.370686 7.895588 6.710158 24 C 6.649119 7.779033 8.153811 7.508833 6.359316 25 C 7.964914 9.015757 9.275804 8.562868 7.481722 26 C 9.102200 10.198335 10.550043 9.895077 8.795544 27 C 10.334079 11.373257 11.637787 10.934678 9.886484 28 C 10.560371 11.496344 11.595554 10.804534 9.841160 29 C 9.605424 10.468833 10.455597 9.604524 8.692672 30 C 8.270856 9.184962 9.237230 8.410589 7.436524 31 C 11.924377 12.816868 12.857024 12.042552 11.127828 32 H 4.659933 4.742729 4.939757 4.951694 4.802942 33 H 4.002986 5.103792 6.036518 6.010556 5.073324 34 H 1.083593 2.135026 3.403800 3.889805 3.398112 35 H 3.400196 2.139580 1.090771 2.178584 3.379927 36 H 3.976835 4.902656 4.897763 3.944065 2.711149 37 H 7.400761 8.643597 9.323195 8.915045 7.741878 38 H 9.150790 10.316223 10.801120 10.230206 9.086205 39 H 11.225576 12.293794 12.617246 11.950056 10.885595 40 H 10.014399 10.777441 10.627416 9.717510 8.901150 41 H 7.585261 8.422196 8.362937 7.474989 6.550960 42 H 4.046472 4.992875 5.079382 4.178134 2.941655 43 H 4.386144 5.611491 6.094755 5.468278 4.176148 21 22 23 24 25 21 C 0.000000 22 C 1.380619 0.000000 23 C 3.788680 2.423239 0.000000 24 C 3.522597 2.221969 1.406771 0.000000 25 C 4.800167 3.603182 2.553715 1.469149 0.000000 26 C 6.013140 4.724205 3.018467 2.505681 1.401998 27 C 7.213309 5.983380 4.403293 3.775040 2.421545 28 C 7.409036 6.328166 5.213491 4.260475 2.791549 29 C 6.471013 5.550221 4.969081 3.755035 2.422177 30 C 5.104804 4.165843 3.793883 2.476228 1.402959 31 C 8.789104 7.742403 6.617778 5.690245 4.221342 32 H 6.511617 7.732513 9.797385 9.934571 11.270790 33 H 4.621670 5.254643 6.607939 7.212892 8.660998 34 H 3.903907 4.658889 6.335560 6.675816 8.053745 35 H 6.079506 7.201919 9.348847 9.103123 10.173504 36 H 1.084743 2.090392 4.457533 3.863307 4.920838 37 H 4.837655 3.487899 1.082328 2.239363 2.937007 38 H 6.191870 4.836067 2.714298 2.745122 2.168271 39 H 8.147725 6.872458 5.059658 4.653192 3.406549 40 H 6.957844 6.196330 5.915814 4.625102 3.407851 41 H 4.479814 3.780378 4.068049 2.667096 2.151028 42 H 2.682826 3.841717 6.012743 5.829186 7.021766 43 H 2.805799 3.479865 5.156554 5.360048 6.679106 26 27 28 29 30 26 C 0.000000 27 C 1.386802 0.000000 28 C 2.410246 1.401775 0.000000 29 C 2.795800 2.433036 1.402701 0.000000 30 C 2.421344 2.794468 2.409317 1.385604 0.000000 31 C 3.716301 2.449678 1.429793 2.451274 3.715935 32 H 12.405914 13.652457 13.865899 12.867268 11.541621 33 H 9.503610 10.859796 11.425140 10.743583 9.372350 34 H 9.078219 10.364023 10.728099 9.885122 8.531141 35 H 11.452025 12.500466 12.404452 11.240445 10.069518 36 H 6.242281 7.316104 7.307449 6.222594 4.923581 37 H 2.881551 4.213320 5.257304 5.298243 4.310150 38 H 1.084846 2.131307 3.386646 3.880514 3.411963 39 H 2.149911 1.084814 2.159269 3.414732 3.879254 40 H 3.880772 3.414570 2.159957 1.084999 2.149883 41 H 3.400398 3.878987 3.396787 2.147268 1.084594 42 H 8.190369 9.345640 9.484482 8.501917 7.218799 43 H 7.643843 8.904895 9.301998 8.534679 7.212384 31 32 33 34 35 31 C 0.000000 32 H 15.222328 0.000000 33 H 12.845523 4.165335 0.000000 34 H 12.118550 4.939836 3.523403 0.000000 35 H 13.627884 5.502362 6.989849 4.268987 0.000000 36 H 8.624901 6.677332 5.405907 4.532514 5.892981 37 H 6.588512 10.652834 7.228795 7.093364 10.289287 38 H 4.578932 12.407987 9.222335 9.000898 11.732033 39 H 2.671627 14.538354 11.573947 11.188899 13.485830 40 H 2.673426 13.210828 11.381582 10.393328 11.352902 41 H 4.595483 10.795240 8.950853 7.958725 9.174117 42 H 10.808242 4.594250 3.830771 4.507962 6.112941 43 H 10.678697 5.155674 2.775427 4.419978 7.171570 36 37 38 39 40 36 H 0.000000 37 H 5.537314 0.000000 38 H 6.592267 2.216556 0.000000 39 H 8.315531 4.659287 2.455669 0.000000 40 H 6.553326 6.323560 4.965444 4.308537 0.000000 41 H 4.122278 4.794174 4.305764 4.963790 2.482382 42 H 2.687550 6.983870 8.335581 10.261041 8.868834 43 H 3.384885 5.977133 7.565045 9.704425 9.098190 41 42 43 41 H 0.000000 42 H 6.519428 0.000000 43 H 6.742696 1.784381 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3401751 0.0577694 0.0549409 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.1072636967 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2815.0625016094 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.00D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-19779.chk" B after Tr= 0.000048 -0.000028 0.000015 Rot= 1.000000 0.000000 -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= 36582192. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 604. Iteration 1 A*A^-1 deviation from orthogonality is 3.77D-15 for 2888 229. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 604. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2551 370. Error on total polarization charges = 0.01016 SCF Done: E(RAPFD) = -1753.59186300 A.U. after 5 cycles NFock= 5 Conv=0.76D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000603 -0.000000124 -0.000000324 2 9 0.000000053 0.000001387 -0.000000062 3 9 0.000000677 0.000000064 0.000000346 4 8 -0.000000405 0.000000121 -0.000000229 5 1 -0.000000450 0.000000391 -0.000000269 6 7 -0.000000275 0.000000044 -0.000000152 7 7 0.000000242 -0.000000086 0.000000137 8 7 -0.000000040 -0.000000183 -0.000000006 9 7 -0.000000001 -0.000000192 0.000000034 10 7 0.000000242 -0.000000708 0.000000182 11 6 0.000000084 0.000000035 0.000000039 12 6 -0.000000340 -0.000000090 -0.000000171 13 6 0.000000027 -0.000000297 0.000000024 14 6 -0.000000046 0.000000039 -0.000000019 15 6 0.000000182 0.000000467 0.000000068 16 6 -0.000000002 0.000000748 -0.000000062 17 6 0.000000208 0.000001038 0.000000038 18 6 0.000000580 0.000001073 0.000000235 19 6 0.000000772 0.000000738 0.000000383 20 6 0.000000568 0.000000465 0.000000282 21 6 0.000000070 -0.000000021 0.000000049 22 6 -0.000000135 -0.000000104 -0.000000076 23 6 -0.000000596 -0.000000235 -0.000000299 24 6 -0.000000245 -0.000000254 -0.000000111 25 6 -0.000000143 -0.000000362 -0.000000066 26 6 -0.000000389 -0.000000487 -0.000000178 27 6 -0.000000286 -0.000000588 -0.000000122 28 6 0.000000058 -0.000000545 0.000000058 29 6 0.000000302 -0.000000409 0.000000182 30 6 0.000000198 -0.000000325 0.000000136 31 6 0.000000161 -0.000000627 0.000000142 32 1 0.000000233 0.000000131 0.000000117 33 1 -0.000000593 -0.000000137 -0.000000310 34 1 -0.000000270 0.000000762 -0.000000197 35 1 0.000000718 0.000001346 0.000000291 36 1 0.000000352 -0.000000042 0.000000191 37 1 -0.000000832 -0.000000300 -0.000000428 38 1 -0.000000665 -0.000000531 -0.000000324 39 1 -0.000000484 -0.000000685 -0.000000216 40 1 0.000000576 -0.000000378 0.000000339 41 1 0.000000393 -0.000000220 0.000000230 42 1 0.000000279 -0.000000389 0.000000179 43 1 -0.000000177 -0.000000529 -0.000000058 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001387 RMS 0.000000402 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000044 RMS 0.000000011 Search for a local minimum. Step number 45 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 45 DE= 3.46D-11 DEPred=-1.53D-11 R=-2.26D+00 Trust test=-2.26D+00 RLast= 1.13D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 0 ITU= 1 0 -1 1 0 Eigenvalues --- 0.00039 0.00326 0.00544 0.00648 0.01068 Eigenvalues --- 0.01201 0.01432 0.01562 0.01571 0.01795 Eigenvalues --- 0.01829 0.01854 0.01912 0.02012 0.02052 Eigenvalues --- 0.02064 0.02094 0.02124 0.02129 0.02164 Eigenvalues --- 0.02168 0.02181 0.02195 0.02201 0.02250 Eigenvalues --- 0.02295 0.02347 0.02422 0.02453 0.02484 Eigenvalues --- 0.02585 0.03880 0.04553 0.05420 0.05499 Eigenvalues --- 0.05678 0.06462 0.06570 0.07226 0.07366 Eigenvalues --- 0.07729 0.08454 0.09194 0.11729 0.12848 Eigenvalues --- 0.15226 0.15595 0.15793 0.15873 0.15962 Eigenvalues --- 0.16000 0.16005 0.16005 0.16021 0.16087 Eigenvalues --- 0.16146 0.16651 0.18811 0.20985 0.22010 Eigenvalues --- 0.22943 0.23050 0.23411 0.23754 0.23911 Eigenvalues --- 0.24100 0.24691 0.24846 0.24881 0.25009 Eigenvalues --- 0.25046 0.25587 0.25727 0.25885 0.26246 Eigenvalues --- 0.27267 0.29907 0.32725 0.34042 0.34378 Eigenvalues --- 0.34861 0.34932 0.35033 0.35280 0.35288 Eigenvalues --- 0.35314 0.35387 0.35427 0.35604 0.35740 Eigenvalues --- 0.35908 0.36288 0.36390 0.37681 0.40124 Eigenvalues --- 0.40922 0.41214 0.41528 0.41777 0.42345 Eigenvalues --- 0.43590 0.44030 0.44561 0.44778 0.45431 Eigenvalues --- 0.45941 0.46399 0.46600 0.46952 0.48192 Eigenvalues --- 0.48844 0.51506 0.52117 0.52437 0.53202 Eigenvalues --- 0.53529 0.53992 0.55419 0.56368 0.58152 Eigenvalues --- 0.59919 0.67473 1.26319 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 45 44 43 42 41 40 39 38 37 36 RFO step: Lambda=-2.87079439D-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: 0.64403 0.35597 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001240 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35873 -0.00000 0.00000 0.00000 0.00000 3.35873 R2 3.18053 0.00000 0.00000 -0.00000 0.00000 3.18053 R3 2.55283 -0.00000 0.00000 -0.00000 0.00000 2.55283 R4 2.60157 -0.00000 0.00000 -0.00000 -0.00000 2.60157 R5 1.82761 -0.00000 -0.00000 0.00000 0.00000 1.82761 R6 2.66579 0.00000 -0.00000 0.00000 0.00000 2.66579 R7 2.56887 -0.00000 -0.00000 0.00000 0.00000 2.56887 R8 2.49573 0.00000 -0.00000 0.00000 0.00000 2.49573 R9 2.55401 0.00000 -0.00000 0.00000 0.00000 2.55401 R10 2.49502 0.00000 0.00000 0.00000 0.00000 2.49502 R11 2.54382 -0.00000 0.00000 -0.00000 -0.00000 2.54382 R12 2.71912 -0.00000 -0.00000 0.00000 0.00000 2.71912 R13 2.53811 0.00000 0.00000 0.00000 0.00000 2.53811 R14 2.52570 -0.00000 -0.00000 0.00000 -0.00000 2.52570 R15 2.19766 0.00000 0.00000 0.00000 0.00000 2.19766 R16 2.04383 -0.00000 -0.00000 0.00000 -0.00000 2.04383 R17 2.04018 0.00000 0.00000 -0.00000 -0.00000 2.04018 R18 2.92954 0.00000 -0.00000 0.00000 0.00000 2.92954 R19 2.05532 0.00000 -0.00000 0.00000 0.00000 2.05532 R20 2.06432 -0.00000 -0.00000 0.00000 0.00000 2.06432 R21 2.94746 0.00000 0.00000 -0.00000 -0.00000 2.94746 R22 2.79071 0.00000 0.00000 0.00000 0.00000 2.79071 R23 2.64003 0.00000 0.00000 -0.00000 0.00000 2.64003 R24 2.63683 -0.00000 -0.00000 0.00000 -0.00000 2.63683 R25 2.62386 -0.00000 -0.00000 0.00000 0.00000 2.62386 R26 2.04769 0.00000 -0.00000 0.00000 -0.00000 2.04769 R27 2.64112 0.00000 0.00000 -0.00000 0.00000 2.64112 R28 2.61929 0.00000 -0.00000 0.00000 0.00000 2.61929 R29 2.06126 0.00000 -0.00000 0.00000 0.00000 2.06126 R30 2.58920 -0.00000 -0.00000 -0.00000 -0.00000 2.58920 R31 2.60899 -0.00000 -0.00000 0.00000 -0.00000 2.60899 R32 2.04987 0.00000 -0.00000 0.00000 -0.00000 2.04987 R33 2.65841 -0.00000 -0.00000 -0.00000 -0.00000 2.65841 R34 2.04530 0.00000 0.00000 -0.00000 0.00000 2.04530 R35 2.77629 -0.00000 -0.00000 -0.00000 -0.00000 2.77629 R36 2.64939 -0.00000 -0.00000 -0.00000 -0.00000 2.64939 R37 2.65121 -0.00000 -0.00000 -0.00000 -0.00000 2.65121 R38 2.62068 -0.00000 0.00000 0.00000 0.00000 2.62068 R39 2.05006 0.00000 0.00000 0.00000 0.00000 2.05006 R40 2.64897 0.00000 0.00000 -0.00000 0.00000 2.64897 R41 2.05000 0.00000 0.00000 0.00000 0.00000 2.05000 R42 2.65072 0.00000 0.00000 -0.00000 0.00000 2.65072 R43 2.70192 0.00000 -0.00000 0.00000 0.00000 2.70192 R44 2.61841 -0.00000 0.00000 0.00000 0.00000 2.61841 R45 2.05035 0.00000 0.00000 -0.00000 0.00000 2.05035 R46 2.04959 -0.00000 0.00000 0.00000 0.00000 2.04959 A1 1.55080 -0.00000 -0.00000 0.00000 -0.00000 1.55080 A2 1.90320 -0.00000 0.00000 -0.00000 -0.00000 1.90320 A3 1.78726 -0.00000 0.00000 -0.00000 -0.00000 1.78726 A4 1.78478 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000075 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-3.133218D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.179889 5.338938 7.760168 2 9 0 -0.061040 7.397890 1.226793 3 9 0 2.934724 10.140173 4.857469 4 8 0 2.661472 5.911315 5.074923 5 1 0 1.713621 5.731441 5.007336 6 7 0 4.870031 6.188627 1.586734 7 7 0 4.825232 8.208535 2.605712 8 7 0 4.671881 7.215129 3.509177 9 7 0 1.846646 7.719291 8.777372 10 7 0 -0.025813 9.143477 16.002366 11 6 0 4.943381 7.541226 1.472599 12 6 0 4.690179 6.022820 2.884565 13 6 0 4.371246 7.507034 4.885707 14 6 0 2.860151 7.304907 5.166781 15 6 0 2.030703 8.087294 4.102526 16 6 0 1.298413 7.379715 3.146069 17 6 0 0.639464 8.090052 2.151531 18 6 0 0.644383 9.487206 2.115839 19 6 0 1.402448 10.183584 3.044053 20 6 0 2.091605 9.477120 3.994458 21 6 0 2.493524 7.835870 6.495139 22 6 0 2.160698 7.110815 7.621918 23 6 0 1.773956 5.495167 9.386060 24 6 0 1.637725 6.843126 9.764811 25 6 0 1.283022 7.313430 11.110693 26 6 0 1.204666 6.432250 12.198342 27 6 0 0.867119 6.898779 13.459942 28 6 0 0.604316 8.262998 13.646521 29 6 0 0.682379 9.154106 12.566056 30 6 0 1.020278 8.677109 11.309794 31 6 0 0.256853 8.748327 14.945765 32 1 0 5.096236 8.049267 0.530115 33 1 0 4.570248 5.088893 3.412741 34 1 0 1.273176 6.296697 3.121389 35 1 0 0.015177 9.983956 1.376163 36 1 0 2.489333 8.913801 6.616444 37 1 0 1.638033 4.616491 10.003221 38 1 0 1.415283 5.375348 12.073888 39 1 0 0.809007 6.215310 14.300367 40 1 0 0.477527 10.208787 12.717410 41 1 0 1.083249 9.355893 10.466212 42 1 0 4.660308 8.537865 5.077462 43 1 0 4.934272 6.835947 5.538368 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.207360 0.000000 3 F 5.661033 5.447616 0.000000 4 O 2.787486 4.942679 4.243253 0.000000 5 H 2.819495 4.496552 4.577169 0.967132 0.000000 6 N 6.787498 5.089924 5.482503 4.137886 4.676801 7 N 6.465357 5.141422 3.517905 4.007004 4.646065 8 N 5.272669 5.257682 3.659438 2.862383 3.632783 9 N 2.609949 7.794472 4.733944 4.200101 4.264084 10 N 9.342027 14.878369 11.574408 11.708006 11.642952 11 C 7.212523 5.012504 4.716628 4.565135 5.118695 12 C 5.526369 5.216619 4.891479 2.987600 3.667554 13 C 4.214880 5.748454 2.999636 2.346370 3.198515 14 C 3.324672 4.905660 2.853064 1.410677 1.953394 15 C 4.577561 3.622224 2.366750 2.465423 2.543476 16 C 5.121688 2.352033 3.636831 2.781116 2.520619 17 C 6.434155 1.350900 4.097965 4.169128 3.856486 18 C 7.171078 2.377659 3.631606 5.060812 4.858991 19 C 6.805641 3.633775 2.374496 4.895085 4.875745 20 C 5.595795 4.076401 1.376691 3.769234 3.898578 21 C 2.816617 5.871379 2.861195 2.397735 2.692662 22 C 1.777366 6.776146 4.173525 2.859504 2.989748 23 C 1.683066 8.576783 6.590266 4.421173 4.385509 24 C 2.564198 8.723033 6.052663 4.889926 4.886223 25 C 3.991116 9.975225 7.058429 6.347958 6.319737 26 C 4.673733 11.086449 8.404179 7.289496 7.242979 27 C 6.053419 12.278457 9.422535 8.631531 8.574718 28 C 6.758824 12.467588 9.284505 9.123300 9.070549 29 C 6.316217 11.498515 8.091212 8.399380 8.361361 30 C 5.008784 10.221181 6.887537 7.015465 6.991328 31 C 8.182591 13.788942 10.530050 10.548192 10.487905 32 H 8.253765 5.244726 5.269726 5.581595 6.071237 33 H 4.967541 5.617710 5.502509 2.661325 3.334054 34 H 4.822624 2.565590 4.532883 2.427381 2.017499 35 H 8.186433 2.591497 4.546169 6.104925 5.844144 36 H 3.766099 6.152294 2.190059 3.379473 3.649435 37 H 2.418021 9.362090 7.659716 5.197319 5.119346 38 H 4.381110 11.132370 8.780032 7.129218 7.081805 39 H 6.739550 13.155752 10.444690 9.414502 9.349485 40 H 7.154558 11.841683 8.235363 9.035789 9.001100 41 H 4.966006 9.513675 5.958276 6.589529 6.582807 42 H 4.856184 6.198252 2.365043 3.300624 4.069877 43 H 3.842403 6.622582 3.921700 2.497068 3.445943 6 7 8 9 10 6 N 0.000000 7 N 2.262819 0.000000 8 N 2.188323 1.351526 0.000000 9 N 7.949155 6.870278 5.999167 0.000000 10 N 15.508414 14.278554 13.485794 7.598352 0.000000 11 C 1.359385 1.320306 2.080313 7.936069 15.439374 12 C 1.320684 2.207566 1.346134 6.759354 14.284810 13 C 3.587507 2.428288 1.438896 4.643675 12.066160 14 C 4.254696 3.352188 2.457250 3.772966 11.363056 15 C 4.242161 3.172467 2.844039 4.692918 12.122334 16 C 4.075128 3.662975 3.396943 5.668108 13.044111 17 C 4.672484 4.212004 4.343855 6.745111 13.906759 18 C 5.386713 4.399373 4.829541 6.996211 13.906939 19 C 5.487038 3.975980 4.440412 6.256276 13.078212 20 C 4.932644 3.318229 3.465534 5.101591 12.197731 21 C 5.696809 4.550097 3.747869 2.375001 9.921909 22 C 6.679399 5.785072 4.819913 1.343110 8.896317 23 C 8.419980 7.914908 6.774510 2.307058 7.766907 24 C 8.818000 7.954699 6.962574 1.336544 6.853180 25 C 10.239025 9.256520 8.323285 2.434499 5.384291 26 C 11.229447 10.405875 9.388081 3.711018 4.830676 27 C 12.549928 11.627399 10.658049 4.853780 3.507125 28 C 12.959082 11.820261 10.973097 5.054465 2.592742 29 C 12.119242 10.828933 10.084781 4.215251 3.508544 30 C 10.749467 9.510955 8.736201 2.830806 4.830326 31 C 14.363049 13.169600 12.354704 6.452552 1.162949 32 H 2.151649 2.099265 3.122608 8.870511 16.334725 33 H 2.152577 3.232410 2.130846 6.566297 14.002217 34 H 3.912059 4.066712 3.541904 5.860272 13.255607 35 H 6.165911 5.272622 5.822460 7.953670 14.650389 36 H 6.196150 4.694656 4.159821 2.551374 9.719787 37 H 9.151759 8.819533 7.624288 3.342693 7.697515 38 H 11.071455 10.454714 9.345827 4.067820 5.631030 39 H 13.346501 12.524693 11.505268 5.817399 3.488251 40 H 12.623301 11.187045 10.552068 4.857569 3.489867 41 H 10.159548 8.781020 8.115508 2.472533 5.650146 42 H 4.212848 2.499041 2.051654 4.719755 11.902942 43 H 4.004817 3.239808 2.080923 4.561237 11.807727 11 12 13 14 15 11 C 0.000000 12 C 2.088856 0.000000 13 C 3.460898 2.511807 0.000000 14 C 4.247667 3.193941 1.550248 0.000000 15 C 3.962121 3.580265 2.535393 1.559728 0.000000 16 C 4.014023 3.662462 3.533392 2.554975 1.397043 17 C 4.391567 4.606418 4.662813 3.826178 2.396234 18 C 4.762561 5.381578 5.048045 4.356639 2.797957 19 C 4.689322 5.305335 4.401065 3.862338 2.430946 20 C 4.270842 4.462807 3.142027 2.585250 1.395351 21 C 5.595938 4.598770 2.494844 1.476778 2.449901 22 C 6.763336 5.479464 3.539826 2.560197 3.654659 23 C 8.766669 7.145083 5.571957 4.717764 5.890737 24 C 8.954077 7.571536 5.631924 4.780109 5.810667 25 C 10.312274 8.996865 6.951624 6.149594 7.090296 26 C 11.412686 9.953033 8.040960 7.276332 8.304441 27 C 12.677738 11.279259 9.282585 8.538948 9.504090 28 C 12.944220 11.727420 9.566249 8.826819 9.651595 29 C 11.992594 10.936118 8.678039 7.931677 8.636400 30 C 10.651356 9.565453 7.339411 6.557795 7.301613 31 C 14.315965 13.136031 10.939553 10.221993 11.007240 32 H 1.081548 3.132860 4.448686 5.201233 4.707554 33 H 3.149177 1.079616 2.838420 3.303302 3.989424 34 H 4.211622 3.436132 3.765072 2.778237 2.177778 35 H 5.501221 6.310430 6.117792 5.444260 3.884936 36 H 5.862206 5.208494 2.918226 2.197173 2.685747 37 H 9.604734 7.872015 6.481871 5.666772 6.857031 38 H 11.380942 9.776902 8.059265 7.315666 8.442512 39 H 13.542626 12.059066 10.148592 9.424266 10.439962 40 H 12.389734 11.487105 9.154021 8.433351 9.007181 41 H 9.953829 9.033310 6.735818 5.953813 6.557706 42 H 3.750795 3.336936 1.087630 2.183743 2.840482 43 H 4.126497 2.786292 1.092393 2.158699 3.472496 16 17 18 19 20 16 C 0.000000 17 C 1.388488 0.000000 18 C 2.435292 1.397618 0.000000 19 C 2.807653 2.400337 1.386069 0.000000 20 C 2.397505 2.725629 2.371448 1.370145 0.000000 21 C 3.585058 4.729596 5.032346 4.314186 3.018054 22 C 4.566078 5.761788 6.185738 5.565402 4.331587 23 C 6.535683 7.769100 8.370688 7.895589 6.710159 24 C 6.649121 7.779035 8.153812 7.508835 6.359316 25 C 7.964915 9.015758 9.275805 8.562869 7.481722 26 C 9.102205 10.198342 10.550049 9.895081 8.795545 27 C 10.334084 11.373263 11.637793 10.934681 9.886486 28 C 10.560372 11.496345 11.595556 10.804536 9.841161 29 C 9.605422 10.468829 10.455593 9.604523 8.692672 30 C 8.270852 9.184957 9.237227 8.410588 7.436525 31 C 11.924377 12.816869 12.857026 12.042553 11.127829 32 H 4.659933 4.742728 4.939756 4.951693 4.802941 33 H 4.002984 5.103789 6.036516 6.010554 5.073322 34 H 1.083593 2.135026 3.403800 3.889805 3.398112 35 H 3.400196 2.139580 1.090771 2.178584 3.379927 36 H 3.976835 4.902656 4.897763 3.944065 2.711149 37 H 7.400763 8.643599 9.323197 8.915046 7.741879 38 H 9.150798 10.316234 10.801129 10.230211 9.086206 39 H 11.225583 12.293804 12.617255 11.950061 10.885597 40 H 10.014393 10.777433 10.627409 9.717507 8.901150 41 H 7.585253 8.422186 8.362928 7.474985 6.550960 42 H 4.046472 4.992875 5.079382 4.178134 2.941655 43 H 4.386143 5.611490 6.094754 5.468278 4.176148 21 22 23 24 25 21 C 0.000000 22 C 1.380619 0.000000 23 C 3.788680 2.423239 0.000000 24 C 3.522597 2.221969 1.406771 0.000000 25 C 4.800167 3.603182 2.553714 1.469149 0.000000 26 C 6.013138 4.724204 3.018468 2.505680 1.401998 27 C 7.213308 5.983379 4.403293 3.775040 2.421545 28 C 7.409036 6.328166 5.213490 4.260475 2.791549 29 C 6.471015 5.550222 4.969080 3.755035 2.422177 30 C 5.104805 4.165844 3.793882 2.476228 1.402959 31 C 8.789104 7.742403 6.617777 5.690245 4.221342 32 H 6.511617 7.732513 9.797385 9.934570 11.270790 33 H 4.621670 5.254643 6.607938 7.212892 8.660998 34 H 3.903907 4.658889 6.335561 6.675817 8.053746 35 H 6.079506 7.201920 9.348849 9.103125 10.173506 36 H 1.084743 2.090392 4.457533 3.863307 4.920838 37 H 4.837656 3.487899 1.082328 2.239363 2.937007 38 H 6.191867 4.836065 2.714299 2.745121 2.168271 39 H 8.147723 6.872457 5.059658 4.653192 3.406549 40 H 6.957847 6.196332 5.915812 4.625103 3.407851 41 H 4.479818 3.780380 4.068047 2.667096 2.151028 42 H 2.682826 3.841716 6.012741 5.829184 7.021765 43 H 2.805799 3.479864 5.156552 5.360046 6.679104 26 27 28 29 30 26 C 0.000000 27 C 1.386802 0.000000 28 C 2.410246 1.401775 0.000000 29 C 2.795800 2.433036 1.402702 0.000000 30 C 2.421344 2.794468 2.409317 1.385604 0.000000 31 C 3.716301 2.449678 1.429793 2.451274 3.715935 32 H 12.405910 13.652453 13.865899 12.867272 11.541625 33 H 9.503606 10.859792 11.425139 10.743587 9.372354 34 H 9.078224 10.364027 10.728100 9.885119 8.531137 35 H 11.452033 12.500473 12.404453 11.240441 10.069513 36 H 6.242279 7.316102 7.307450 6.222597 4.923584 37 H 2.881552 4.213320 5.257302 5.298240 4.310148 38 H 1.084846 2.131307 3.386646 3.880514 3.411963 39 H 2.149911 1.084814 2.159269 3.414732 3.879255 40 H 3.880772 3.414570 2.159957 1.084999 2.149884 41 H 3.400398 3.878987 3.396787 2.147268 1.084594 42 H 8.190361 9.345633 9.484482 8.501924 7.218806 43 H 7.643834 8.904888 9.301997 8.534686 7.212391 31 32 33 34 35 31 C 0.000000 32 H 15.222328 0.000000 33 H 12.845523 4.165335 0.000000 34 H 12.118551 4.939837 3.523401 0.000000 35 H 13.627886 5.502361 6.989847 4.268988 0.000000 36 H 8.624902 6.677332 5.405907 4.532514 5.892981 37 H 6.588510 10.652834 7.228795 7.093366 10.289290 38 H 4.578933 12.407979 9.222327 9.000907 11.732045 39 H 2.671627 14.538348 11.573942 11.188906 13.485841 40 H 2.673426 13.210835 11.381587 10.393321 11.352894 41 H 4.595483 10.795247 8.950860 7.958717 9.174106 42 H 10.808243 4.594250 3.830771 4.507962 6.112940 43 H 10.678697 5.155674 2.775427 4.419977 7.171569 36 37 38 39 40 36 H 0.000000 37 H 5.537314 0.000000 38 H 6.592262 2.216561 0.000000 39 H 8.315529 4.659288 2.455670 0.000000 40 H 6.553330 6.323557 4.965444 4.308537 0.000000 41 H 4.122284 4.794171 4.305764 4.963790 2.482382 42 H 2.687550 6.983869 8.335567 10.261030 8.868847 43 H 3.384886 5.977131 7.565028 9.704413 9.098202 41 42 43 41 H 0.000000 42 H 6.519444 0.000000 43 H 6.742711 1.784381 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3401752 0.0577694 0.0549409 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.1072690694 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2815.0625069731 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.00D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-19779.chk" B after Tr= -0.000017 0.000010 -0.000005 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36582192. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2478. Iteration 1 A*A^-1 deviation from orthogonality is 2.65D-15 for 2297 2117. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2478. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2909 1256. Error on total polarization charges = 0.01016 SCF Done: E(RAPFD) = -1753.59186300 A.U. after 5 cycles NFock= 5 Conv=0.31D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000606 -0.000000126 -0.000000306 2 9 0.000000053 0.000001382 -0.000000066 3 9 0.000000723 0.000000111 0.000000402 4 8 -0.000000399 0.000000135 -0.000000228 5 1 -0.000000461 0.000000379 -0.000000269 6 7 -0.000000272 0.000000044 -0.000000143 7 7 0.000000235 -0.000000083 0.000000130 8 7 -0.000000036 -0.000000174 -0.000000011 9 7 -0.000000004 -0.000000175 -0.000000000 10 7 0.000000248 -0.000000712 0.000000167 11 6 0.000000084 0.000000034 0.000000050 12 6 -0.000000339 -0.000000102 -0.000000183 13 6 0.000000004 -0.000000292 0.000000035 14 6 -0.000000035 0.000000080 -0.000000048 15 6 0.000000176 0.000000381 0.000000072 16 6 0.000000018 0.000000760 -0.000000031 17 6 0.000000224 0.000001102 0.000000050 18 6 0.000000580 0.000001065 0.000000251 19 6 0.000000712 0.000000753 0.000000307 20 6 0.000000539 0.000000404 0.000000244 21 6 0.000000074 -0.000000031 0.000000036 22 6 -0.000000138 -0.000000093 -0.000000049 23 6 -0.000000592 -0.000000259 -0.000000304 24 6 -0.000000238 -0.000000269 -0.000000126 25 6 -0.000000150 -0.000000364 -0.000000048 26 6 -0.000000397 -0.000000497 -0.000000186 27 6 -0.000000294 -0.000000605 -0.000000127 28 6 0.000000053 -0.000000541 0.000000064 29 6 0.000000317 -0.000000397 0.000000183 30 6 0.000000213 -0.000000320 0.000000126 31 6 0.000000154 -0.000000618 0.000000169 32 1 0.000000233 0.000000132 0.000000118 33 1 -0.000000591 -0.000000138 -0.000000310 34 1 -0.000000270 0.000000771 -0.000000198 35 1 0.000000734 0.000001336 0.000000310 36 1 0.000000351 -0.000000042 0.000000195 37 1 -0.000000830 -0.000000294 -0.000000430 38 1 -0.000000677 -0.000000528 -0.000000324 39 1 -0.000000495 -0.000000689 -0.000000213 40 1 0.000000583 -0.000000372 0.000000342 41 1 0.000000402 -0.000000218 0.000000231 42 1 0.000000281 -0.000000397 0.000000176 43 1 -0.000000170 -0.000000533 -0.000000057 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001382 RMS 0.000000402 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000042 RMS 0.000000008 Search for a local minimum. Step number 46 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 46 DE= -1.32D-11 DEPred=-3.13D-12 R= 4.21D+00 Trust test= 4.21D+00 RLast= 4.03D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 ITU= 0 1 0 -1 1 0 Eigenvalues --- 0.00056 0.00310 0.00543 0.00641 0.01056 Eigenvalues --- 0.01191 0.01429 0.01563 0.01585 0.01795 Eigenvalues --- 0.01829 0.01855 0.01911 0.02013 0.02054 Eigenvalues --- 0.02064 0.02096 0.02124 0.02129 0.02164 Eigenvalues --- 0.02167 0.02182 0.02195 0.02201 0.02259 Eigenvalues --- 0.02306 0.02342 0.02419 0.02454 0.02481 Eigenvalues --- 0.02587 0.03844 0.04567 0.05424 0.05512 Eigenvalues --- 0.05675 0.06494 0.06573 0.07248 0.07389 Eigenvalues --- 0.07759 0.08454 0.09218 0.11723 0.12809 Eigenvalues --- 0.15013 0.15587 0.15801 0.15851 0.15964 Eigenvalues --- 0.16000 0.16003 0.16006 0.16016 0.16082 Eigenvalues --- 0.16146 0.16653 0.18857 0.21097 0.22004 Eigenvalues --- 0.22956 0.23059 0.23408 0.23755 0.23893 Eigenvalues --- 0.24091 0.24678 0.24825 0.24879 0.24989 Eigenvalues --- 0.25015 0.25563 0.25602 0.25883 0.26171 Eigenvalues --- 0.27202 0.29888 0.32732 0.34055 0.34379 Eigenvalues --- 0.34634 0.34912 0.35046 0.35279 0.35289 Eigenvalues --- 0.35314 0.35387 0.35404 0.35598 0.35743 Eigenvalues --- 0.35909 0.36178 0.36340 0.37771 0.40022 Eigenvalues --- 0.40879 0.41218 0.41416 0.41735 0.42343 Eigenvalues --- 0.43592 0.43719 0.44554 0.44708 0.45420 Eigenvalues --- 0.45920 0.46353 0.46592 0.46940 0.48186 Eigenvalues --- 0.48864 0.51474 0.52107 0.52392 0.53039 Eigenvalues --- 0.53504 0.53968 0.55407 0.56336 0.58008 Eigenvalues --- 0.59902 0.67117 1.26250 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 46 45 44 43 42 41 40 39 38 37 RFO step: Lambda=-1.07751035D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 5.59150190D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002571 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35873 0.00000 0.00000 -0.00000 -0.00000 3.35873 R2 3.18053 -0.00000 0.00000 -0.00000 -0.00000 3.18053 R3 2.55283 -0.00000 0.00000 -0.00000 -0.00000 2.55283 R4 2.60157 0.00000 0.00000 0.00000 0.00000 2.60157 R5 1.82761 0.00000 0.00000 -0.00000 -0.00000 1.82761 R6 2.66579 -0.00000 0.00000 0.00000 0.00000 2.66579 R7 2.56887 -0.00000 0.00000 0.00000 0.00000 2.56887 R8 2.49573 -0.00000 0.00000 0.00000 0.00000 2.49573 R9 2.55401 0.00000 0.00000 0.00000 0.00000 2.55401 R10 2.49502 -0.00000 0.00000 -0.00000 -0.00000 2.49502 R11 2.54382 0.00000 0.00000 0.00000 0.00000 2.54382 R12 2.71912 -0.00000 0.00000 0.00000 0.00000 2.71912 R13 2.53811 -0.00000 0.00000 -0.00000 -0.00000 2.53811 R14 2.52570 0.00000 0.00000 0.00000 0.00000 2.52570 R15 2.19766 -0.00000 0.00000 0.00000 0.00000 2.19766 R16 2.04383 -0.00000 0.00000 0.00000 0.00000 2.04383 R17 2.04018 0.00000 0.00000 -0.00000 -0.00000 2.04018 R18 2.92954 -0.00000 0.00000 0.00000 0.00000 2.92954 R19 2.05532 -0.00000 0.00000 0.00000 0.00000 2.05532 R20 2.06432 0.00000 0.00000 0.00000 0.00000 2.06432 R21 2.94746 -0.00000 0.00000 0.00000 0.00000 2.94746 R22 2.79071 0.00000 0.00000 -0.00000 -0.00000 2.79071 R23 2.64003 -0.00000 0.00000 -0.00000 -0.00000 2.64003 R24 2.63683 0.00000 0.00000 0.00000 0.00000 2.63683 R25 2.62386 0.00000 0.00000 -0.00000 -0.00000 2.62386 R26 2.04769 -0.00000 0.00000 0.00000 0.00000 2.04769 R27 2.64112 -0.00000 0.00000 -0.00000 -0.00000 2.64112 R28 2.61929 -0.00000 0.00000 -0.00000 -0.00000 2.61929 R29 2.06126 -0.00000 0.00000 -0.00000 -0.00000 2.06126 R30 2.58920 0.00000 0.00000 0.00000 0.00000 2.58920 R31 2.60899 0.00000 0.00000 0.00000 0.00000 2.60899 R32 2.04987 0.00000 0.00000 0.00000 0.00000 2.04987 R33 2.65841 0.00000 0.00000 0.00000 0.00000 2.65841 R34 2.04530 -0.00000 0.00000 -0.00000 -0.00000 2.04530 R35 2.77629 0.00000 0.00000 0.00000 0.00000 2.77629 R36 2.64939 0.00000 0.00000 0.00000 0.00000 2.64939 R37 2.65121 0.00000 0.00000 0.00000 0.00000 2.65121 R38 2.62068 0.00000 0.00000 -0.00000 -0.00000 2.62068 R39 2.05006 -0.00000 0.00000 -0.00000 -0.00000 2.05006 R40 2.64897 0.00000 0.00000 0.00000 0.00000 2.64897 R41 2.05000 0.00000 0.00000 -0.00000 -0.00000 2.05000 R42 2.65072 0.00000 0.00000 0.00000 0.00000 2.65072 R43 2.70192 0.00000 0.00000 0.00000 0.00000 2.70192 R44 2.61841 0.00000 0.00000 -0.00000 -0.00000 2.61841 R45 2.05035 0.00000 0.00000 -0.00000 -0.00000 2.05035 R46 2.04959 -0.00000 0.00000 -0.00000 -0.00000 2.04959 A1 1.55080 0.00000 0.00000 0.00000 0.00000 1.55080 A2 1.90320 0.00000 0.00000 0.00000 0.00000 1.90320 A3 1.78726 0.00000 0.00000 0.00000 0.00000 1.78726 A4 1.78478 -0.00000 0.00000 0.00000 0.00000 1.78478 A5 1.91698 0.00000 0.00000 -0.00000 -0.00000 1.91698 A6 2.11075 -0.00000 0.00000 0.00000 0.00000 2.11075 A7 2.24775 0.00000 0.00000 0.00000 0.00000 2.24775 A8 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000158 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-2.035951D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.179899 5.338938 7.760170 2 9 0 -0.061041 7.397869 1.226795 3 9 0 2.934708 10.140175 4.857466 4 8 0 2.661483 5.911315 5.074925 5 1 0 1.713633 5.731434 5.007336 6 7 0 4.870039 6.188637 1.586734 7 7 0 4.825227 8.208546 2.605710 8 7 0 4.671883 7.215140 3.509177 9 7 0 1.846645 7.719290 8.777371 10 7 0 -0.025810 9.143481 16.002366 11 6 0 4.943379 7.541236 1.472597 12 6 0 4.690189 6.022830 2.884566 13 6 0 4.371247 7.507045 4.885706 14 6 0 2.860153 7.304908 5.166781 15 6 0 2.030699 8.087290 4.102526 16 6 0 1.298413 7.379704 3.146070 17 6 0 0.639459 8.090036 2.151532 18 6 0 0.644368 9.487190 2.115839 19 6 0 1.402429 10.183574 3.044052 20 6 0 2.091592 9.477116 3.994457 21 6 0 2.493524 7.835870 6.495139 22 6 0 2.160700 7.110815 7.621919 23 6 0 1.773962 5.495166 9.386061 24 6 0 1.637726 6.843125 9.764811 25 6 0 1.283021 7.313429 11.110693 26 6 0 1.204621 6.432242 12.198334 27 6 0 0.867075 6.898772 13.459933 28 6 0 0.604317 8.263000 13.646521 29 6 0 0.682424 9.154114 12.566064 30 6 0 1.020322 8.677115 11.309802 31 6 0 0.256855 8.748329 14.945765 32 1 0 5.096230 8.049277 0.530112 33 1 0 4.570265 5.088904 3.412744 34 1 0 1.273184 6.296686 3.121391 35 1 0 0.015159 9.983936 1.376163 36 1 0 2.489328 8.913801 6.616443 37 1 0 1.638046 4.616489 10.003222 38 1 0 1.415200 5.375334 12.073873 39 1 0 0.808927 6.215298 14.300351 40 1 0 0.477608 10.208800 12.717425 41 1 0 1.083327 9.355904 10.466227 42 1 0 4.660303 8.537878 5.077460 43 1 0 4.934278 6.835962 5.538367 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.207357 0.000000 3 F 5.661034 5.447616 0.000000 4 O 2.787486 4.942679 4.243253 0.000000 5 H 2.819495 4.496550 4.577169 0.967132 0.000000 6 N 6.787500 5.089926 5.482503 4.137886 4.676799 7 N 6.465359 5.141421 3.517905 4.007004 4.646063 8 N 5.272671 5.257682 3.659439 2.862383 3.632782 9 N 2.609949 7.794471 4.733944 4.200101 4.264086 10 N 9.342028 14.878370 11.574405 11.708006 11.642955 11 C 7.212525 5.012504 4.716628 4.565135 5.118693 12 C 5.526371 5.216620 4.891480 2.987600 3.667554 13 C 4.214883 5.748454 2.999636 2.346370 3.198515 14 C 3.324673 4.905660 2.853064 1.410677 1.953394 15 C 4.577560 3.622224 2.366750 2.465423 2.543475 16 C 5.121685 2.352033 3.636831 2.781116 2.520618 17 C 6.434152 1.350900 4.097965 4.169129 3.856484 18 C 7.171075 2.377659 3.631606 5.060812 4.858990 19 C 6.805639 3.633775 2.374496 4.895085 4.875744 20 C 5.595794 4.076401 1.376691 3.769234 3.898578 21 C 2.816618 5.871379 2.861195 2.397735 2.692663 22 C 1.777366 6.776145 4.173525 2.859504 2.989749 23 C 1.683066 8.576779 6.590266 4.421173 4.385509 24 C 2.564198 8.723031 6.052664 4.889926 4.886224 25 C 3.991116 9.975223 7.058428 6.347959 6.319739 26 C 4.673733 11.086433 8.404184 7.289497 7.242974 27 C 6.053420 12.278443 9.422539 8.631532 8.574715 28 C 6.758826 12.467588 9.284503 9.123301 9.070552 29 C 6.316218 11.498529 8.091204 8.399380 8.361369 30 C 5.008785 10.221196 6.887529 7.015465 6.991337 31 C 8.182592 13.788942 10.530047 10.548193 10.487908 32 H 8.253766 5.244725 5.269727 5.581594 6.071235 33 H 4.967543 5.617712 5.502510 2.661326 3.334054 34 H 4.822622 2.565590 4.532883 2.427381 2.017498 35 H 8.186430 2.591497 4.546169 6.104925 5.844142 36 H 3.766099 6.152295 2.190059 3.379473 3.649437 37 H 2.418020 9.362086 7.659716 5.197318 5.119345 38 H 4.381110 11.132342 8.780043 7.129220 7.081795 39 H 6.739550 13.155728 10.444696 9.414503 9.349478 40 H 7.154560 11.841708 8.235351 9.035790 9.001112 41 H 4.966007 9.513704 5.958262 6.589530 6.582822 42 H 4.856187 6.198251 2.365043 3.300624 4.069877 43 H 3.842407 6.622583 3.921700 2.497068 3.445943 6 7 8 9 10 6 N 0.000000 7 N 2.262819 0.000000 8 N 2.188323 1.351526 0.000000 9 N 7.949155 6.870278 5.999168 0.000000 10 N 15.508413 14.278552 13.485793 7.598352 0.000000 11 C 1.359385 1.320306 2.080314 7.936069 15.439372 12 C 1.320684 2.207566 1.346134 6.759354 14.284809 13 C 3.587507 2.428288 1.438896 4.643676 12.066158 14 C 4.254696 3.352187 2.457250 3.772966 11.363056 15 C 4.242162 3.172467 2.844039 4.692918 12.122333 16 C 4.075129 3.662974 3.396944 5.668107 13.044111 17 C 4.672485 4.212003 4.343856 6.745110 13.906759 18 C 5.386714 4.399373 4.829542 6.996210 13.906938 19 C 5.487040 3.975981 4.440413 6.256275 13.078210 20 C 4.932645 3.318230 3.465535 5.101590 12.197729 21 C 5.696809 4.550097 3.747869 2.375001 9.921908 22 C 6.679400 5.785072 4.819914 1.343110 8.896317 23 C 8.419981 7.914910 6.774513 2.307058 7.766909 24 C 8.818001 7.954701 6.962576 1.336544 6.853181 25 C 10.239026 9.256522 8.323287 2.434499 5.384291 26 C 11.229456 10.405886 9.388093 3.711020 4.830677 27 C 12.549935 11.627409 10.658059 4.853781 3.507125 28 C 12.959083 11.820260 10.973097 5.054465 2.592742 29 C 12.119235 10.828923 10.084772 4.215249 3.508544 30 C 10.749460 9.510945 8.736191 2.830803 4.830326 31 C 14.363049 13.169599 12.354703 6.452552 1.162949 32 H 2.151649 2.099265 3.122608 8.870511 16.334724 33 H 2.152577 3.232410 2.130846 6.566298 14.002217 34 H 3.912059 4.066711 3.541904 5.860271 13.255609 35 H 6.165913 5.272622 5.822461 7.953669 14.650388 36 H 6.196150 4.694655 4.159820 2.551374 9.719785 37 H 9.151760 8.819534 7.624289 3.342693 7.697519 38 H 11.071471 10.454735 9.345849 4.067825 5.631030 39 H 13.346512 12.524709 11.505284 5.817401 3.488251 40 H 12.623289 11.187027 10.552051 4.857566 3.489868 41 H 10.159535 8.781000 8.115488 2.472527 5.650146 42 H 4.212848 2.499041 2.051654 4.719756 11.902940 43 H 4.004817 3.239808 2.080923 4.561238 11.807726 11 12 13 14 15 11 C 0.000000 12 C 2.088856 0.000000 13 C 3.460898 2.511807 0.000000 14 C 4.247667 3.193941 1.550248 0.000000 15 C 3.962121 3.580266 2.535393 1.559728 0.000000 16 C 4.014023 3.662463 3.533392 2.554976 1.397043 17 C 4.391567 4.606419 4.662813 3.826178 2.396234 18 C 4.762561 5.381579 5.048045 4.356639 2.797957 19 C 4.689323 5.305336 4.401066 3.862338 2.430946 20 C 4.270843 4.462808 3.142027 2.585250 1.395351 21 C 5.595938 4.598770 2.494844 1.476778 2.449901 22 C 6.763337 5.479465 3.539827 2.560197 3.654658 23 C 8.766671 7.145085 5.571960 4.717764 5.890735 24 C 8.954078 7.571538 5.631926 4.780110 5.810666 25 C 10.312275 8.996866 6.951625 6.149594 7.090295 26 C 11.412695 9.953043 8.040973 7.276336 8.304438 27 C 12.677746 11.279267 9.282596 8.538951 9.504087 28 C 12.944220 11.727420 9.566249 8.826819 9.651595 29 C 11.992586 10.936111 8.678028 7.931674 8.636402 30 C 10.651347 9.565446 7.339399 6.557792 7.301615 31 C 14.315964 13.136031 10.939552 10.221993 11.007239 32 H 1.081548 3.132860 4.448686 5.201233 4.707554 33 H 3.149177 1.079616 2.838420 3.303302 3.989425 34 H 4.211621 3.436133 3.765072 2.778238 2.177778 35 H 5.501221 6.310431 6.117792 5.444260 3.884936 36 H 5.862206 5.208494 2.918225 2.197173 2.685748 37 H 9.604735 7.872016 6.481873 5.666772 6.857029 38 H 11.380959 9.776920 8.059290 7.315673 8.442507 39 H 13.542639 12.059079 10.148610 9.424271 10.439957 40 H 12.389720 11.487092 9.154001 8.433346 9.007185 41 H 9.953813 9.033295 6.735794 5.953807 6.557712 42 H 3.750795 3.336936 1.087630 2.183743 2.840482 43 H 4.126497 2.786292 1.092393 2.158699 3.472496 16 17 18 19 20 16 C 0.000000 17 C 1.388488 0.000000 18 C 2.435292 1.397618 0.000000 19 C 2.807653 2.400337 1.386069 0.000000 20 C 2.397505 2.725629 2.371448 1.370145 0.000000 21 C 3.585058 4.729596 5.032346 4.314186 3.018053 22 C 4.566078 5.761786 6.185736 5.565401 4.331586 23 C 6.535680 7.769096 8.370685 7.895586 6.710157 24 C 6.649119 7.779032 8.153810 7.508833 6.359315 25 C 7.964914 9.015757 9.275803 8.562867 7.481721 26 C 9.102195 10.198329 10.550037 9.895074 8.795542 27 C 10.334076 11.373252 11.637783 10.934675 9.886483 28 C 10.560372 11.496344 11.595554 10.804533 9.841159 29 C 9.605429 10.468839 10.455601 9.604526 8.692671 30 C 8.270861 9.184968 9.237236 8.410592 7.436524 31 C 11.924377 12.816869 12.857025 12.042551 11.127827 32 H 4.659933 4.742728 4.939756 4.951695 4.802943 33 H 4.002986 5.103792 6.036518 6.010556 5.073324 34 H 1.083593 2.135026 3.403800 3.889805 3.398113 35 H 3.400196 2.139580 1.090771 2.178584 3.379927 36 H 3.976836 4.902657 4.897764 3.944066 2.711149 37 H 7.400760 8.643596 9.323194 8.915044 7.741877 38 H 9.150782 10.316213 10.801111 10.230201 9.086203 39 H 11.225570 12.293786 12.617238 11.950051 10.885593 40 H 10.014406 10.777451 10.627424 9.717514 8.901150 41 H 7.585270 8.422208 8.362948 7.474994 6.550961 42 H 4.046472 4.992875 5.079382 4.178134 2.941656 43 H 4.386144 5.611490 6.094754 5.468278 4.176148 21 22 23 24 25 21 C 0.000000 22 C 1.380619 0.000000 23 C 3.788680 2.423239 0.000000 24 C 3.522597 2.221969 1.406771 0.000000 25 C 4.800167 3.603182 2.553715 1.469150 0.000000 26 C 6.013142 4.724206 3.018467 2.505681 1.401998 27 C 7.213311 5.983380 4.403293 3.775040 2.421545 28 C 7.409036 6.328167 5.213492 4.260476 2.791549 29 C 6.471011 5.550220 4.969082 3.755036 2.422177 30 C 5.104802 4.165842 3.793884 2.476228 1.402960 31 C 8.789104 7.742403 6.617779 5.690245 4.221342 32 H 6.511617 7.732513 9.797386 9.934572 11.270791 33 H 4.621671 5.254644 6.607940 7.212894 8.660999 34 H 3.903908 4.658889 6.335559 6.675816 8.053746 35 H 6.079506 7.201919 9.348845 9.103122 10.173503 36 H 1.084743 2.090392 4.457533 3.863308 4.920838 37 H 4.837655 3.487898 1.082328 2.239363 2.937008 38 H 6.191874 4.836069 2.714297 2.745122 2.168271 39 H 8.147727 6.872459 5.059657 4.653192 3.406549 40 H 6.957841 6.196329 5.915815 4.625102 3.407852 41 H 4.479810 3.780377 4.068051 2.667096 2.151028 42 H 2.682826 3.841717 6.012745 5.829187 7.021767 43 H 2.805799 3.479866 5.156557 5.360050 6.679107 26 27 28 29 30 26 C 0.000000 27 C 1.386802 0.000000 28 C 2.410246 1.401775 0.000000 29 C 2.795800 2.433036 1.402702 0.000000 30 C 2.421344 2.794468 2.409317 1.385604 0.000000 31 C 3.716301 2.449678 1.429793 2.451274 3.715935 32 H 12.405918 13.652461 13.865898 12.867264 11.541617 33 H 9.503616 10.859800 11.425140 10.743580 9.372347 34 H 9.078214 10.364019 10.728101 9.885128 8.531147 35 H 11.452018 12.500460 12.404452 11.240451 10.069524 36 H 6.242284 7.316106 7.307449 6.222591 4.923578 37 H 2.881550 4.213320 5.257305 5.298246 4.310153 38 H 1.084846 2.131307 3.386645 3.880514 3.411963 39 H 2.149911 1.084814 2.159269 3.414732 3.879254 40 H 3.880772 3.414570 2.159957 1.084999 2.149883 41 H 3.400398 3.878987 3.396787 2.147268 1.084594 42 H 8.190377 9.345646 9.484482 8.501909 7.218791 43 H 7.643853 8.904903 9.301998 8.534671 7.212375 31 32 33 34 35 31 C 0.000000 32 H 15.222327 0.000000 33 H 12.845523 4.165335 0.000000 34 H 12.118552 4.939836 3.523403 0.000000 35 H 13.627884 5.502362 6.989849 4.268987 0.000000 36 H 8.624901 6.677332 5.405907 4.532515 5.892982 37 H 6.588514 10.652835 7.228796 7.093363 10.289286 38 H 4.578932 12.407996 9.222345 9.000889 11.732022 39 H 2.671627 14.538360 11.573954 11.188893 13.485820 40 H 2.673426 13.210821 11.381576 10.393337 11.352913 41 H 4.595483 10.795232 8.950846 7.958736 9.174130 42 H 10.808241 4.594250 3.830771 4.507962 6.112940 43 H 10.678696 5.155674 2.775427 4.419978 7.171570 36 37 38 39 40 36 H 0.000000 37 H 5.537314 0.000000 38 H 6.592272 2.216551 0.000000 39 H 8.315534 4.659285 2.455669 0.000000 40 H 6.553321 6.323563 4.965444 4.308537 0.000000 41 H 4.122272 4.794178 4.305764 4.963790 2.482382 42 H 2.687549 6.983872 8.335597 10.261052 8.868821 43 H 3.384884 5.977135 7.565063 9.704437 9.098176 41 42 43 41 H 0.000000 42 H 6.519412 0.000000 43 H 6.742680 1.784381 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3401751 0.0577694 0.0549409 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.1072255197 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2815.0624634409 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.00D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-19779.chk" B after Tr= 0.000036 -0.000020 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= 36582192. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 370. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 2327 25. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 370. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2888 229. Error on total polarization charges = 0.01016 SCF Done: E(RAPFD) = -1753.59186300 A.U. after 5 cycles NFock= 5 Conv=0.47D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000604 -0.000000112 -0.000000367 2 9 0.000000066 0.000001391 -0.000000070 3 9 0.000000641 0.000000073 0.000000371 4 8 -0.000000405 0.000000133 -0.000000255 5 1 -0.000000465 0.000000388 -0.000000264 6 7 -0.000000265 0.000000029 -0.000000139 7 7 0.000000230 -0.000000046 0.000000162 8 7 -0.000000048 -0.000000173 -0.000000054 9 7 -0.000000023 -0.000000184 0.000000011 10 7 0.000000241 -0.000000710 0.000000178 11 6 0.000000069 0.000000009 0.000000085 12 6 -0.000000344 -0.000000093 -0.000000169 13 6 0.000000029 -0.000000279 0.000000031 14 6 -0.000000030 0.000000024 -0.000000029 15 6 0.000000175 0.000000459 0.000000077 16 6 -0.000000014 0.000000730 -0.000000041 17 6 0.000000215 0.000001044 0.000000066 18 6 0.000000559 0.000001093 0.000000251 19 6 0.000000758 0.000000703 0.000000392 20 6 0.000000648 0.000000470 0.000000201 21 6 0.000000069 -0.000000020 0.000000056 22 6 -0.000000113 -0.000000093 -0.000000061 23 6 -0.000000591 -0.000000251 -0.000000277 24 6 -0.000000241 -0.000000242 -0.000000143 25 6 -0.000000139 -0.000000357 -0.000000058 26 6 -0.000000406 -0.000000498 -0.000000160 27 6 -0.000000288 -0.000000569 -0.000000123 28 6 0.000000055 -0.000000541 0.000000059 29 6 0.000000301 -0.000000431 0.000000202 30 6 0.000000203 -0.000000314 0.000000140 31 6 0.000000166 -0.000000635 0.000000114 32 1 0.000000234 0.000000134 0.000000121 33 1 -0.000000597 -0.000000149 -0.000000317 34 1 -0.000000265 0.000000759 -0.000000192 35 1 0.000000723 0.000001351 0.000000289 36 1 0.000000352 -0.000000044 0.000000196 37 1 -0.000000839 -0.000000318 -0.000000412 38 1 -0.000000651 -0.000000527 -0.000000329 39 1 -0.000000483 -0.000000682 -0.000000217 40 1 0.000000582 -0.000000380 0.000000339 41 1 0.000000396 -0.000000218 0.000000226 42 1 0.000000282 -0.000000389 0.000000175 43 1 -0.000000179 -0.000000533 -0.000000066 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001391 RMS 0.000000402 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000065 RMS 0.000000016 Search for a local minimum. Step number 47 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 47 DE= -7.28D-12 DEPred=-2.04D-12 R= 3.57D+00 Trust test= 3.57D+00 RLast= 8.32D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 ITU= 1 0 1 0 -1 1 0 Eigenvalues --- 0.00042 0.00334 0.00545 0.00648 0.01069 Eigenvalues --- 0.01195 0.01430 0.01563 0.01586 0.01795 Eigenvalues --- 0.01829 0.01854 0.01945 0.02013 0.02053 Eigenvalues --- 0.02064 0.02095 0.02124 0.02129 0.02165 Eigenvalues --- 0.02168 0.02183 0.02195 0.02201 0.02251 Eigenvalues --- 0.02302 0.02350 0.02423 0.02454 0.02491 Eigenvalues --- 0.02588 0.03887 0.04567 0.05431 0.05512 Eigenvalues --- 0.05677 0.06475 0.06570 0.07241 0.07406 Eigenvalues --- 0.07765 0.08453 0.09228 0.11743 0.12833 Eigenvalues --- 0.15175 0.15616 0.15794 0.15864 0.15966 Eigenvalues --- 0.16000 0.16005 0.16006 0.16020 0.16087 Eigenvalues --- 0.16148 0.16673 0.18891 0.21058 0.22009 Eigenvalues --- 0.22956 0.23058 0.23416 0.23757 0.23908 Eigenvalues --- 0.24100 0.24702 0.24869 0.24889 0.25006 Eigenvalues --- 0.25045 0.25593 0.25761 0.25885 0.26243 Eigenvalues --- 0.27330 0.29928 0.32728 0.34064 0.34380 Eigenvalues --- 0.34817 0.34925 0.35050 0.35280 0.35289 Eigenvalues --- 0.35314 0.35387 0.35418 0.35605 0.35745 Eigenvalues --- 0.35915 0.36289 0.36370 0.37923 0.40071 Eigenvalues --- 0.40936 0.41222 0.41507 0.41782 0.42345 Eigenvalues --- 0.43600 0.43965 0.44554 0.44818 0.45429 Eigenvalues --- 0.45938 0.46409 0.46610 0.46961 0.48203 Eigenvalues --- 0.48867 0.51512 0.52133 0.52459 0.53159 Eigenvalues --- 0.53541 0.54039 0.55454 0.56382 0.58113 Eigenvalues --- 0.59908 0.67324 1.26308 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 47 46 45 44 43 42 41 40 39 38 RFO step: Lambda=-4.04787335D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 4.19910750D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005732 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35873 -0.00000 0.00000 0.00000 0.00000 3.35873 R2 3.18053 0.00000 0.00000 0.00000 0.00000 3.18054 R3 2.55283 -0.00000 0.00000 0.00000 0.00000 2.55283 R4 2.60157 -0.00000 0.00000 0.00000 0.00000 2.60157 R5 1.82761 0.00000 0.00000 0.00000 0.00000 1.82761 R6 2.66579 -0.00000 0.00000 -0.00000 -0.00000 2.66579 R7 2.56887 0.00000 0.00000 -0.00000 -0.00000 2.56887 R8 2.49573 -0.00000 0.00000 -0.00000 -0.00000 2.49573 R9 2.55401 -0.00000 0.00000 -0.00000 -0.00000 2.55401 R10 2.49502 -0.00000 0.00000 0.00000 0.00000 2.49502 R11 2.54382 0.00000 0.00000 0.00000 0.00000 2.54382 R12 2.71912 -0.00000 0.00000 -0.00000 -0.00000 2.71912 R13 2.53811 -0.00000 0.00000 0.00000 0.00000 2.53811 R14 2.52570 -0.00000 0.00000 -0.00000 -0.00000 2.52570 R15 2.19766 -0.00000 0.00000 0.00000 0.00000 2.19766 R16 2.04383 -0.00000 0.00000 -0.00000 -0.00000 2.04383 R17 2.04018 0.00000 0.00000 0.00000 0.00000 2.04018 R18 2.92954 -0.00000 0.00000 -0.00000 -0.00000 2.92954 R19 2.05532 0.00000 0.00000 -0.00000 -0.00000 2.05532 R20 2.06432 -0.00000 0.00000 -0.00000 -0.00000 2.06432 R21 2.94746 -0.00000 0.00000 0.00000 0.00000 2.94746 R22 2.79071 -0.00000 0.00000 0.00000 0.00000 2.79071 R23 2.64003 0.00000 0.00000 0.00000 0.00000 2.64003 R24 2.63683 -0.00000 0.00000 -0.00000 -0.00000 2.63683 R25 2.62386 -0.00000 0.00000 -0.00000 -0.00000 2.62386 R26 2.04769 0.00000 0.00000 -0.00000 -0.00000 2.04769 R27 2.64112 0.00000 0.00000 0.00000 0.00000 2.64112 R28 2.61929 -0.00000 0.00000 -0.00000 -0.00000 2.61929 R29 2.06126 0.00000 0.00000 -0.00000 -0.00000 2.06126 R30 2.58920 -0.00000 0.00000 -0.00000 -0.00000 2.58920 R31 2.60899 -0.00000 0.00000 -0.00000 -0.00000 2.60899 R32 2.04987 -0.00000 0.00000 -0.00000 -0.00000 2.04987 R33 2.65841 0.00000 0.00000 -0.00000 -0.00000 2.65841 R34 2.04530 0.00000 0.00000 0.00000 0.00000 2.04530 R35 2.77629 -0.00000 0.00000 -0.00000 -0.00000 2.77629 R36 2.64939 0.00000 0.00000 -0.00000 -0.00000 2.64939 R37 2.65121 -0.00000 0.00000 -0.00000 -0.00000 2.65121 R38 2.62068 -0.00000 0.00000 0.00000 0.00000 2.62068 R39 2.05006 -0.00000 0.00000 0.00000 0.00000 2.05006 R40 2.64897 -0.00000 0.00000 0.00000 0.00000 2.64897 R41 2.05000 -0.00000 0.00000 0.00000 0.00000 2.05000 R42 2.65072 -0.00000 0.00000 0.00000 0.00000 2.65072 R43 2.70192 -0.00000 0.00000 -0.00000 -0.00000 2.70192 R44 2.61841 -0.00000 0.00000 0.00000 0.00000 2.61841 R45 2.05035 -0.00000 0.00000 0.00000 0.00000 2.05035 R46 2.04959 0.00000 0.00000 0.00000 0.00000 2.04959 A1 1.55080 -0.00000 0.00000 -0.00000 -0.00000 1.55080 A2 1.90320 -0.00000 0.00000 0.00000 0.00000 1.90320 A3 1.78726 -0.00000 0.00000 0.00000 0.00000 1.78726 A4 1.78478 -0.00000 0.00000 -0.00000 -0.00000 1.78478 A5 1.91698 0.00000 0.00000 0.00000 0.00000 1.91698 A6 2.11075 -0.00000 0.00000 -0.00000 -0.00000 2.11075 A7 2.24775 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000351 0.000006 NO RMS Displacement 0.000057 0.000004 NO Predicted change in Energy=-7.715145D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.179878 5.338938 7.760167 2 9 0 -0.061044 7.397917 1.226796 3 9 0 2.934747 10.140171 4.857472 4 8 0 2.661461 5.911314 5.074921 5 1 0 1.713608 5.731447 5.007335 6 7 0 4.870019 6.188615 1.586731 7 7 0 4.825239 8.208521 2.605713 8 7 0 4.671879 7.215115 3.509176 9 7 0 1.846648 7.719292 8.777372 10 7 0 -0.025822 9.143474 16.002365 11 6 0 4.943382 7.541213 1.472598 12 6 0 4.690166 6.022807 2.884562 13 6 0 4.371248 7.507020 4.885706 14 6 0 2.860150 7.304904 5.166781 15 6 0 2.030709 8.087300 4.102528 16 6 0 1.298410 7.379728 3.146071 17 6 0 0.639467 8.090071 2.151534 18 6 0 0.644399 9.487225 2.115843 19 6 0 1.402471 10.183596 3.044057 20 6 0 2.091623 9.477126 3.994460 21 6 0 2.493528 7.835869 6.495139 22 6 0 2.160696 7.110815 7.621918 23 6 0 1.773948 5.495167 9.386059 24 6 0 1.637724 6.843127 9.764810 25 6 0 1.283022 7.313431 11.110693 26 6 0 1.204720 6.432259 12.198352 27 6 0 0.867172 6.898787 13.459952 28 6 0 0.604312 8.262997 13.646520 29 6 0 0.682322 9.154097 12.566045 30 6 0 1.020223 8.677101 11.309783 31 6 0 0.256847 8.748324 14.945764 32 1 0 5.096242 8.049255 0.530116 33 1 0 4.570226 5.088880 3.412736 34 1 0 1.273165 6.296710 3.121390 35 1 0 0.015197 9.983982 1.376167 36 1 0 2.489344 8.913800 6.616445 37 1 0 1.638017 4.616492 10.003220 38 1 0 1.415386 5.375366 12.073906 39 1 0 0.809104 6.215325 14.300385 40 1 0 0.477426 10.208770 12.717390 41 1 0 1.083152 9.355878 10.466192 42 1 0 4.660318 8.537848 5.077463 43 1 0 4.934268 6.835927 5.538366 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.207361 0.000000 3 F 5.661034 5.447617 0.000000 4 O 2.787487 4.942679 4.243253 0.000000 5 H 2.819495 4.496552 4.577170 0.967132 0.000000 6 N 6.787498 5.089926 5.482501 4.137886 4.676801 7 N 6.465356 5.141425 3.517904 4.007004 4.646066 8 N 5.272668 5.257683 3.659438 2.862382 3.632783 9 N 2.609949 7.794470 4.733944 4.200101 4.264083 10 N 9.342025 14.878361 11.574412 11.708005 11.642947 11 C 7.212523 5.012507 4.716627 4.565135 5.118697 12 C 5.526368 5.216619 4.891478 2.987599 3.667554 13 C 4.214878 5.748455 2.999636 2.346370 3.198515 14 C 3.324672 4.905660 2.853064 1.410677 1.953394 15 C 4.577562 3.622224 2.366750 2.465423 2.543477 16 C 5.121688 2.352033 3.636831 2.781116 2.520620 17 C 6.434156 1.350901 4.097966 4.169128 3.856486 18 C 7.171079 2.377659 3.631607 5.060812 4.858992 19 C 6.805643 3.633775 2.374496 4.895085 4.875746 20 C 5.595796 4.076401 1.376691 3.769234 3.898579 21 C 2.816617 5.871378 2.861195 2.397735 2.692662 22 C 1.777366 6.776145 4.173525 2.859504 2.989747 23 C 1.683067 8.576784 6.590267 4.421173 4.385509 24 C 2.564198 8.723032 6.052663 4.889926 4.886221 25 C 3.991115 9.975222 7.058429 6.347958 6.319735 26 C 4.673732 11.086464 8.404173 7.289496 7.242985 27 C 6.053418 12.278469 9.422531 8.631531 8.574722 28 C 6.758823 12.467582 9.284507 9.123299 9.070546 29 C 6.316215 11.498492 8.091221 8.399379 8.361350 30 C 5.008783 10.221157 6.887546 7.015464 6.991316 31 C 8.182589 13.788935 10.530053 10.548191 10.487901 32 H 8.253765 5.244730 5.269725 5.581595 6.071239 33 H 4.967539 5.617708 5.502508 2.661323 3.334053 34 H 4.822624 2.565590 4.532883 2.427380 2.017499 35 H 8.186435 2.591497 4.546169 6.104925 5.844145 36 H 3.766099 6.152292 2.190059 3.379474 3.649434 37 H 2.418022 9.362091 7.659717 5.197320 5.119346 38 H 4.381109 11.132400 8.780019 7.129217 7.081818 39 H 6.739550 13.155774 10.444682 9.414502 9.349494 40 H 7.154556 11.841647 8.235378 9.035789 9.001084 41 H 4.966003 9.513634 5.958293 6.589528 6.582788 42 H 4.856182 6.198253 2.365043 3.300624 4.069878 43 H 3.842400 6.622583 3.921700 2.497067 3.445943 6 7 8 9 10 6 N 0.000000 7 N 2.262819 0.000000 8 N 2.188323 1.351526 0.000000 9 N 7.949155 6.870278 5.999167 0.000000 10 N 15.508416 14.278557 13.485797 7.598353 0.000000 11 C 1.359385 1.320306 2.080313 7.936069 15.439376 12 C 1.320684 2.207566 1.346134 6.759354 14.284812 13 C 3.587507 2.428287 1.438896 4.643675 12.066164 14 C 4.254695 3.352188 2.457249 3.772966 11.363057 15 C 4.242160 3.172467 2.844038 4.692918 12.122333 16 C 4.075129 3.662978 3.396944 5.668106 13.044106 17 C 4.672484 4.212006 4.343856 6.745109 13.906753 18 C 5.386711 4.399373 4.829540 6.996210 13.906936 19 C 5.487036 3.975979 4.440411 6.256276 13.078212 20 C 4.932641 3.318227 3.465532 5.101591 12.197732 21 C 5.696809 4.550097 3.747869 2.375001 9.921910 22 C 6.679399 5.785072 4.819913 1.343110 8.896317 23 C 8.419980 7.914907 6.774509 2.307058 7.766905 24 C 8.817999 7.954698 6.962573 1.336544 6.853179 25 C 10.239024 9.256520 8.323285 2.434499 5.384290 26 C 11.229438 10.405863 9.388068 3.711015 4.830676 27 C 12.549921 11.627390 10.658039 4.853778 3.507124 28 C 12.959083 11.820263 10.973099 5.054465 2.592742 29 C 12.119250 10.828946 10.084795 4.215254 3.508543 30 C 10.749476 9.510969 8.736215 2.830809 4.830325 31 C 14.363051 13.169603 12.354706 6.452552 1.162949 32 H 2.151649 2.099265 3.122607 8.870511 16.334728 33 H 2.152577 3.232410 2.130846 6.566297 14.002219 34 H 3.912061 4.066716 3.541906 5.860269 13.255600 35 H 6.165909 5.272623 5.822459 7.953669 14.650385 36 H 6.196150 4.694656 4.159821 2.551374 9.719789 37 H 9.151760 8.819533 7.624288 3.342694 7.697510 38 H 11.071437 10.454690 9.345802 4.067815 5.631031 39 H 13.346489 12.524677 11.505251 5.817396 3.488251 40 H 12.623316 11.187068 10.552090 4.857573 3.489867 41 H 10.159564 8.781046 8.115534 2.472540 5.650146 42 H 4.212848 2.499040 2.051654 4.719755 11.902948 43 H 4.004817 3.239807 2.080923 4.561238 11.807732 11 12 13 14 15 11 C 0.000000 12 C 2.088856 0.000000 13 C 3.460898 2.511807 0.000000 14 C 4.247668 3.193940 1.550248 0.000000 15 C 3.962121 3.580264 2.535393 1.559728 0.000000 16 C 4.014026 3.662462 3.533393 2.554976 1.397043 17 C 4.391569 4.606417 4.662814 3.826178 2.396234 18 C 4.762561 5.381576 5.048045 4.356639 2.797957 19 C 4.689320 5.305332 4.401065 3.862338 2.430946 20 C 4.270840 4.462804 3.142026 2.585250 1.395351 21 C 5.595938 4.598770 2.494844 1.476778 2.449900 22 C 6.763336 5.479464 3.539826 2.560196 3.654659 23 C 8.766669 7.145082 5.571956 4.717764 5.890737 24 C 8.954076 7.571535 5.631923 4.780109 5.810667 25 C 10.312274 8.996865 6.951624 6.149593 7.090296 26 C 11.412676 9.953023 8.040945 7.276328 8.304444 27 C 12.677730 11.279251 9.282574 8.538945 9.504092 28 C 12.944222 11.727421 9.566251 8.826819 9.651594 29 C 11.992605 10.936128 8.678055 7.931681 8.636395 30 C 10.651366 9.565464 7.339428 6.557799 7.301607 31 C 14.315967 13.136032 10.939556 10.221994 11.007239 32 H 1.081548 3.132860 4.448686 5.201233 4.707554 33 H 3.149177 1.079616 2.838420 3.303300 3.989422 34 H 4.211626 3.436133 3.765073 2.778237 2.177778 35 H 5.501220 6.310428 6.117792 5.444260 3.884936 36 H 5.862206 5.208494 2.918227 2.197173 2.685746 37 H 9.604735 7.872015 6.481871 5.666773 6.857032 38 H 11.380921 9.776881 8.059236 7.315657 8.442516 39 H 13.542612 12.059052 10.148572 9.424261 10.439967 40 H 12.389753 11.487122 9.154047 8.433357 9.007174 41 H 9.953849 9.033329 6.735850 5.953820 6.557696 42 H 3.750794 3.336936 1.087630 2.183743 2.840482 43 H 4.126497 2.786292 1.092393 2.158699 3.472496 16 17 18 19 20 16 C 0.000000 17 C 1.388487 0.000000 18 C 2.435292 1.397619 0.000000 19 C 2.807653 2.400337 1.386069 0.000000 20 C 2.397505 2.725629 2.371447 1.370145 0.000000 21 C 3.585057 4.729595 5.032345 4.314186 3.018054 22 C 4.566077 5.761786 6.185737 5.565402 4.331587 23 C 6.535684 7.769101 8.370690 7.895591 6.710160 24 C 6.649119 7.779034 8.153812 7.508835 6.359317 25 C 7.964913 9.015756 9.275804 8.562870 7.481723 26 C 9.102213 10.198353 10.550060 9.895088 8.795547 27 C 10.334090 11.373272 11.637803 10.934688 9.886488 28 C 10.560368 11.496341 11.595554 10.804536 9.841162 29 C 9.605408 10.468812 10.455579 9.604517 8.692672 30 C 8.270838 9.184939 9.237211 8.410581 7.436523 31 C 11.924373 12.816864 12.857023 12.042553 11.127830 32 H 4.659937 4.742732 4.939757 4.951692 4.802940 33 H 4.002983 5.103787 6.036513 6.010551 5.073320 34 H 1.083593 2.135026 3.403801 3.889805 3.398112 35 H 3.400196 2.139580 1.090771 2.178584 3.379927 36 H 3.976833 4.902653 4.897761 3.944064 2.711148 37 H 7.400764 8.643600 9.323199 8.915048 7.741880 38 H 9.150813 10.316256 10.801149 10.230221 9.086208 39 H 11.225595 12.293821 12.617271 11.950071 10.885600 40 H 10.014373 10.777405 10.627385 9.717496 8.901149 41 H 7.585228 8.422153 8.362899 7.474970 6.550956 42 H 4.046473 4.992876 5.079382 4.178133 2.941655 43 H 4.386144 5.611490 6.094754 5.468278 4.176148 21 22 23 24 25 21 C 0.000000 22 C 1.380619 0.000000 23 C 3.788680 2.423239 0.000000 24 C 3.522596 2.221968 1.406771 0.000000 25 C 4.800167 3.603181 2.553714 1.469149 0.000000 26 C 6.013134 4.724201 3.018468 2.505680 1.401998 27 C 7.213305 5.983377 4.403293 3.775039 2.421545 28 C 7.409037 6.328166 5.213488 4.260475 2.791548 29 C 6.471019 5.550223 4.969076 3.755035 2.422177 30 C 5.104810 4.165846 3.793878 2.476228 1.402959 31 C 8.789105 7.742402 6.617774 5.690244 4.221341 32 H 6.511617 7.732513 9.797384 9.934570 11.270790 33 H 4.621670 5.254642 6.607937 7.212891 8.660998 34 H 3.903906 4.658887 6.335561 6.675815 8.053743 35 H 6.079506 7.201920 9.348851 9.103125 10.173505 36 H 1.084743 2.090392 4.457533 3.863307 4.920839 37 H 4.837656 3.487899 1.082328 2.239362 2.937005 38 H 6.191857 4.836059 2.714302 2.745119 2.168270 39 H 8.147718 6.872454 5.059659 4.653191 3.406548 40 H 6.957854 6.196335 5.915808 4.625103 3.407851 41 H 4.479827 3.780384 4.068043 2.667097 2.151028 42 H 2.682827 3.841716 6.012740 5.829183 7.021765 43 H 2.805800 3.479864 5.156550 5.360045 6.679105 26 27 28 29 30 26 C 0.000000 27 C 1.386802 0.000000 28 C 2.410245 1.401775 0.000000 29 C 2.795800 2.433036 1.402702 0.000000 30 C 2.421345 2.794468 2.409317 1.385604 0.000000 31 C 3.716301 2.449678 1.429793 2.451274 3.715935 32 H 12.405900 13.652446 13.865900 12.867282 11.541635 33 H 9.503596 10.859784 11.425140 10.743595 9.372363 34 H 9.078232 10.364033 10.728095 9.885103 8.531120 35 H 11.452047 12.500485 12.404451 11.240423 10.069495 36 H 6.242274 7.316099 7.307451 6.222604 4.923592 37 H 2.881555 4.213320 5.257298 5.298234 4.310141 38 H 1.084846 2.131308 3.386646 3.880515 3.411963 39 H 2.149911 1.084814 2.159269 3.414732 3.879255 40 H 3.880772 3.414570 2.159957 1.084999 2.149884 41 H 3.400398 3.878988 3.396787 2.147269 1.084594 42 H 8.190343 9.345619 9.484485 8.501945 7.218828 43 H 7.643814 8.904872 9.302001 8.534708 7.212414 31 32 33 34 35 31 C 0.000000 32 H 15.222331 0.000000 33 H 12.845524 4.165335 0.000000 34 H 12.118545 4.939841 3.523400 0.000000 35 H 13.627883 5.502362 6.989844 4.268988 0.000000 36 H 8.624904 6.677332 5.405907 4.532512 5.892980 37 H 6.588506 10.652835 7.228795 7.093365 10.289292 38 H 4.578933 12.407960 9.222307 9.000924 11.732070 39 H 2.671627 14.538335 11.573928 11.188919 13.485862 40 H 2.673426 13.210853 11.381602 10.393298 11.352864 41 H 4.595483 10.795266 8.950877 7.958689 9.174072 42 H 10.808247 4.594249 3.830772 4.507963 6.112941 43 H 10.678702 5.155674 2.775428 4.419978 7.171569 36 37 38 39 40 36 H 0.000000 37 H 5.537314 0.000000 38 H 6.592251 2.216572 0.000000 39 H 8.315522 4.659291 2.455671 0.000000 40 H 6.553342 6.323549 4.965444 4.308537 0.000000 41 H 4.122300 4.794163 4.305764 4.963791 2.482383 42 H 2.687551 6.983868 8.335531 10.261006 8.868881 43 H 3.384888 5.977130 7.564989 9.704386 9.098236 41 42 43 41 H 0.000000 42 H 6.519485 0.000000 43 H 6.742753 1.784381 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3401752 0.0577694 0.0549409 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.1073162788 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2815.0625541636 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.00D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-19779.chk" B after Tr= -0.000080 0.000046 -0.000024 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= 36582192. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 128. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 2866 2722. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2671. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3196 1060. Error on total polarization charges = 0.01016 SCF Done: E(RAPFD) = -1753.59186300 A.U. after 5 cycles NFock= 5 Conv=0.74D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000595 -0.000000123 -0.000000210 2 9 0.000000045 0.000001378 -0.000000045 3 9 0.000000743 0.000000021 0.000000286 4 8 -0.000000369 0.000000098 -0.000000180 5 1 -0.000000478 0.000000391 -0.000000267 6 7 -0.000000237 0.000000047 -0.000000241 7 7 0.000000276 -0.000000119 0.000000122 8 7 0.000000001 -0.000000197 -0.000000030 9 7 0.000000071 -0.000000198 -0.000000031 10 7 0.000000272 -0.000000706 0.000000178 11 6 0.000000052 0.000000050 0.000000039 12 6 -0.000000345 -0.000000055 -0.000000123 13 6 -0.000000056 -0.000000326 0.000000069 14 6 -0.000000137 0.000000245 -0.000000074 15 6 0.000000230 0.000000246 0.000000089 16 6 0.000000091 0.000000824 -0.000000028 17 6 0.000000188 0.000001153 -0.000000039 18 6 0.000000629 0.000000955 0.000000209 19 6 0.000000709 0.000000815 0.000000295 20 6 0.000000471 0.000000494 0.000000471 21 6 0.000000091 -0.000000099 -0.000000016 22 6 -0.000000186 -0.000000065 -0.000000062 23 6 -0.000000596 -0.000000259 -0.000000416 24 6 -0.000000266 -0.000000311 0.000000050 25 6 -0.000000152 -0.000000334 -0.000000095 26 6 -0.000000383 -0.000000479 -0.000000195 27 6 -0.000000336 -0.000000527 -0.000000112 28 6 0.000000088 -0.000000558 0.000000064 29 6 0.000000322 -0.000000412 0.000000249 30 6 0.000000210 -0.000000347 0.000000113 31 6 0.000000129 -0.000000637 0.000000128 32 1 0.000000232 0.000000120 0.000000105 33 1 -0.000000585 -0.000000128 -0.000000304 34 1 -0.000000292 0.000000765 -0.000000216 35 1 0.000000703 0.000001343 0.000000315 36 1 0.000000340 -0.000000039 0.000000198 37 1 -0.000000818 -0.000000260 -0.000000450 38 1 -0.000000705 -0.000000566 -0.000000328 39 1 -0.000000502 -0.000000699 -0.000000223 40 1 0.000000585 -0.000000373 0.000000335 41 1 0.000000410 -0.000000211 0.000000231 42 1 0.000000284 -0.000000389 0.000000187 43 1 -0.000000134 -0.000000527 -0.000000049 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001378 RMS 0.000000406 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000114 RMS 0.000000033 Search for a local minimum. Step number 48 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 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= 1.59D-11 DEPred=-7.72D-12 R=-2.06D+00 Trust test=-2.06D+00 RLast= 1.86D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 ITU= 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00035 0.00318 0.00545 0.00664 0.01062 Eigenvalues --- 0.01186 0.01430 0.01562 0.01593 0.01795 Eigenvalues --- 0.01829 0.01852 0.01917 0.02017 0.02058 Eigenvalues --- 0.02066 0.02098 0.02124 0.02129 0.02164 Eigenvalues --- 0.02167 0.02182 0.02195 0.02202 0.02262 Eigenvalues --- 0.02313 0.02343 0.02422 0.02454 0.02484 Eigenvalues --- 0.02592 0.03892 0.04591 0.05426 0.05517 Eigenvalues --- 0.05703 0.06521 0.06578 0.07243 0.07387 Eigenvalues --- 0.07766 0.08454 0.09218 0.11762 0.12821 Eigenvalues --- 0.15193 0.15586 0.15803 0.15863 0.15964 Eigenvalues --- 0.16000 0.16004 0.16006 0.16015 0.16088 Eigenvalues --- 0.16152 0.16669 0.18865 0.21127 0.22009 Eigenvalues --- 0.22974 0.23063 0.23434 0.23754 0.23898 Eigenvalues --- 0.24106 0.24697 0.24840 0.24900 0.25004 Eigenvalues --- 0.25029 0.25588 0.25726 0.25887 0.26293 Eigenvalues --- 0.27224 0.29989 0.32744 0.34053 0.34377 Eigenvalues --- 0.34741 0.34915 0.35050 0.35279 0.35289 Eigenvalues --- 0.35314 0.35387 0.35412 0.35600 0.35742 Eigenvalues --- 0.35909 0.36222 0.36329 0.37766 0.39990 Eigenvalues --- 0.40867 0.41195 0.41583 0.41748 0.42343 Eigenvalues --- 0.43583 0.43905 0.44552 0.44747 0.45431 Eigenvalues --- 0.45925 0.46358 0.46597 0.46944 0.48174 Eigenvalues --- 0.48884 0.51491 0.52124 0.52386 0.53189 Eigenvalues --- 0.53514 0.53971 0.55392 0.56379 0.58133 Eigenvalues --- 0.59903 0.67287 1.26283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 48 47 46 45 44 43 42 41 40 39 RFO step: Lambda=-1.99623304D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.30102 0.69898 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003993 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35873 -0.00000 -0.00000 -0.00000 -0.00000 3.35873 R2 3.18054 -0.00000 -0.00000 -0.00000 -0.00000 3.18053 R3 2.55283 -0.00000 -0.00000 -0.00000 -0.00000 2.55283 R4 2.60157 -0.00000 -0.00000 -0.00000 -0.00000 2.60157 R5 1.82761 0.00000 -0.00000 0.00000 0.00000 1.82761 R6 2.66579 0.00000 0.00000 0.00000 0.00000 2.66579 R7 2.56887 -0.00000 0.00000 -0.00000 0.00000 2.56887 R8 2.49573 0.00000 0.00000 0.00000 0.00000 2.49573 R9 2.55401 0.00000 0.00000 -0.00000 0.00000 2.55401 R10 2.49502 0.00000 -0.00000 0.00000 -0.00000 2.49502 R11 2.54382 -0.00000 -0.00000 -0.00000 -0.00000 2.54382 R12 2.71912 0.00000 0.00000 0.00000 0.00000 2.71912 R13 2.53811 0.00000 -0.00000 -0.00000 -0.00000 2.53811 R14 2.52570 0.00000 0.00000 0.00000 0.00000 2.52570 R15 2.19766 -0.00000 -0.00000 -0.00000 -0.00000 2.19766 R16 2.04383 0.00000 0.00000 0.00000 0.00000 2.04383 R17 2.04018 -0.00000 -0.00000 0.00000 0.00000 2.04018 R18 2.92954 0.00000 0.00000 0.00000 0.00000 2.92954 R19 2.05532 0.00000 0.00000 0.00000 0.00000 2.05532 R20 2.06432 0.00000 0.00000 0.00000 0.00000 2.06432 R21 2.94746 -0.00000 -0.00000 -0.00000 -0.00000 2.94746 R22 2.79071 -0.00000 -0.00000 -0.00000 -0.00000 2.79071 R23 2.64003 -0.00000 -0.00000 -0.00000 -0.00000 2.64003 R24 2.63683 0.00000 0.00000 0.00000 0.00000 2.63683 R25 2.62386 0.00000 0.00000 0.00000 0.00000 2.62386 R26 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 R27 2.64112 -0.00000 -0.00000 -0.00000 -0.00000 2.64112 R28 2.61929 0.00000 0.00000 0.00000 0.00000 2.61929 R29 2.06126 0.00000 0.00000 0.00000 0.00000 2.06126 R30 2.58920 0.00000 0.00000 -0.00000 0.00000 2.58920 R31 2.60899 0.00000 0.00000 -0.00000 0.00000 2.60899 R32 2.04987 0.00000 0.00000 0.00000 0.00000 2.04987 R33 2.65841 -0.00000 0.00000 0.00000 0.00000 2.65841 R34 2.04530 -0.00000 -0.00000 0.00000 -0.00000 2.04530 R35 2.77629 -0.00000 0.00000 -0.00000 0.00000 2.77629 R36 2.64939 0.00000 0.00000 0.00000 0.00000 2.64939 R37 2.65121 -0.00000 0.00000 -0.00000 0.00000 2.65121 R38 2.62068 0.00000 -0.00000 -0.00000 -0.00000 2.62068 R39 2.05006 0.00000 -0.00000 0.00000 -0.00000 2.05006 R40 2.64897 -0.00000 -0.00000 -0.00000 -0.00000 2.64897 R41 2.05000 0.00000 -0.00000 -0.00000 -0.00000 2.05000 R42 2.65072 -0.00000 -0.00000 -0.00000 -0.00000 2.65072 R43 2.70192 -0.00000 0.00000 -0.00000 0.00000 2.70192 R44 2.61841 0.00000 -0.00000 0.00000 -0.00000 2.61841 R45 2.05035 0.00000 -0.00000 -0.00000 -0.00000 2.05035 R46 2.04959 0.00000 -0.00000 0.00000 -0.00000 2.04959 A1 1.55080 0.00000 0.00000 0.00000 0.00000 1.55080 A2 1.90320 -0.00000 -0.00000 -0.00000 -0.00000 1.90320 A3 1.78726 -0.00000 -0.00000 -0.00000 -0.00000 1.78726 A4 1.78478 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000244 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-2.095902D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.179892 5.338938 7.760169 2 9 0 -0.061041 7.397884 1.226794 3 9 0 2.934719 10.140174 4.857468 4 8 0 2.661475 5.911315 5.074923 5 1 0 1.713625 5.731439 5.007336 6 7 0 4.870033 6.188630 1.586734 7 7 0 4.825230 8.208538 2.605712 8 7 0 4.671881 7.215132 3.509177 9 7 0 1.846646 7.719291 8.777372 10 7 0 -0.025813 9.143478 16.002366 11 6 0 4.943380 7.541228 1.472598 12 6 0 4.690183 6.022823 2.884566 13 6 0 4.371247 7.507037 4.885706 14 6 0 2.860151 7.304907 5.166781 15 6 0 2.030702 8.087293 4.102526 16 6 0 1.298413 7.379712 3.146069 17 6 0 0.639462 8.090047 2.151531 18 6 0 0.644378 9.487201 2.115839 19 6 0 1.402442 10.183581 3.044053 20 6 0 2.091601 9.477119 3.994458 21 6 0 2.493524 7.835870 6.495139 22 6 0 2.160699 7.110815 7.621918 23 6 0 1.773958 5.495166 9.386060 24 6 0 1.637725 6.843126 9.764811 25 6 0 1.283022 7.313429 11.110693 26 6 0 1.204651 6.432247 12.198339 27 6 0 0.867105 6.898776 13.459939 28 6 0 0.604316 8.262999 13.646521 29 6 0 0.682393 9.154108 12.566059 30 6 0 1.020292 8.677111 11.309796 31 6 0 0.256853 8.748327 14.945765 32 1 0 5.096234 8.049270 0.530114 33 1 0 4.570254 5.088897 3.412743 34 1 0 1.273179 6.296694 3.121390 35 1 0 0.015171 9.983950 1.376163 36 1 0 2.489332 8.913801 6.616444 37 1 0 1.638038 4.616490 10.003222 38 1 0 1.415257 5.375343 12.073883 39 1 0 0.808981 6.215306 14.300361 40 1 0 0.477553 10.208791 12.717415 41 1 0 1.083274 9.355896 10.466216 42 1 0 4.660307 8.537869 5.077461 43 1 0 4.934274 6.835952 5.538368 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.207359 0.000000 3 F 5.661033 5.447616 0.000000 4 O 2.787486 4.942679 4.243253 0.000000 5 H 2.819495 4.496551 4.577169 0.967132 0.000000 6 N 6.787498 5.089926 5.482503 4.137886 4.676800 7 N 6.465357 5.141422 3.517905 4.007004 4.646064 8 N 5.272669 5.257682 3.659439 2.862382 3.632782 9 N 2.609949 7.794472 4.733944 4.200101 4.264085 10 N 9.342027 14.878369 11.574408 11.708006 11.642952 11 C 7.212523 5.012504 4.716628 4.565135 5.118694 12 C 5.526369 5.216620 4.891480 2.987600 3.667554 13 C 4.214881 5.748454 2.999636 2.346370 3.198515 14 C 3.324672 4.905660 2.853064 1.410677 1.953394 15 C 4.577561 3.622224 2.366750 2.465423 2.543476 16 C 5.121687 2.352033 3.636831 2.781116 2.520619 17 C 6.434154 1.350900 4.097965 4.169128 3.856485 18 C 7.171077 2.377659 3.631606 5.060812 4.858991 19 C 6.805640 3.633775 2.374496 4.895085 4.875745 20 C 5.595794 4.076401 1.376691 3.769234 3.898578 21 C 2.816617 5.871379 2.861195 2.397735 2.692663 22 C 1.777366 6.776145 4.173525 2.859504 2.989748 23 C 1.683066 8.576781 6.590266 4.421173 4.385509 24 C 2.564198 8.723032 6.052664 4.889926 4.886223 25 C 3.991116 9.975224 7.058429 6.347958 6.319737 26 C 4.673733 11.086443 8.404180 7.289497 7.242977 27 C 6.053419 12.278452 9.422537 8.631531 8.574717 28 C 6.758825 12.467587 9.284504 9.123300 9.070550 29 C 6.316217 11.498519 8.091209 8.399380 8.361363 30 C 5.008785 10.221186 6.887534 7.015465 6.991330 31 C 8.182591 13.788941 10.530049 10.548192 10.487906 32 H 8.253765 5.244726 5.269727 5.581594 6.071236 33 H 4.967541 5.617711 5.502509 2.661325 3.334054 34 H 4.822624 2.565590 4.532883 2.427381 2.017498 35 H 8.186432 2.591497 4.546169 6.104925 5.844143 36 H 3.766099 6.152294 2.190059 3.379474 3.649435 37 H 2.418021 9.362088 7.659716 5.197319 5.119345 38 H 4.381110 11.132361 8.780036 7.129219 7.081802 39 H 6.739550 13.155744 10.444692 9.414502 9.349483 40 H 7.154559 11.841691 8.235359 9.035789 9.001104 41 H 4.966006 9.513684 5.958272 6.589530 6.582812 42 H 4.856185 6.198252 2.365043 3.300624 4.069877 43 H 3.842404 6.622583 3.921700 2.497068 3.445943 6 7 8 9 10 6 N 0.000000 7 N 2.262819 0.000000 8 N 2.188323 1.351526 0.000000 9 N 7.949155 6.870278 5.999167 0.000000 10 N 15.508413 14.278553 13.485793 7.598352 0.000000 11 C 1.359385 1.320306 2.080313 7.936069 15.439373 12 C 1.320684 2.207566 1.346134 6.759354 14.284810 13 C 3.587507 2.428288 1.438896 4.643675 12.066159 14 C 4.254696 3.352187 2.457250 3.772966 11.363056 15 C 4.242162 3.172467 2.844039 4.692918 12.122334 16 C 4.075129 3.662975 3.396944 5.668107 13.044110 17 C 4.672485 4.212004 4.343856 6.745110 13.906759 18 C 5.386714 4.399373 4.829541 6.996211 13.906938 19 C 5.487039 3.975980 4.440413 6.256276 13.078211 20 C 4.932644 3.318229 3.465534 5.101591 12.197730 21 C 5.696809 4.550097 3.747869 2.375001 9.921909 22 C 6.679399 5.785072 4.819913 1.343110 8.896317 23 C 8.419980 7.914909 6.774511 2.307058 7.766908 24 C 8.818000 7.954699 6.962575 1.336544 6.853180 25 C 10.239025 9.256521 8.323286 2.434499 5.384291 26 C 11.229450 10.405879 9.388085 3.711019 4.830676 27 C 12.549930 11.627402 10.658052 4.853780 3.507125 28 C 12.959082 11.820261 10.973097 5.054465 2.592742 29 C 12.119239 10.828930 10.084778 4.215250 3.508544 30 C 10.749464 9.510952 8.736198 2.830805 4.830326 31 C 14.363049 13.169600 12.354703 6.452552 1.162949 32 H 2.151649 2.099265 3.122608 8.870511 16.334725 33 H 2.152577 3.232410 2.130846 6.566297 14.002217 34 H 3.912060 4.066712 3.541905 5.860271 13.255607 35 H 6.165913 5.272622 5.822461 7.953670 14.650388 36 H 6.196150 4.694656 4.159820 2.551374 9.719786 37 H 9.151759 8.819533 7.624288 3.342693 7.697516 38 H 11.071459 10.454721 9.345834 4.067822 5.631030 39 H 13.346504 12.524698 11.505273 5.817399 3.488251 40 H 12.623297 11.187039 10.552063 4.857568 3.489867 41 H 10.159544 8.781014 8.115502 2.472531 5.650146 42 H 4.212848 2.499041 2.051654 4.719756 11.902942 43 H 4.004817 3.239808 2.080923 4.561237 11.807727 11 12 13 14 15 11 C 0.000000 12 C 2.088856 0.000000 13 C 3.460898 2.511807 0.000000 14 C 4.247667 3.193941 1.550248 0.000000 15 C 3.962121 3.580266 2.535393 1.559728 0.000000 16 C 4.014023 3.662463 3.533392 2.554975 1.397043 17 C 4.391568 4.606419 4.662814 3.826178 2.396234 18 C 4.762561 5.381579 5.048045 4.356639 2.797957 19 C 4.689322 5.305336 4.401065 3.862338 2.430946 20 C 4.270842 4.462807 3.142027 2.585250 1.395351 21 C 5.595938 4.598770 2.494844 1.476778 2.449901 22 C 6.763336 5.479464 3.539827 2.560197 3.654659 23 C 8.766669 7.145083 5.571958 4.717764 5.890736 24 C 8.954077 7.571536 5.631925 4.780109 5.810667 25 C 10.312274 8.996865 6.951624 6.149594 7.090296 26 C 11.412688 9.953036 8.040964 7.276333 8.304440 27 C 12.677741 11.279261 9.282589 8.538949 9.504089 28 C 12.944220 11.727420 9.566249 8.826819 9.651595 29 C 11.992592 10.936116 8.678035 7.931676 8.636400 30 C 10.651353 9.565451 7.339407 6.557794 7.301613 31 C 14.315965 13.136031 10.939552 10.221993 11.007240 32 H 1.081548 3.132860 4.448686 5.201233 4.707554 33 H 3.149177 1.079616 2.838420 3.303302 3.989424 34 H 4.211622 3.436133 3.765072 2.778237 2.177778 35 H 5.501221 6.310431 6.117792 5.444260 3.884936 36 H 5.862206 5.208494 2.918226 2.197173 2.685747 37 H 9.604734 7.872015 6.481871 5.666772 6.857030 38 H 11.380947 9.776907 8.059273 7.315668 8.442510 39 H 13.542630 12.059070 10.148598 9.424268 10.439961 40 H 12.389730 11.487101 9.154014 8.433350 9.007182 41 H 9.953824 9.033305 6.735810 5.953811 6.557707 42 H 3.750795 3.336936 1.087630 2.183743 2.840482 43 H 4.126497 2.786292 1.092393 2.158699 3.472496 16 17 18 19 20 16 C 0.000000 17 C 1.388488 0.000000 18 C 2.435292 1.397618 0.000000 19 C 2.807653 2.400337 1.386069 0.000000 20 C 2.397505 2.725629 2.371448 1.370145 0.000000 21 C 3.585058 4.729596 5.032345 4.314186 3.018054 22 C 4.566078 5.761787 6.185737 5.565402 4.331586 23 C 6.535682 7.769099 8.370687 7.895588 6.710158 24 C 6.649120 7.779034 8.153811 7.508834 6.359316 25 C 7.964915 9.015758 9.275804 8.562868 7.481722 26 C 9.102201 10.198337 10.550045 9.895079 8.795544 27 C 10.334081 11.373259 11.637790 10.934679 9.886485 28 C 10.560372 11.496344 11.595555 10.804535 9.841160 29 C 9.605424 10.468832 10.455596 9.604524 8.692672 30 C 8.270855 9.184960 9.237229 8.410589 7.436525 31 C 11.924377 12.816869 12.857025 12.042552 11.127828 32 H 4.659933 4.742729 4.939756 4.951694 4.802942 33 H 4.002986 5.103791 6.036517 6.010555 5.073323 34 H 1.083593 2.135026 3.403800 3.889805 3.398112 35 H 3.400196 2.139580 1.090771 2.178584 3.379927 36 H 3.976835 4.902656 4.897763 3.944065 2.711149 37 H 7.400762 8.643598 9.323196 8.915045 7.741878 38 H 9.150792 10.316227 10.801123 10.230207 9.086205 39 H 11.225579 12.293798 12.617249 11.950058 10.885596 40 H 10.014397 10.777438 10.627414 9.717509 8.901150 41 H 7.585258 8.422193 8.362934 7.474988 6.550960 42 H 4.046472 4.992875 5.079382 4.178134 2.941655 43 H 4.386144 5.611490 6.094754 5.468278 4.176148 21 22 23 24 25 21 C 0.000000 22 C 1.380619 0.000000 23 C 3.788680 2.423239 0.000000 24 C 3.522597 2.221969 1.406771 0.000000 25 C 4.800167 3.603182 2.553715 1.469149 0.000000 26 C 6.013139 4.724205 3.018467 2.505681 1.401998 27 C 7.213309 5.983379 4.403293 3.775040 2.421545 28 C 7.409036 6.328166 5.213491 4.260475 2.791549 29 C 6.471013 5.550221 4.969081 3.755035 2.422177 30 C 5.104804 4.165844 3.793882 2.476228 1.402959 31 C 8.789104 7.742403 6.617777 5.690245 4.221342 32 H 6.511617 7.732513 9.797385 9.934570 11.270790 33 H 4.621670 5.254643 6.607938 7.212892 8.660998 34 H 3.903907 4.658889 6.335560 6.675817 8.053746 35 H 6.079506 7.201920 9.348848 9.103124 10.173505 36 H 1.084743 2.090392 4.457533 3.863307 4.920838 37 H 4.837655 3.487899 1.082328 2.239363 2.937007 38 H 6.191869 4.836066 2.714298 2.745121 2.168271 39 H 8.147724 6.872458 5.059658 4.653192 3.406549 40 H 6.957845 6.196331 5.915813 4.625102 3.407851 41 H 4.479815 3.780379 4.068048 2.667096 2.151028 42 H 2.682826 3.841716 6.012743 5.829185 7.021766 43 H 2.805799 3.479864 5.156553 5.360047 6.679105 26 27 28 29 30 26 C 0.000000 27 C 1.386802 0.000000 28 C 2.410246 1.401775 0.000000 29 C 2.795800 2.433036 1.402701 0.000000 30 C 2.421344 2.794468 2.409317 1.385604 0.000000 31 C 3.716301 2.449678 1.429793 2.451274 3.715935 32 H 12.405912 13.652456 13.865899 12.867269 11.541622 33 H 9.503609 10.859794 11.425139 10.743584 9.372351 34 H 9.078220 10.364024 10.728100 9.885121 8.531140 35 H 11.452028 12.500469 12.404452 11.240444 10.069517 36 H 6.242281 7.316103 7.307449 6.222595 4.923582 37 H 2.881552 4.213320 5.257303 5.298242 4.310149 38 H 1.084846 2.131307 3.386646 3.880514 3.411963 39 H 2.149911 1.084814 2.159269 3.414732 3.879254 40 H 3.880772 3.414570 2.159957 1.084999 2.149884 41 H 3.400398 3.878987 3.396787 2.147268 1.084594 42 H 8.190366 9.345637 9.484482 8.501920 7.218801 43 H 7.643840 8.904892 9.301997 8.534681 7.212386 31 32 33 34 35 31 C 0.000000 32 H 15.222328 0.000000 33 H 12.845523 4.165335 0.000000 34 H 12.118551 4.939837 3.523402 0.000000 35 H 13.627885 5.502362 6.989848 4.268988 0.000000 36 H 8.624902 6.677332 5.405907 4.532514 5.892981 37 H 6.588511 10.652834 7.228795 7.093364 10.289288 38 H 4.578933 12.407985 9.222332 9.000901 11.732037 39 H 2.671627 14.538352 11.573945 11.188901 13.485834 40 H 2.673426 13.210830 11.381583 10.393326 11.352900 41 H 4.595483 10.795242 8.950855 7.958723 9.174114 42 H 10.808242 4.594250 3.830771 4.507962 6.112940 43 H 10.678697 5.155674 2.775427 4.419978 7.171570 36 37 38 39 40 36 H 0.000000 37 H 5.537314 0.000000 38 H 6.592265 2.216558 0.000000 39 H 8.315530 4.659287 2.455669 0.000000 40 H 6.553327 6.323559 4.965444 4.308537 0.000000 41 H 4.122280 4.794173 4.305764 4.963790 2.482382 42 H 2.687550 6.983870 8.335576 10.261038 8.868838 43 H 3.384885 5.977132 7.565040 9.704421 9.098193 41 42 43 41 H 0.000000 42 H 6.519433 0.000000 43 H 6.742701 1.784381 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3401751 0.0577694 0.0549409 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.1072652327 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2815.0625031424 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.00D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-19779.chk" B after Tr= 0.000056 -0.000032 0.000017 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= 36582192. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 3022. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3215 1112. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3022. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3275 1776. Error on total polarization charges = 0.01016 SCF Done: E(RAPFD) = -1753.59186300 A.U. after 5 cycles NFock= 5 Conv=0.86D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000603 -0.000000123 -0.000000324 2 9 0.000000053 0.000001387 -0.000000062 3 9 0.000000673 0.000000061 0.000000342 4 8 -0.000000404 0.000000121 -0.000000229 5 1 -0.000000450 0.000000391 -0.000000269 6 7 -0.000000275 0.000000045 -0.000000153 7 7 0.000000242 -0.000000088 0.000000139 8 7 -0.000000040 -0.000000183 -0.000000007 9 7 -0.000000001 -0.000000192 0.000000035 10 7 0.000000241 -0.000000708 0.000000182 11 6 0.000000084 0.000000035 0.000000038 12 6 -0.000000340 -0.000000088 -0.000000169 13 6 0.000000028 -0.000000297 0.000000023 14 6 -0.000000046 0.000000038 -0.000000019 15 6 0.000000181 0.000000472 0.000000068 16 6 -0.000000002 0.000000747 -0.000000062 17 6 0.000000208 0.000001033 0.000000037 18 6 0.000000580 0.000001074 0.000000235 19 6 0.000000776 0.000000738 0.000000388 20 6 0.000000569 0.000000467 0.000000283 21 6 0.000000070 -0.000000020 0.000000049 22 6 -0.000000134 -0.000000105 -0.000000078 23 6 -0.000000597 -0.000000234 -0.000000299 24 6 -0.000000245 -0.000000254 -0.000000108 25 6 -0.000000143 -0.000000361 -0.000000067 26 6 -0.000000388 -0.000000487 -0.000000176 27 6 -0.000000286 -0.000000587 -0.000000122 28 6 0.000000059 -0.000000546 0.000000058 29 6 0.000000302 -0.000000411 0.000000182 30 6 0.000000197 -0.000000325 0.000000136 31 6 0.000000162 -0.000000628 0.000000141 32 1 0.000000233 0.000000131 0.000000117 33 1 -0.000000593 -0.000000137 -0.000000310 34 1 -0.000000270 0.000000762 -0.000000198 35 1 0.000000716 0.000001347 0.000000289 36 1 0.000000352 -0.000000042 0.000000191 37 1 -0.000000832 -0.000000301 -0.000000427 38 1 -0.000000664 -0.000000532 -0.000000324 39 1 -0.000000484 -0.000000685 -0.000000216 40 1 0.000000575 -0.000000378 0.000000338 41 1 0.000000393 -0.000000220 0.000000230 42 1 0.000000279 -0.000000389 0.000000179 43 1 -0.000000177 -0.000000529 -0.000000058 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001387 RMS 0.000000402 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000050 RMS 0.000000011 Search for a local minimum. Step number 49 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 49 DE= -1.82D-11 DEPred=-2.10D-11 R= 8.68D-01 Trust test= 8.68D-01 RLast= 1.30D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 0 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00038 0.00329 0.00544 0.00649 0.01062 Eigenvalues --- 0.01192 0.01432 0.01561 0.01570 0.01795 Eigenvalues --- 0.01829 0.01856 0.01914 0.02013 0.02050 Eigenvalues --- 0.02064 0.02095 0.02124 0.02129 0.02164 Eigenvalues --- 0.02168 0.02182 0.02195 0.02201 0.02252 Eigenvalues --- 0.02298 0.02346 0.02423 0.02454 0.02484 Eigenvalues --- 0.02590 0.03881 0.04579 0.05428 0.05500 Eigenvalues --- 0.05681 0.06467 0.06579 0.07250 0.07367 Eigenvalues --- 0.07724 0.08454 0.09194 0.11733 0.12841 Eigenvalues --- 0.15235 0.15600 0.15786 0.15875 0.15963 Eigenvalues --- 0.16000 0.16005 0.16006 0.16019 0.16088 Eigenvalues --- 0.16150 0.16665 0.18792 0.20967 0.22010 Eigenvalues --- 0.22944 0.23049 0.23414 0.23749 0.23909 Eigenvalues --- 0.24101 0.24702 0.24851 0.24903 0.25005 Eigenvalues --- 0.25046 0.25609 0.25739 0.25889 0.26258 Eigenvalues --- 0.27303 0.29951 0.32730 0.34048 0.34374 Eigenvalues --- 0.34862 0.34933 0.35034 0.35283 0.35288 Eigenvalues --- 0.35314 0.35387 0.35422 0.35603 0.35745 Eigenvalues --- 0.35911 0.36281 0.36393 0.37679 0.40092 Eigenvalues --- 0.40925 0.41221 0.41522 0.41783 0.42345 Eigenvalues --- 0.43587 0.44065 0.44544 0.44805 0.45435 Eigenvalues --- 0.45955 0.46391 0.46604 0.46961 0.48170 Eigenvalues --- 0.48891 0.51536 0.52151 0.52474 0.53229 Eigenvalues --- 0.53552 0.53988 0.55441 0.56390 0.58083 Eigenvalues --- 0.59913 0.67440 1.26307 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 49 48 47 46 45 44 43 42 41 40 RFO step: Lambda=-3.21302302D-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: 0.67123 0.32877 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001317 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35873 -0.00000 0.00000 0.00000 0.00000 3.35873 R2 3.18053 0.00000 0.00000 -0.00000 0.00000 3.18053 R3 2.55283 -0.00000 0.00000 -0.00000 0.00000 2.55283 R4 2.60157 -0.00000 0.00000 -0.00000 -0.00000 2.60157 R5 1.82761 -0.00000 -0.00000 0.00000 0.00000 1.82761 R6 2.66579 0.00000 -0.00000 0.00000 0.00000 2.66579 R7 2.56887 -0.00000 -0.00000 -0.00000 -0.00000 2.56887 R8 2.49573 0.00000 -0.00000 0.00000 0.00000 2.49573 R9 2.55401 -0.00000 -0.00000 0.00000 0.00000 2.55401 R10 2.49502 0.00000 0.00000 0.00000 0.00000 2.49502 R11 2.54382 -0.00000 0.00000 -0.00000 -0.00000 2.54382 R12 2.71912 -0.00000 -0.00000 0.00000 0.00000 2.71912 R13 2.53811 0.00000 0.00000 0.00000 0.00000 2.53811 R14 2.52570 -0.00000 -0.00000 0.00000 -0.00000 2.52570 R15 2.19766 0.00000 0.00000 -0.00000 0.00000 2.19766 R16 2.04383 -0.00000 -0.00000 0.00000 0.00000 2.04383 R17 2.04018 0.00000 -0.00000 -0.00000 -0.00000 2.04018 R18 2.92954 0.00000 -0.00000 0.00000 0.00000 2.92954 R19 2.05532 0.00000 -0.00000 0.00000 0.00000 2.05532 R20 2.06432 -0.00000 -0.00000 0.00000 0.00000 2.06432 R21 2.94746 0.00000 0.00000 -0.00000 -0.00000 2.94746 R22 2.79071 0.00000 0.00000 -0.00000 0.00000 2.79071 R23 2.64003 0.00000 0.00000 -0.00000 0.00000 2.64003 R24 2.63683 -0.00000 -0.00000 0.00000 -0.00000 2.63683 R25 2.62386 -0.00000 -0.00000 0.00000 0.00000 2.62386 R26 2.04769 0.00000 -0.00000 0.00000 -0.00000 2.04769 R27 2.64112 0.00000 0.00000 -0.00000 0.00000 2.64112 R28 2.61929 0.00000 -0.00000 0.00000 0.00000 2.61929 R29 2.06126 0.00000 -0.00000 0.00000 0.00000 2.06126 R30 2.58920 -0.00000 -0.00000 0.00000 -0.00000 2.58920 R31 2.60899 -0.00000 -0.00000 0.00000 -0.00000 2.60899 R32 2.04987 0.00000 -0.00000 0.00000 -0.00000 2.04987 R33 2.65841 -0.00000 -0.00000 0.00000 -0.00000 2.65841 R34 2.04530 0.00000 0.00000 -0.00000 0.00000 2.04530 R35 2.77629 -0.00000 -0.00000 -0.00000 -0.00000 2.77629 R36 2.64939 -0.00000 -0.00000 -0.00000 -0.00000 2.64939 R37 2.65121 -0.00000 -0.00000 -0.00000 -0.00000 2.65121 R38 2.62068 -0.00000 0.00000 0.00000 0.00000 2.62068 R39 2.05006 0.00000 0.00000 0.00000 0.00000 2.05006 R40 2.64897 0.00000 0.00000 -0.00000 0.00000 2.64897 R41 2.05000 -0.00000 0.00000 0.00000 0.00000 2.05000 R42 2.65072 0.00000 0.00000 -0.00000 0.00000 2.65072 R43 2.70192 0.00000 -0.00000 0.00000 0.00000 2.70192 R44 2.61841 -0.00000 0.00000 0.00000 0.00000 2.61841 R45 2.05035 0.00000 0.00000 0.00000 0.00000 2.05035 R46 2.04959 -0.00000 0.00000 0.00000 0.00000 2.04959 A1 1.55080 -0.00000 -0.00000 0.00000 -0.00000 1.55080 A2 1.90320 -0.00000 0.00000 -0.00000 -0.00000 1.90320 A3 1.78726 -0.00000 0.00000 -0.00000 -0.00000 1.78726 A4 1.78478 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000080 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-3.544890D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.179887 5.338938 7.760168 2 9 0 -0.061039 7.397894 1.226792 3 9 0 2.934727 10.140173 4.857469 4 8 0 2.661469 5.911315 5.074923 5 1 0 1.713618 5.731442 5.007336 6 7 0 4.870029 6.188626 1.586733 7 7 0 4.825234 8.208533 2.605713 8 7 0 4.671880 7.215127 3.509177 9 7 0 1.846646 7.719291 8.777372 10 7 0 -0.025813 9.143477 16.002367 11 6 0 4.943381 7.541224 1.472599 12 6 0 4.690177 6.022818 2.884565 13 6 0 4.371246 7.507031 4.885707 14 6 0 2.860150 7.304906 5.166781 15 6 0 2.030704 8.087295 4.102526 16 6 0 1.298413 7.379717 3.146068 17 6 0 0.639465 8.090054 2.151530 18 6 0 0.644385 9.487208 2.115839 19 6 0 1.402451 10.183586 3.044053 20 6 0 2.091607 9.477121 3.994458 21 6 0 2.493524 7.835870 6.495139 22 6 0 2.160697 7.110815 7.621918 23 6 0 1.773954 5.495167 9.386060 24 6 0 1.637725 6.843126 9.764811 25 6 0 1.283021 7.313430 11.110693 26 6 0 1.204674 6.432251 12.198344 27 6 0 0.867128 6.898780 13.459944 28 6 0 0.604316 8.262998 13.646521 29 6 0 0.682370 9.154105 12.566055 30 6 0 1.020270 8.677107 11.309792 31 6 0 0.256853 8.748326 14.945765 32 1 0 5.096237 8.049266 0.530115 33 1 0 4.570244 5.088892 3.412741 34 1 0 1.273175 6.296699 3.121388 35 1 0 0.015181 9.983960 1.376163 36 1 0 2.489334 8.913801 6.616444 37 1 0 1.638031 4.616491 10.003221 38 1 0 1.415299 5.375351 12.073891 39 1 0 0.809023 6.215312 14.300370 40 1 0 0.477512 10.208784 12.717407 41 1 0 1.083234 9.355890 10.466209 42 1 0 4.660309 8.537862 5.077463 43 1 0 4.934271 6.835944 5.538368 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.207361 0.000000 3 F 5.661033 5.447616 0.000000 4 O 2.787486 4.942679 4.243253 0.000000 5 H 2.819495 4.496552 4.577169 0.967132 0.000000 6 N 6.787498 5.089924 5.482502 4.137886 4.676801 7 N 6.465357 5.141422 3.517905 4.007004 4.646065 8 N 5.272669 5.257681 3.659438 2.862383 3.632783 9 N 2.609949 7.794473 4.733944 4.200101 4.264084 10 N 9.342027 14.878370 11.574409 11.708006 11.642951 11 C 7.212523 5.012504 4.716628 4.565135 5.118696 12 C 5.526369 5.216618 4.891479 2.987600 3.667555 13 C 4.214880 5.748454 2.999636 2.346370 3.198515 14 C 3.324672 4.905660 2.853064 1.410677 1.953394 15 C 4.577561 3.622224 2.366750 2.465423 2.543476 16 C 5.121688 2.352033 3.636831 2.781116 2.520619 17 C 6.434156 1.350900 4.097965 4.169128 3.856486 18 C 7.171078 2.377659 3.631606 5.060812 4.858991 19 C 6.805641 3.633775 2.374496 4.895085 4.875745 20 C 5.595795 4.076401 1.376691 3.769234 3.898578 21 C 2.816617 5.871379 2.861195 2.397735 2.692662 22 C 1.777366 6.776146 4.173525 2.859504 2.989748 23 C 1.683066 8.576784 6.590266 4.421173 4.385509 24 C 2.564198 8.723034 6.052663 4.889926 4.886223 25 C 3.991116 9.975226 7.058429 6.347958 6.319737 26 C 4.673732 11.086453 8.404178 7.289496 7.242980 27 C 6.053419 12.278461 9.422535 8.631531 8.574719 28 C 6.758824 12.467589 9.284505 9.123300 9.070549 29 C 6.316217 11.498513 8.091213 8.399380 8.361359 30 C 5.008784 10.221179 6.887538 7.015465 6.991326 31 C 8.182591 13.788942 10.530050 10.548192 10.487904 32 H 8.253765 5.244726 5.269726 5.581595 6.071237 33 H 4.967540 5.617709 5.502509 2.661325 3.334054 34 H 4.822625 2.565590 4.532883 2.427381 2.017499 35 H 8.186434 2.591497 4.546169 6.104925 5.844144 36 H 3.766099 6.152294 2.190059 3.379473 3.649435 37 H 2.418021 9.362091 7.659716 5.197319 5.119346 38 H 4.381110 11.132376 8.780030 7.129218 7.081807 39 H 6.739550 13.155756 10.444689 9.414502 9.349487 40 H 7.154558 11.841679 8.235365 9.035789 9.001098 41 H 4.966005 9.513670 5.958279 6.589529 6.582804 42 H 4.856183 6.198252 2.365044 3.300624 4.069877 43 H 3.842402 6.622582 3.921700 2.497068 3.445943 6 7 8 9 10 6 N 0.000000 7 N 2.262819 0.000000 8 N 2.188323 1.351526 0.000000 9 N 7.949155 6.870277 5.999167 0.000000 10 N 15.508414 14.278554 13.485794 7.598352 0.000000 11 C 1.359385 1.320306 2.080313 7.936068 15.439374 12 C 1.320684 2.207566 1.346134 6.759354 14.284810 13 C 3.587507 2.428288 1.438896 4.643675 12.066160 14 C 4.254696 3.352188 2.457250 3.772966 11.363056 15 C 4.242161 3.172467 2.844038 4.692919 12.122334 16 C 4.075128 3.662975 3.396943 5.668108 13.044111 17 C 4.672483 4.212004 4.343855 6.745111 13.906760 18 C 5.386712 4.399373 4.829541 6.996212 13.906940 19 C 5.487038 3.975980 4.440412 6.256276 13.078213 20 C 4.932643 3.318229 3.465534 5.101591 12.197732 21 C 5.696809 4.550097 3.747869 2.375001 9.921909 22 C 6.679399 5.785072 4.819913 1.343110 8.896317 23 C 8.419980 7.914908 6.774510 2.307058 7.766907 24 C 8.817999 7.954699 6.962574 1.336544 6.853180 25 C 10.239024 9.256520 8.323285 2.434499 5.384291 26 C 11.229446 10.405873 9.388079 3.711017 4.830676 27 C 12.549927 11.627398 10.658047 4.853779 3.507125 28 C 12.959082 11.820261 10.973097 5.054465 2.592742 29 C 12.119243 10.828935 10.084783 4.215251 3.508544 30 C 10.749468 9.510957 8.736203 2.830806 4.830326 31 C 14.363049 13.169600 12.354704 6.452552 1.162949 32 H 2.151649 2.099265 3.122608 8.870511 16.334726 33 H 2.152577 3.232410 2.130846 6.566297 14.002217 34 H 3.912059 4.066712 3.541904 5.860272 13.255607 35 H 6.165911 5.272622 5.822460 7.953671 14.650390 36 H 6.196150 4.694656 4.159821 2.551374 9.719787 37 H 9.151759 8.819533 7.624287 3.342693 7.697514 38 H 11.071452 10.454710 9.345823 4.067819 5.631030 39 H 13.346499 12.524691 11.505265 5.817398 3.488251 40 H 12.623303 11.187048 10.552071 4.857570 3.489867 41 H 10.159551 8.781024 8.115512 2.472534 5.650146 42 H 4.212848 2.499041 2.051654 4.719755 11.902942 43 H 4.004817 3.239808 2.080923 4.561237 11.807727 11 12 13 14 15 11 C 0.000000 12 C 2.088856 0.000000 13 C 3.460898 2.511807 0.000000 14 C 4.247667 3.193941 1.550248 0.000000 15 C 3.962121 3.580265 2.535393 1.559728 0.000000 16 C 4.014023 3.662462 3.533392 2.554975 1.397043 17 C 4.391567 4.606417 4.662813 3.826178 2.396234 18 C 4.762560 5.381577 5.048045 4.356639 2.797957 19 C 4.689321 5.305334 4.401065 3.862338 2.430946 20 C 4.270842 4.462806 3.142027 2.585250 1.395351 21 C 5.595938 4.598770 2.494844 1.476778 2.449901 22 C 6.763336 5.479464 3.539826 2.560196 3.654659 23 C 8.766669 7.145083 5.571957 4.717764 5.890737 24 C 8.954076 7.571536 5.631924 4.780109 5.810668 25 C 10.312274 8.996865 6.951623 6.149594 7.090297 26 C 11.412684 9.953032 8.040957 7.276332 8.304442 27 C 12.677737 11.279257 9.282583 8.538948 9.504091 28 C 12.944220 11.727420 9.566249 8.826819 9.651596 29 C 11.992596 10.936120 8.678041 7.931678 8.636400 30 C 10.651357 9.565455 7.339414 6.557796 7.301612 31 C 14.315965 13.136031 10.939553 10.221993 11.007240 32 H 1.081548 3.132860 4.448686 5.201233 4.707554 33 H 3.149177 1.079616 2.838420 3.303301 3.989423 34 H 4.211622 3.436131 3.765072 2.778237 2.177778 35 H 5.501220 6.310429 6.117792 5.444260 3.884936 36 H 5.862206 5.208494 2.918226 2.197173 2.685747 37 H 9.604734 7.872015 6.481870 5.666772 6.857031 38 H 11.380938 9.776898 8.059260 7.315664 8.442513 39 H 13.542624 12.059063 10.148589 9.424266 10.439964 40 H 12.389737 11.487108 9.154024 8.433352 9.007180 41 H 9.953832 9.033312 6.735823 5.953814 6.557705 42 H 3.750795 3.336936 1.087630 2.183743 2.840482 43 H 4.126497 2.786292 1.092393 2.158699 3.472496 16 17 18 19 20 16 C 0.000000 17 C 1.388488 0.000000 18 C 2.435292 1.397618 0.000000 19 C 2.807653 2.400337 1.386069 0.000000 20 C 2.397505 2.725629 2.371448 1.370145 0.000000 21 C 3.585058 4.729596 5.032346 4.314186 3.018054 22 C 4.566079 5.761788 6.185738 5.565402 4.331587 23 C 6.535684 7.769101 8.370689 7.895590 6.710159 24 C 6.649121 7.779035 8.153813 7.508835 6.359317 25 C 7.964916 9.015759 9.275806 8.562870 7.481723 26 C 9.102207 10.198345 10.550052 9.895082 8.795546 27 C 10.334086 11.373266 11.637796 10.934683 9.886486 28 C 10.560373 11.496346 11.595557 10.804536 9.841161 29 C 9.605420 10.468828 10.455592 9.604523 8.692672 30 C 8.270851 9.184955 9.237225 8.410587 7.436525 31 C 11.924378 12.816870 12.857027 12.042554 11.127829 32 H 4.659933 4.742728 4.939756 4.951693 4.802941 33 H 4.002984 5.103789 6.036515 6.010554 5.073322 34 H 1.083593 2.135026 3.403800 3.889805 3.398112 35 H 3.400196 2.139580 1.090771 2.178584 3.379927 36 H 3.976835 4.902655 4.897763 3.944065 2.711149 37 H 7.400764 8.643600 9.323198 8.915047 7.741879 38 H 9.150801 10.316238 10.801133 10.230213 9.086206 39 H 11.225586 12.293808 12.617258 11.950063 10.885597 40 H 10.014391 10.777430 10.627406 9.717506 8.901150 41 H 7.585250 8.422182 8.362925 7.474983 6.550959 42 H 4.046472 4.992875 5.079382 4.178134 2.941655 43 H 4.386143 5.611490 6.094754 5.468278 4.176148 21 22 23 24 25 21 C 0.000000 22 C 1.380619 0.000000 23 C 3.788680 2.423239 0.000000 24 C 3.522597 2.221969 1.406771 0.000000 25 C 4.800167 3.603182 2.553714 1.469149 0.000000 26 C 6.013138 4.724203 3.018468 2.505680 1.401998 27 C 7.213308 5.983379 4.403293 3.775040 2.421545 28 C 7.409036 6.328166 5.213490 4.260475 2.791549 29 C 6.471015 5.550222 4.969079 3.755035 2.422177 30 C 5.104806 4.165844 3.793881 2.476228 1.402959 31 C 8.789105 7.742403 6.617776 5.690244 4.221342 32 H 6.511617 7.732513 9.797384 9.934570 11.270790 33 H 4.621670 5.254643 6.607938 7.212891 8.660998 34 H 3.903907 4.658890 6.335562 6.675818 8.053747 35 H 6.079506 7.201921 9.348850 9.103126 10.173506 36 H 1.084743 2.090392 4.457533 3.863307 4.920839 37 H 4.837656 3.487899 1.082328 2.239362 2.937006 38 H 6.191865 4.836064 2.714300 2.745121 2.168271 39 H 8.147722 6.872457 5.059658 4.653192 3.406549 40 H 6.957848 6.196332 5.915812 4.625103 3.407851 41 H 4.479819 3.780381 4.068047 2.667097 2.151028 42 H 2.682826 3.841716 6.012741 5.829183 7.021765 43 H 2.805799 3.479864 5.156551 5.360046 6.679104 26 27 28 29 30 26 C 0.000000 27 C 1.386802 0.000000 28 C 2.410245 1.401775 0.000000 29 C 2.795800 2.433036 1.402702 0.000000 30 C 2.421344 2.794468 2.409317 1.385604 0.000000 31 C 3.716301 2.449678 1.429793 2.451274 3.715935 32 H 12.405908 13.652452 13.865899 12.867273 11.541626 33 H 9.503604 10.859791 11.425139 10.743588 9.372355 34 H 9.078226 10.364029 10.728100 9.885117 8.531135 35 H 11.452036 12.500476 12.404454 11.240439 10.069511 36 H 6.242278 7.316102 7.307450 6.222598 4.923585 37 H 2.881553 4.213320 5.257301 5.298239 4.310147 38 H 1.084846 2.131307 3.386646 3.880514 3.411963 39 H 2.149911 1.084814 2.159269 3.414732 3.879255 40 H 3.880772 3.414570 2.159957 1.084999 2.149884 41 H 3.400398 3.878987 3.396787 2.147268 1.084594 42 H 8.190358 9.345630 9.484482 8.501927 7.218809 43 H 7.643830 8.904885 9.301997 8.534689 7.212394 31 32 33 34 35 31 C 0.000000 32 H 15.222329 0.000000 33 H 12.845523 4.165335 0.000000 34 H 12.118551 4.939837 3.523400 0.000000 35 H 13.627887 5.502361 6.989846 4.268988 0.000000 36 H 8.624902 6.677332 5.405907 4.532514 5.892981 37 H 6.588509 10.652834 7.228795 7.093366 10.289291 38 H 4.578933 12.407976 9.222324 9.000910 11.732050 39 H 2.671627 14.538346 11.573939 11.188909 13.485845 40 H 2.673426 13.210838 11.381589 10.393319 11.352890 41 H 4.595483 10.795250 8.950862 7.958713 9.174102 42 H 10.808243 4.594250 3.830771 4.507962 6.112940 43 H 10.678697 5.155674 2.775427 4.419977 7.171569 36 37 38 39 40 36 H 0.000000 37 H 5.537314 0.000000 38 H 6.592261 2.216563 0.000000 39 H 8.315527 4.659288 2.455670 0.000000 40 H 6.553332 6.323555 4.965444 4.308537 0.000000 41 H 4.122287 4.794170 4.305764 4.963790 2.482382 42 H 2.687550 6.983868 8.335561 10.261026 8.868851 43 H 3.384886 5.977130 7.565022 9.704408 9.098207 41 42 43 41 H 0.000000 42 H 6.519450 0.000000 43 H 6.742717 1.784381 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3401753 0.0577694 0.0549409 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.1072703165 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2815.0625082167 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.00D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-19779.chk" B after Tr= -0.000018 0.000010 -0.000005 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36582192. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2511. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3309 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2511. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2719 1710. Error on total polarization charges = 0.01016 SCF Done: E(RAPFD) = -1753.59186300 A.U. after 5 cycles NFock= 5 Conv=0.34D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000606 -0.000000126 -0.000000304 2 9 0.000000053 0.000001381 -0.000000066 3 9 0.000000729 0.000000116 0.000000408 4 8 -0.000000399 0.000000137 -0.000000228 5 1 -0.000000462 0.000000378 -0.000000269 6 7 -0.000000271 0.000000042 -0.000000142 7 7 0.000000234 -0.000000082 0.000000129 8 7 -0.000000035 -0.000000173 -0.000000012 9 7 -0.000000003 -0.000000174 -0.000000003 10 7 0.000000249 -0.000000713 0.000000165 11 6 0.000000085 0.000000035 0.000000052 12 6 -0.000000338 -0.000000103 -0.000000184 13 6 0.000000002 -0.000000291 0.000000037 14 6 -0.000000035 0.000000085 -0.000000050 15 6 0.000000177 0.000000372 0.000000072 16 6 0.000000020 0.000000761 -0.000000028 17 6 0.000000226 0.000001110 0.000000052 18 6 0.000000580 0.000001063 0.000000251 19 6 0.000000706 0.000000754 0.000000300 20 6 0.000000534 0.000000397 0.000000241 21 6 0.000000074 -0.000000033 0.000000034 22 6 -0.000000140 -0.000000092 -0.000000047 23 6 -0.000000592 -0.000000260 -0.000000304 24 6 -0.000000238 -0.000000271 -0.000000127 25 6 -0.000000151 -0.000000364 -0.000000046 26 6 -0.000000397 -0.000000497 -0.000000188 27 6 -0.000000294 -0.000000609 -0.000000129 28 6 0.000000053 -0.000000542 0.000000061 29 6 0.000000318 -0.000000394 0.000000180 30 6 0.000000215 -0.000000321 0.000000124 31 6 0.000000152 -0.000000614 0.000000178 32 1 0.000000233 0.000000132 0.000000118 33 1 -0.000000591 -0.000000138 -0.000000310 34 1 -0.000000270 0.000000771 -0.000000198 35 1 0.000000735 0.000001335 0.000000312 36 1 0.000000351 -0.000000042 0.000000195 37 1 -0.000000830 -0.000000293 -0.000000430 38 1 -0.000000678 -0.000000528 -0.000000324 39 1 -0.000000496 -0.000000689 -0.000000212 40 1 0.000000583 -0.000000371 0.000000342 41 1 0.000000402 -0.000000218 0.000000231 42 1 0.000000281 -0.000000397 0.000000176 43 1 -0.000000169 -0.000000533 -0.000000057 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001381 RMS 0.000000402 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000051 RMS 0.000000010 Search for a local minimum. Step number 50 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 50 DE= 7.28D-12 DEPred=-3.54D-12 R=-2.05D+00 Trust test=-2.05D+00 RLast= 4.29D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 0 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00057 0.00309 0.00543 0.00641 0.01047 Eigenvalues --- 0.01182 0.01429 0.01562 0.01584 0.01795 Eigenvalues --- 0.01829 0.01857 0.01907 0.02014 0.02053 Eigenvalues --- 0.02065 0.02097 0.02124 0.02130 0.02164 Eigenvalues --- 0.02167 0.02182 0.02195 0.02202 0.02262 Eigenvalues --- 0.02311 0.02340 0.02419 0.02455 0.02480 Eigenvalues --- 0.02592 0.03843 0.04592 0.05431 0.05514 Eigenvalues --- 0.05679 0.06504 0.06582 0.07271 0.07389 Eigenvalues --- 0.07755 0.08454 0.09216 0.11724 0.12800 Eigenvalues --- 0.15007 0.15584 0.15794 0.15849 0.15964 Eigenvalues --- 0.16000 0.16003 0.16006 0.16014 0.16083 Eigenvalues --- 0.16150 0.16658 0.18839 0.21100 0.22003 Eigenvalues --- 0.22960 0.23059 0.23411 0.23751 0.23887 Eigenvalues --- 0.24090 0.24684 0.24822 0.24900 0.24992 Eigenvalues --- 0.25000 0.25557 0.25617 0.25888 0.26171 Eigenvalues --- 0.27213 0.29926 0.32742 0.34062 0.34375 Eigenvalues --- 0.34619 0.34912 0.35047 0.35282 0.35289 Eigenvalues --- 0.35314 0.35387 0.35397 0.35596 0.35747 Eigenvalues --- 0.35910 0.36158 0.36341 0.37739 0.39995 Eigenvalues --- 0.40872 0.41215 0.41412 0.41750 0.42343 Eigenvalues --- 0.43579 0.43725 0.44540 0.44709 0.45422 Eigenvalues --- 0.45932 0.46333 0.46592 0.46947 0.48162 Eigenvalues --- 0.48909 0.51498 0.52144 0.52421 0.53048 Eigenvalues --- 0.53516 0.53951 0.55415 0.56349 0.57935 Eigenvalues --- 0.59895 0.67093 1.26232 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 50 49 48 47 46 45 44 43 42 41 RFO step: Lambda=-1.63458893D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 5.67902303D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003144 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35873 0.00000 0.00000 -0.00000 -0.00000 3.35873 R2 3.18053 -0.00000 0.00000 -0.00000 -0.00000 3.18053 R3 2.55283 -0.00000 0.00000 -0.00000 -0.00000 2.55283 R4 2.60157 0.00000 0.00000 0.00000 0.00000 2.60157 R5 1.82761 0.00000 0.00000 -0.00000 -0.00000 1.82761 R6 2.66579 -0.00000 0.00000 0.00000 0.00000 2.66579 R7 2.56887 0.00000 0.00000 0.00000 0.00000 2.56887 R8 2.49573 -0.00000 0.00000 0.00000 0.00000 2.49573 R9 2.55401 0.00000 0.00000 0.00000 0.00000 2.55401 R10 2.49502 -0.00000 0.00000 -0.00000 -0.00000 2.49502 R11 2.54382 0.00000 0.00000 0.00000 0.00000 2.54382 R12 2.71912 0.00000 0.00000 0.00000 0.00000 2.71912 R13 2.53811 -0.00000 0.00000 -0.00000 -0.00000 2.53811 R14 2.52570 0.00000 0.00000 0.00000 0.00000 2.52570 R15 2.19766 -0.00000 0.00000 0.00000 0.00000 2.19766 R16 2.04383 -0.00000 0.00000 0.00000 0.00000 2.04383 R17 2.04018 0.00000 0.00000 -0.00000 -0.00000 2.04018 R18 2.92954 -0.00000 0.00000 0.00000 0.00000 2.92954 R19 2.05532 -0.00000 0.00000 -0.00000 -0.00000 2.05532 R20 2.06432 0.00000 0.00000 0.00000 0.00000 2.06432 R21 2.94746 -0.00000 0.00000 0.00000 0.00000 2.94746 R22 2.79071 0.00000 0.00000 -0.00000 -0.00000 2.79071 R23 2.64003 -0.00000 0.00000 -0.00000 -0.00000 2.64003 R24 2.63683 0.00000 0.00000 0.00000 0.00000 2.63683 R25 2.62386 0.00000 0.00000 -0.00000 -0.00000 2.62386 R26 2.04769 -0.00000 0.00000 0.00000 0.00000 2.04769 R27 2.64112 -0.00000 0.00000 -0.00000 -0.00000 2.64112 R28 2.61929 -0.00000 0.00000 -0.00000 -0.00000 2.61929 R29 2.06126 -0.00000 0.00000 -0.00000 -0.00000 2.06126 R30 2.58920 0.00000 0.00000 0.00000 0.00000 2.58920 R31 2.60899 0.00000 0.00000 0.00000 0.00000 2.60899 R32 2.04987 0.00000 0.00000 0.00000 0.00000 2.04987 R33 2.65841 0.00000 0.00000 0.00000 0.00000 2.65841 R34 2.04530 -0.00000 0.00000 -0.00000 -0.00000 2.04530 R35 2.77629 0.00000 0.00000 0.00000 0.00000 2.77629 R36 2.64939 0.00000 0.00000 0.00000 0.00000 2.64939 R37 2.65121 0.00000 0.00000 0.00000 0.00000 2.65121 R38 2.62068 0.00000 0.00000 -0.00000 -0.00000 2.62068 R39 2.05006 -0.00000 0.00000 -0.00000 -0.00000 2.05006 R40 2.64897 0.00000 0.00000 0.00000 0.00000 2.64897 R41 2.05000 0.00000 0.00000 -0.00000 -0.00000 2.05000 R42 2.65072 0.00000 0.00000 0.00000 0.00000 2.65072 R43 2.70192 0.00000 0.00000 0.00000 0.00000 2.70192 R44 2.61841 0.00000 0.00000 -0.00000 -0.00000 2.61841 R45 2.05035 0.00000 0.00000 -0.00000 -0.00000 2.05035 R46 2.04959 -0.00000 0.00000 -0.00000 -0.00000 2.04959 A1 1.55080 0.00000 0.00000 0.00000 0.00000 1.55080 A2 1.90320 0.00000 0.00000 0.00000 0.00000 1.90320 A3 1.78726 0.00000 0.00000 0.00000 0.00000 1.78726 A4 1.78478 -0.00000 0.00000 0.00000 0.00000 1.78478 A5 1.91698 0.00000 0.00000 -0.00000 -0.00000 1.91698 A6 2.11075 -0.00000 0.00000 0.00000 0.00000 2.11075 A7 2.24775 0.00000 0.00000 0.00000 0.00000 2.24775 A8 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000193 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-3.099286D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.179899 5.338938 7.760170 2 9 0 -0.061040 7.397868 1.226795 3 9 0 2.934707 10.140175 4.857466 4 8 0 2.661483 5.911315 5.074925 5 1 0 1.713634 5.731434 5.007336 6 7 0 4.870039 6.188638 1.586734 7 7 0 4.825227 8.208546 2.605710 8 7 0 4.671883 7.215140 3.509177 9 7 0 1.846645 7.719290 8.777372 10 7 0 -0.025809 9.143481 16.002366 11 6 0 4.943379 7.541236 1.472597 12 6 0 4.690190 6.022831 2.884566 13 6 0 4.371247 7.507045 4.885706 14 6 0 2.860153 7.304908 5.166781 15 6 0 2.030699 8.087289 4.102526 16 6 0 1.298413 7.379704 3.146070 17 6 0 0.639459 8.090035 2.151531 18 6 0 0.644368 9.487189 2.115839 19 6 0 1.402429 10.183574 3.044052 20 6 0 2.091591 9.477116 3.994457 21 6 0 2.493524 7.835870 6.495139 22 6 0 2.160700 7.110815 7.621919 23 6 0 1.773963 5.495166 9.386061 24 6 0 1.637726 6.843125 9.764811 25 6 0 1.283021 7.313429 11.110693 26 6 0 1.204619 6.432242 12.198334 27 6 0 0.867073 6.898772 13.459933 28 6 0 0.604317 8.263000 13.646521 29 6 0 0.682426 9.154114 12.566065 30 6 0 1.020324 8.677115 11.309803 31 6 0 0.256856 8.748329 14.945765 32 1 0 5.096230 8.049278 0.530113 33 1 0 4.570266 5.088904 3.412744 34 1 0 1.273185 6.296686 3.121390 35 1 0 0.015159 9.983935 1.376162 36 1 0 2.489328 8.913801 6.616443 37 1 0 1.638046 4.616489 10.003223 38 1 0 1.415197 5.375333 12.073873 39 1 0 0.808925 6.215297 14.300351 40 1 0 0.477610 10.208801 12.717425 41 1 0 1.083330 9.355904 10.466227 42 1 0 4.660302 8.537878 5.077460 43 1 0 4.934278 6.835963 5.538367 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.207357 0.000000 3 F 5.661034 5.447616 0.000000 4 O 2.787486 4.942679 4.243253 0.000000 5 H 2.819495 4.496550 4.577169 0.967132 0.000000 6 N 6.787500 5.089925 5.482503 4.137886 4.676799 7 N 6.465359 5.141421 3.517905 4.007004 4.646063 8 N 5.272671 5.257682 3.659439 2.862383 3.632782 9 N 2.609949 7.794471 4.733943 4.200101 4.264086 10 N 9.342028 14.878371 11.574405 11.708006 11.642955 11 C 7.212525 5.012503 4.716628 4.565135 5.118693 12 C 5.526371 5.216620 4.891480 2.987600 3.667553 13 C 4.214883 5.748454 2.999636 2.346370 3.198515 14 C 3.324673 4.905660 2.853064 1.410677 1.953394 15 C 4.577560 3.622224 2.366750 2.465423 2.543475 16 C 5.121686 2.352033 3.636831 2.781116 2.520618 17 C 6.434152 1.350900 4.097965 4.169129 3.856484 18 C 7.171075 2.377659 3.631606 5.060812 4.858990 19 C 6.805639 3.633775 2.374496 4.895085 4.875744 20 C 5.595794 4.076401 1.376691 3.769234 3.898577 21 C 2.816618 5.871379 2.861195 2.397735 2.692664 22 C 1.777366 6.776145 4.173525 2.859504 2.989749 23 C 1.683066 8.576779 6.590266 4.421173 4.385509 24 C 2.564198 8.723031 6.052664 4.889926 4.886224 25 C 3.991116 9.975223 7.058428 6.347959 6.319739 26 C 4.673733 11.086433 8.404184 7.289497 7.242974 27 C 6.053420 12.278443 9.422539 8.631532 8.574715 28 C 6.758826 12.467588 9.284503 9.123301 9.070553 29 C 6.316218 11.498530 8.091204 8.399380 8.361370 30 C 5.008785 10.221197 6.887529 7.015466 6.991337 31 C 8.182592 13.788943 10.530047 10.548193 10.487908 32 H 8.253766 5.244725 5.269727 5.581594 6.071235 33 H 4.967543 5.617712 5.502510 2.661326 3.334054 34 H 4.822623 2.565590 4.532883 2.427382 2.017498 35 H 8.186431 2.591497 4.546169 6.104925 5.844142 36 H 3.766099 6.152296 2.190059 3.379473 3.649437 37 H 2.418020 9.362086 7.659716 5.197318 5.119345 38 H 4.381110 11.132341 8.780043 7.129220 7.081794 39 H 6.739550 13.155728 10.444696 9.414503 9.349478 40 H 7.154560 11.841709 8.235350 9.035790 9.001113 41 H 4.966007 9.513706 5.958262 6.589530 6.582823 42 H 4.856187 6.198251 2.365043 3.300624 4.069877 43 H 3.842407 6.622583 3.921700 2.497068 3.445943 6 7 8 9 10 6 N 0.000000 7 N 2.262819 0.000000 8 N 2.188323 1.351526 0.000000 9 N 7.949155 6.870278 5.999168 0.000000 10 N 15.508413 14.278552 13.485792 7.598352 0.000000 11 C 1.359385 1.320306 2.080314 7.936069 15.439372 12 C 1.320684 2.207566 1.346134 6.759354 14.284809 13 C 3.587507 2.428288 1.438896 4.643676 12.066158 14 C 4.254696 3.352188 2.457250 3.772966 11.363056 15 C 4.242162 3.172467 2.844039 4.692918 12.122333 16 C 4.075129 3.662974 3.396943 5.668107 13.044111 17 C 4.672485 4.212003 4.343856 6.745110 13.906760 18 C 5.386714 4.399372 4.829541 6.996210 13.906938 19 C 5.487040 3.975981 4.440413 6.256275 13.078210 20 C 4.932645 3.318230 3.465535 5.101590 12.197729 21 C 5.696809 4.550097 3.747869 2.375001 9.921908 22 C 6.679400 5.785073 4.819914 1.343110 8.896317 23 C 8.419982 7.914910 6.774513 2.307058 7.766909 24 C 8.818001 7.954701 6.962576 1.336544 6.853181 25 C 10.239026 9.256522 8.323287 2.434499 5.384291 26 C 11.229456 10.405887 9.388093 3.711020 4.830677 27 C 12.549935 11.627409 10.658059 4.853781 3.507125 28 C 12.959083 11.820260 10.973097 5.054465 2.592742 29 C 12.119235 10.828922 10.084771 4.215249 3.508544 30 C 10.749460 9.510945 8.736190 2.830803 4.830326 31 C 14.363049 13.169599 12.354703 6.452552 1.162949 32 H 2.151649 2.099265 3.122608 8.870511 16.334724 33 H 2.152577 3.232410 2.130846 6.566298 14.002217 34 H 3.912059 4.066711 3.541904 5.860271 13.255609 35 H 6.165913 5.272622 5.822461 7.953669 14.650389 36 H 6.196150 4.694655 4.159820 2.551374 9.719785 37 H 9.151760 8.819534 7.624289 3.342693 7.697519 38 H 11.071471 10.454736 9.345850 4.067825 5.631030 39 H 13.346513 12.524709 11.505284 5.817401 3.488251 40 H 12.623289 11.187027 10.552050 4.857565 3.489868 41 H 10.159535 8.781000 8.115488 2.472527 5.650146 42 H 4.212848 2.499041 2.051654 4.719756 11.902940 43 H 4.004817 3.239808 2.080923 4.561238 11.807725 11 12 13 14 15 11 C 0.000000 12 C 2.088856 0.000000 13 C 3.460898 2.511807 0.000000 14 C 4.247668 3.193941 1.550248 0.000000 15 C 3.962121 3.580266 2.535393 1.559728 0.000000 16 C 4.014023 3.662463 3.533392 2.554976 1.397043 17 C 4.391567 4.606419 4.662813 3.826178 2.396234 18 C 4.762561 5.381579 5.048045 4.356639 2.797957 19 C 4.689323 5.305336 4.401066 3.862338 2.430946 20 C 4.270843 4.462808 3.142027 2.585250 1.395351 21 C 5.595938 4.598770 2.494844 1.476778 2.449901 22 C 6.763337 5.479465 3.539827 2.560197 3.654658 23 C 8.766671 7.145085 5.571960 4.717764 5.890735 24 C 8.954078 7.571538 5.631927 4.780110 5.810666 25 C 10.312275 8.996866 6.951625 6.149594 7.090295 26 C 11.412695 9.953044 8.040974 7.276336 8.304438 27 C 12.677746 11.279267 9.282597 8.538951 9.504087 28 C 12.944220 11.727420 9.566249 8.826819 9.651595 29 C 11.992586 10.936111 8.678027 7.931674 8.636402 30 C 10.651347 9.565446 7.339399 6.557792 7.301615 31 C 14.315964 13.136031 10.939552 10.221993 11.007239 32 H 1.081548 3.132860 4.448686 5.201233 4.707554 33 H 3.149177 1.079616 2.838420 3.303302 3.989425 34 H 4.211621 3.436132 3.765072 2.778238 2.177778 35 H 5.501221 6.310431 6.117792 5.444260 3.884936 36 H 5.862206 5.208494 2.918225 2.197173 2.685748 37 H 9.604735 7.872016 6.481873 5.666772 6.857029 38 H 11.380960 9.776921 8.059291 7.315673 8.442507 39 H 13.542640 12.059079 10.148610 9.424271 10.439957 40 H 12.389719 11.487092 9.154000 8.433346 9.007185 41 H 9.953813 9.033294 6.735793 5.953807 6.557712 42 H 3.750795 3.336936 1.087630 2.183743 2.840482 43 H 4.126497 2.786292 1.092393 2.158699 3.472496 16 17 18 19 20 16 C 0.000000 17 C 1.388488 0.000000 18 C 2.435292 1.397618 0.000000 19 C 2.807653 2.400337 1.386069 0.000000 20 C 2.397505 2.725629 2.371448 1.370145 0.000000 21 C 3.585058 4.729596 5.032346 4.314186 3.018053 22 C 4.566078 5.761787 6.185737 5.565401 4.331586 23 C 6.535681 7.769097 8.370685 7.895587 6.710157 24 C 6.649119 7.779033 8.153810 7.508833 6.359315 25 C 7.964914 9.015757 9.275803 8.562867 7.481721 26 C 9.102195 10.198329 10.550037 9.895074 8.795542 27 C 10.334076 11.373252 11.637783 10.934675 9.886483 28 C 10.560372 11.496345 11.595555 10.804534 9.841159 29 C 9.605430 10.468840 10.455602 9.604526 8.692671 30 C 8.270861 9.184969 9.237237 8.410592 7.436524 31 C 11.924378 12.816870 12.857025 12.042551 11.127827 32 H 4.659933 4.742728 4.939756 4.951694 4.802943 33 H 4.002986 5.103791 6.036518 6.010556 5.073324 34 H 1.083593 2.135026 3.403800 3.889805 3.398112 35 H 3.400196 2.139580 1.090771 2.178584 3.379927 36 H 3.976836 4.902657 4.897764 3.944066 2.711149 37 H 7.400760 8.643596 9.323194 8.915044 7.741877 38 H 9.150782 10.316212 10.801110 10.230201 9.086203 39 H 11.225570 12.293786 12.617238 11.950051 10.885593 40 H 10.014407 10.777452 10.627425 9.717514 8.901150 41 H 7.585271 8.422210 8.362949 7.474995 6.550961 42 H 4.046472 4.992875 5.079382 4.178134 2.941656 43 H 4.386144 5.611490 6.094754 5.468278 4.176148 21 22 23 24 25 21 C 0.000000 22 C 1.380619 0.000000 23 C 3.788680 2.423239 0.000000 24 C 3.522597 2.221969 1.406771 0.000000 25 C 4.800167 3.603182 2.553715 1.469150 0.000000 26 C 6.013142 4.724206 3.018467 2.505681 1.401998 27 C 7.213311 5.983381 4.403293 3.775040 2.421545 28 C 7.409036 6.328167 5.213492 4.260476 2.791549 29 C 6.471011 5.550220 4.969082 3.755036 2.422177 30 C 5.104802 4.165842 3.793884 2.476228 1.402960 31 C 8.789104 7.742403 6.617779 5.690245 4.221342 32 H 6.511617 7.732514 9.797386 9.934572 11.270791 33 H 4.621671 5.254644 6.607940 7.212894 8.660999 34 H 3.903908 4.658889 6.335559 6.675816 8.053746 35 H 6.079506 7.201919 9.348845 9.103122 10.173503 36 H 1.084743 2.090392 4.457533 3.863308 4.920838 37 H 4.837655 3.487898 1.082328 2.239363 2.937008 38 H 6.191874 4.836069 2.714297 2.745123 2.168271 39 H 8.147727 6.872460 5.059657 4.653192 3.406549 40 H 6.957841 6.196329 5.915815 4.625102 3.407852 41 H 4.479810 3.780376 4.068051 2.667096 2.151028 42 H 2.682826 3.841717 6.012745 5.829187 7.021767 43 H 2.805799 3.479866 5.156557 5.360050 6.679107 26 27 28 29 30 26 C 0.000000 27 C 1.386802 0.000000 28 C 2.410246 1.401775 0.000000 29 C 2.795800 2.433036 1.402702 0.000000 30 C 2.421344 2.794468 2.409317 1.385604 0.000000 31 C 3.716301 2.449678 1.429793 2.451274 3.715935 32 H 12.405919 13.652461 13.865898 12.867264 11.541617 33 H 9.503616 10.859800 11.425140 10.743580 9.372347 34 H 9.078214 10.364019 10.728101 9.885128 8.531147 35 H 11.452018 12.500460 12.404452 11.240452 10.069525 36 H 6.242284 7.316106 7.307448 6.222591 4.923577 37 H 2.881550 4.213320 5.257306 5.298246 4.310153 38 H 1.084846 2.131307 3.386645 3.880514 3.411963 39 H 2.149910 1.084814 2.159269 3.414732 3.879254 40 H 3.880772 3.414570 2.159957 1.084999 2.149883 41 H 3.400398 3.878987 3.396787 2.147268 1.084594 42 H 8.190378 9.345647 9.484481 8.501909 7.218790 43 H 7.643853 8.904903 9.301997 8.534671 7.212375 31 32 33 34 35 31 C 0.000000 32 H 15.222327 0.000000 33 H 12.845523 4.165335 0.000000 34 H 12.118552 4.939836 3.523403 0.000000 35 H 13.627885 5.502361 6.989849 4.268987 0.000000 36 H 8.624901 6.677332 5.405907 4.532515 5.892982 37 H 6.588514 10.652835 7.228796 7.093363 10.289286 38 H 4.578932 12.407997 9.222346 9.000889 11.732021 39 H 2.671627 14.538361 11.573955 11.188892 13.485820 40 H 2.673426 13.210820 11.381576 10.393337 11.352914 41 H 4.595483 10.795231 8.950846 7.958737 9.174132 42 H 10.808241 4.594250 3.830771 4.507962 6.112940 43 H 10.678696 5.155674 2.775427 4.419978 7.171570 36 37 38 39 40 36 H 0.000000 37 H 5.537314 0.000000 38 H 6.592272 2.216551 0.000000 39 H 8.315534 4.659285 2.455669 0.000000 40 H 6.553320 6.323563 4.965444 4.308537 0.000000 41 H 4.122272 4.794178 4.305765 4.963790 2.482382 42 H 2.687549 6.983872 8.335598 10.261053 8.868820 43 H 3.384884 5.977135 7.565065 9.704438 9.098175 41 42 43 41 H 0.000000 42 H 6.519411 0.000000 43 H 6.742679 1.784381 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3401751 0.0577694 0.0549409 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.1072193248 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2815.0624572463 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.00D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-19779.chk" B after Tr= 0.000044 -0.000025 0.000013 Rot= 1.000000 0.000000 -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= 36582192. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2649. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2644 621. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2649. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2890 719. Error on total polarization charges = 0.01016 SCF Done: E(RAPFD) = -1753.59186300 A.U. after 5 cycles NFock= 5 Conv=0.54D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000604 -0.000000110 -0.000000377 2 9 0.000000069 0.000001392 -0.000000071 3 9 0.000000631 0.000000072 0.000000374 4 8 -0.000000404 0.000000133 -0.000000260 5 1 -0.000000468 0.000000388 -0.000000263 6 7 -0.000000262 0.000000027 -0.000000140 7 7 0.000000229 -0.000000039 0.000000167 8 7 -0.000000049 -0.000000172 -0.000000064 9 7 -0.000000028 -0.000000184 0.000000004 10 7 0.000000242 -0.000000711 0.000000176 11 6 0.000000064 0.000000004 0.000000093 12 6 -0.000000345 -0.000000092 -0.000000165 13 6 0.000000029 -0.000000278 0.000000034 14 6 -0.000000028 0.000000024 -0.000000030 15 6 0.000000173 0.000000454 0.000000079 16 6 -0.000000017 0.000000727 -0.000000038 17 6 0.000000216 0.000001045 0.000000070 18 6 0.000000555 0.000001095 0.000000254 19 6 0.000000755 0.000000695 0.000000395 20 6 0.000000667 0.000000477 0.000000186 21 6 0.000000069 -0.000000022 0.000000057 22 6 -0.000000108 -0.000000089 -0.000000056 23 6 -0.000000591 -0.000000255 -0.000000274 24 6 -0.000000239 -0.000000237 -0.000000148 25 6 -0.000000138 -0.000000354 -0.000000057 26 6 -0.000000409 -0.000000501 -0.000000156 27 6 -0.000000288 -0.000000564 -0.000000122 28 6 0.000000055 -0.000000542 0.000000057 29 6 0.000000299 -0.000000435 0.000000206 30 6 0.000000203 -0.000000313 0.000000140 31 6 0.000000165 -0.000000635 0.000000111 32 1 0.000000235 0.000000134 0.000000121 33 1 -0.000000598 -0.000000151 -0.000000318 34 1 -0.000000265 0.000000758 -0.000000191 35 1 0.000000724 0.000001353 0.000000289 36 1 0.000000352 -0.000000045 0.000000198 37 1 -0.000000840 -0.000000323 -0.000000408 38 1 -0.000000648 -0.000000525 -0.000000330 39 1 -0.000000482 -0.000000682 -0.000000217 40 1 0.000000582 -0.000000381 0.000000338 41 1 0.000000395 -0.000000218 0.000000226 42 1 0.000000283 -0.000000389 0.000000174 43 1 -0.000000179 -0.000000534 -0.000000067 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001392 RMS 0.000000402 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000077 RMS 0.000000019 Search for a local minimum. Step number 51 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 51 DE= -3.37D-11 DEPred=-3.10D-12 R= 1.09D+01 Trust test= 1.09D+01 RLast= 1.02D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 0 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00041 0.00336 0.00545 0.00649 0.01061 Eigenvalues --- 0.01187 0.01431 0.01563 0.01586 0.01795 Eigenvalues --- 0.01829 0.01856 0.01947 0.02014 0.02052 Eigenvalues --- 0.02064 0.02096 0.02124 0.02130 0.02165 Eigenvalues --- 0.02168 0.02183 0.02195 0.02201 0.02253 Eigenvalues --- 0.02305 0.02350 0.02423 0.02455 0.02491 Eigenvalues --- 0.02592 0.03893 0.04589 0.05439 0.05514 Eigenvalues --- 0.05680 0.06480 0.06579 0.07263 0.07410 Eigenvalues --- 0.07762 0.08453 0.09229 0.11745 0.12825 Eigenvalues --- 0.15182 0.15618 0.15786 0.15864 0.15967 Eigenvalues --- 0.16000 0.16005 0.16006 0.16018 0.16089 Eigenvalues --- 0.16152 0.16682 0.18879 0.21057 0.22009 Eigenvalues --- 0.22960 0.23058 0.23419 0.23751 0.23906 Eigenvalues --- 0.24101 0.24712 0.24870 0.24910 0.24999 Eigenvalues --- 0.25045 0.25612 0.25775 0.25890 0.26252 Eigenvalues --- 0.27351 0.29973 0.32736 0.34072 0.34377 Eigenvalues --- 0.34821 0.34925 0.35052 0.35284 0.35289 Eigenvalues --- 0.35314 0.35387 0.35413 0.35605 0.35749 Eigenvalues --- 0.35916 0.36275 0.36375 0.37905 0.40050 Eigenvalues --- 0.40938 0.41227 0.41504 0.41791 0.42346 Eigenvalues --- 0.43600 0.43977 0.44541 0.44833 0.45431 Eigenvalues --- 0.45952 0.46402 0.46612 0.46973 0.48188 Eigenvalues --- 0.48908 0.51541 0.52159 0.52498 0.53176 Eigenvalues --- 0.53564 0.54030 0.55464 0.56404 0.58039 Eigenvalues --- 0.59902 0.67301 1.26295 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 51 50 49 48 47 46 45 44 43 42 RFO step: Lambda=-5.36456961D-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: 0.39764 0.60236 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001900 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35873 -0.00000 0.00000 -0.00000 0.00000 3.35873 R2 3.18053 0.00000 0.00000 0.00000 0.00000 3.18053 R3 2.55283 -0.00000 0.00000 0.00000 0.00000 2.55283 R4 2.60157 -0.00000 -0.00000 0.00000 -0.00000 2.60157 R5 1.82761 0.00000 0.00000 0.00000 0.00000 1.82761 R6 2.66579 -0.00000 -0.00000 -0.00000 -0.00000 2.66579 R7 2.56887 0.00000 -0.00000 -0.00000 -0.00000 2.56887 R8 2.49573 -0.00000 -0.00000 -0.00000 -0.00000 2.49573 R9 2.55401 -0.00000 -0.00000 -0.00000 -0.00000 2.55401 R10 2.49502 -0.00000 0.00000 0.00000 0.00000 2.49502 R11 2.54382 0.00000 -0.00000 0.00000 -0.00000 2.54382 R12 2.71912 -0.00000 -0.00000 -0.00000 -0.00000 2.71912 R13 2.53811 -0.00000 0.00000 -0.00000 0.00000 2.53811 R14 2.52570 -0.00000 -0.00000 -0.00000 -0.00000 2.52570 R15 2.19766 -0.00000 -0.00000 -0.00000 -0.00000 2.19766 R16 2.04383 -0.00000 -0.00000 -0.00000 -0.00000 2.04383 R17 2.04018 0.00000 0.00000 0.00000 0.00000 2.04018 R18 2.92954 -0.00000 -0.00000 -0.00000 -0.00000 2.92954 R19 2.05532 0.00000 0.00000 -0.00000 -0.00000 2.05532 R20 2.06432 -0.00000 -0.00000 -0.00000 -0.00000 2.06432 R21 2.94746 -0.00000 -0.00000 -0.00000 -0.00000 2.94746 R22 2.79071 -0.00000 0.00000 0.00000 0.00000 2.79071 R23 2.64003 0.00000 0.00000 -0.00000 0.00000 2.64003 R24 2.63683 0.00000 -0.00000 0.00000 0.00000 2.63683 R25 2.62386 -0.00000 0.00000 -0.00000 -0.00000 2.62386 R26 2.04769 0.00000 -0.00000 -0.00000 -0.00000 2.04769 R27 2.64112 0.00000 0.00000 -0.00000 0.00000 2.64112 R28 2.61929 -0.00000 0.00000 -0.00000 -0.00000 2.61929 R29 2.06126 0.00000 0.00000 -0.00000 0.00000 2.06126 R30 2.58920 -0.00000 -0.00000 0.00000 -0.00000 2.58920 R31 2.60899 -0.00000 -0.00000 -0.00000 -0.00000 2.60899 R32 2.04987 -0.00000 -0.00000 0.00000 -0.00000 2.04987 R33 2.65841 0.00000 -0.00000 0.00000 -0.00000 2.65841 R34 2.04530 0.00000 0.00000 0.00000 0.00000 2.04530 R35 2.77629 -0.00000 -0.00000 0.00000 -0.00000 2.77629 R36 2.64939 0.00000 -0.00000 0.00000 -0.00000 2.64939 R37 2.65121 -0.00000 -0.00000 0.00000 -0.00000 2.65121 R38 2.62068 -0.00000 0.00000 -0.00000 0.00000 2.62068 R39 2.05006 -0.00000 0.00000 -0.00000 0.00000 2.05006 R40 2.64897 -0.00000 -0.00000 0.00000 0.00000 2.64897 R41 2.05000 -0.00000 0.00000 0.00000 0.00000 2.05000 R42 2.65072 -0.00000 -0.00000 0.00000 0.00000 2.65072 R43 2.70192 -0.00000 -0.00000 0.00000 0.00000 2.70192 R44 2.61841 -0.00000 0.00000 -0.00000 0.00000 2.61841 R45 2.05035 -0.00000 0.00000 0.00000 0.00000 2.05035 R46 2.04959 0.00000 0.00000 0.00000 0.00000 2.04959 A1 1.55080 -0.00000 -0.00000 0.00000 -0.00000 1.55080 A2 1.90320 -0.00000 -0.00000 0.00000 -0.00000 1.90320 A3 1.78726 -0.00000 -0.00000 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000117 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-5.000123D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.179892 5.338938 7.760169 2 9 0 -0.061041 7.397884 1.226794 3 9 0 2.934720 10.140174 4.857468 4 8 0 2.661475 5.911315 5.074923 5 1 0 1.713625 5.731439 5.007336 6 7 0 4.870033 6.188630 1.586734 7 7 0 4.825231 8.208538 2.605712 8 7 0 4.671881 7.215132 3.509177 9 7 0 1.846646 7.719291 8.777372 10 7 0 -0.025813 9.143478 16.002366 11 6 0 4.943380 7.541228 1.472598 12 6 0 4.690182 6.022822 2.884566 13 6 0 4.371247 7.507037 4.885706 14 6 0 2.860151 7.304907 5.166781 15 6 0 2.030702 8.087293 4.102526 16 6 0 1.298412 7.379712 3.146069 17 6 0 0.639462 8.090047 2.151531 18 6 0 0.644378 9.487201 2.115839 19 6 0 1.402442 10.183581 3.044053 20 6 0 2.091601 9.477119 3.994458 21 6 0 2.493524 7.835870 6.495139 22 6 0 2.160698 7.110815 7.621918 23 6 0 1.773958 5.495166 9.386060 24 6 0 1.637725 6.843126 9.764811 25 6 0 1.283022 7.313429 11.110693 26 6 0 1.204652 6.432248 12.198340 27 6 0 0.867106 6.898777 13.459939 28 6 0 0.604316 8.262999 13.646521 29 6 0 0.682392 9.154108 12.566058 30 6 0 1.020291 8.677111 11.309796 31 6 0 0.256853 8.748327 14.945765 32 1 0 5.096234 8.049270 0.530114 33 1 0 4.570253 5.088896 3.412742 34 1 0 1.273178 6.296694 3.121390 35 1 0 0.015171 9.983950 1.376164 36 1 0 2.489332 8.913801 6.616444 37 1 0 1.638037 4.616490 10.003222 38 1 0 1.415259 5.375344 12.073883 39 1 0 0.808984 6.215306 14.300362 40 1 0 0.477551 10.208791 12.717414 41 1 0 1.083272 9.355896 10.466216 42 1 0 4.660307 8.537869 5.077461 43 1 0 4.934274 6.835951 5.538368 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.207359 0.000000 3 F 5.661033 5.447616 0.000000 4 O 2.787486 4.942679 4.243253 0.000000 5 H 2.819495 4.496551 4.577169 0.967132 0.000000 6 N 6.787498 5.089925 5.482503 4.137886 4.676800 7 N 6.465357 5.141422 3.517905 4.007004 4.646064 8 N 5.272669 5.257682 3.659439 2.862382 3.632782 9 N 2.609949 7.794471 4.733944 4.200101 4.264085 10 N 9.342027 14.878369 11.574408 11.708006 11.642952 11 C 7.212523 5.012504 4.716628 4.565135 5.118694 12 C 5.526369 5.216620 4.891480 2.987600 3.667554 13 C 4.214881 5.748454 2.999636 2.346370 3.198515 14 C 3.324672 4.905660 2.853064 1.410677 1.953394 15 C 4.577561 3.622224 2.366750 2.465423 2.543476 16 C 5.121687 2.352033 3.636831 2.781116 2.520619 17 C 6.434154 1.350900 4.097965 4.169128 3.856485 18 C 7.171077 2.377659 3.631606 5.060812 4.858991 19 C 6.805640 3.633775 2.374496 4.895085 4.875745 20 C 5.595795 4.076401 1.376691 3.769234 3.898578 21 C 2.816617 5.871379 2.861195 2.397735 2.692663 22 C 1.777366 6.776145 4.173525 2.859504 2.989748 23 C 1.683066 8.576781 6.590266 4.421173 4.385509 24 C 2.564198 8.723032 6.052663 4.889926 4.886223 25 C 3.991116 9.975224 7.058429 6.347958 6.319737 26 C 4.673733 11.086444 8.404180 7.289497 7.242977 27 C 6.053419 12.278453 9.422537 8.631531 8.574717 28 C 6.758825 12.467587 9.284504 9.123300 9.070550 29 C 6.316217 11.498518 8.091210 8.399380 8.361363 30 C 5.008785 10.221185 6.887534 7.015465 6.991330 31 C 8.182591 13.788941 10.530049 10.548192 10.487906 32 H 8.253765 5.244726 5.269727 5.581594 6.071236 33 H 4.967541 5.617711 5.502509 2.661325 3.334054 34 H 4.822624 2.565590 4.532883 2.427381 2.017499 35 H 8.186432 2.591497 4.546169 6.104925 5.844143 36 H 3.766099 6.152294 2.190059 3.379474 3.649435 37 H 2.418021 9.362088 7.659716 5.197319 5.119345 38 H 4.381110 11.132362 8.780035 7.129219 7.081802 39 H 6.739550 13.155744 10.444692 9.414502 9.349483 40 H 7.154559 11.841690 8.235359 9.035789 9.001103 41 H 4.966006 9.513683 5.958272 6.589530 6.582811 42 H 4.856185 6.198252 2.365043 3.300624 4.069877 43 H 3.842404 6.622583 3.921700 2.497068 3.445943 6 7 8 9 10 6 N 0.000000 7 N 2.262819 0.000000 8 N 2.188323 1.351526 0.000000 9 N 7.949155 6.870278 5.999167 0.000000 10 N 15.508414 14.278553 13.485793 7.598352 0.000000 11 C 1.359385 1.320306 2.080313 7.936069 15.439373 12 C 1.320684 2.207566 1.346134 6.759354 14.284810 13 C 3.587507 2.428288 1.438896 4.643675 12.066159 14 C 4.254696 3.352187 2.457250 3.772966 11.363056 15 C 4.242162 3.172467 2.844039 4.692918 12.122334 16 C 4.075129 3.662975 3.396944 5.668107 13.044110 17 C 4.672485 4.212004 4.343856 6.745110 13.906758 18 C 5.386714 4.399373 4.829541 6.996211 13.906938 19 C 5.487039 3.975980 4.440413 6.256276 13.078211 20 C 4.932644 3.318229 3.465534 5.101591 12.197730 21 C 5.696809 4.550097 3.747869 2.375001 9.921909 22 C 6.679399 5.785072 4.819913 1.343110 8.896317 23 C 8.419980 7.914909 6.774511 2.307058 7.766908 24 C 8.818000 7.954699 6.962575 1.336544 6.853180 25 C 10.239025 9.256521 8.323286 2.434499 5.384291 26 C 11.229450 10.405878 9.388084 3.711018 4.830676 27 C 12.549930 11.627402 10.658052 4.853780 3.507125 28 C 12.959082 11.820261 10.973097 5.054465 2.592742 29 C 12.119240 10.828930 10.084778 4.215250 3.508544 30 C 10.749465 9.510952 8.736198 2.830805 4.830326 31 C 14.363049 13.169600 12.354704 6.452552 1.162949 32 H 2.151649 2.099265 3.122608 8.870511 16.334725 33 H 2.152577 3.232410 2.130846 6.566297 14.002217 34 H 3.912060 4.066712 3.541905 5.860271 13.255607 35 H 6.165913 5.272622 5.822461 7.953670 14.650388 36 H 6.196150 4.694656 4.159820 2.551374 9.719786 37 H 9.151759 8.819533 7.624288 3.342693 7.697516 38 H 11.071459 10.454720 9.345834 4.067822 5.631030 39 H 13.346504 12.524698 11.505273 5.817399 3.488251 40 H 12.623297 11.187040 10.552063 4.857568 3.489867 41 H 10.159544 8.781014 8.115502 2.472531 5.650146 42 H 4.212848 2.499041 2.051654 4.719756 11.902942 43 H 4.004817 3.239808 2.080923 4.561237 11.807727 11 12 13 14 15 11 C 0.000000 12 C 2.088856 0.000000 13 C 3.460898 2.511807 0.000000 14 C 4.247667 3.193941 1.550248 0.000000 15 C 3.962121 3.580266 2.535393 1.559728 0.000000 16 C 4.014023 3.662463 3.533392 2.554975 1.397043 17 C 4.391568 4.606419 4.662814 3.826178 2.396234 18 C 4.762561 5.381579 5.048045 4.356639 2.797957 19 C 4.689322 5.305336 4.401065 3.862338 2.430946 20 C 4.270842 4.462807 3.142027 2.585250 1.395351 21 C 5.595938 4.598770 2.494844 1.476778 2.449901 22 C 6.763336 5.479464 3.539827 2.560197 3.654659 23 C 8.766669 7.145083 5.571958 4.717764 5.890736 24 C 8.954077 7.571536 5.631925 4.780109 5.810667 25 C 10.312274 8.996865 6.951624 6.149594 7.090296 26 C 11.412688 9.953036 8.040964 7.276333 8.304440 27 C 12.677740 11.279261 9.282589 8.538949 9.504089 28 C 12.944220 11.727420 9.566249 8.826819 9.651595 29 C 11.992592 10.936116 8.678036 7.931676 8.636400 30 C 10.651353 9.565451 7.339408 6.557794 7.301613 31 C 14.315965 13.136031 10.939553 10.221993 11.007240 32 H 1.081548 3.132860 4.448686 5.201233 4.707554 33 H 3.149177 1.079616 2.838420 3.303302 3.989424 34 H 4.211622 3.436133 3.765072 2.778237 2.177778 35 H 5.501221 6.310431 6.117792 5.444260 3.884936 36 H 5.862206 5.208494 2.918226 2.197173 2.685747 37 H 9.604734 7.872015 6.481871 5.666772 6.857030 38 H 11.380947 9.776907 8.059272 7.315668 8.442510 39 H 13.542630 12.059069 10.148597 9.424268 10.439961 40 H 12.389730 11.487101 9.154015 8.433350 9.007182 41 H 9.953824 9.033305 6.735811 5.953811 6.557707 42 H 3.750795 3.336936 1.087630 2.183743 2.840482 43 H 4.126497 2.786292 1.092393 2.158699 3.472496 16 17 18 19 20 16 C 0.000000 17 C 1.388488 0.000000 18 C 2.435292 1.397618 0.000000 19 C 2.807653 2.400337 1.386069 0.000000 20 C 2.397505 2.725629 2.371448 1.370145 0.000000 21 C 3.585058 4.729596 5.032345 4.314186 3.018054 22 C 4.566078 5.761787 6.185737 5.565402 4.331586 23 C 6.535682 7.769099 8.370687 7.895588 6.710158 24 C 6.649120 7.779034 8.153811 7.508834 6.359316 25 C 7.964915 9.015757 9.275804 8.562868 7.481722 26 C 9.102202 10.198338 10.550045 9.895079 8.795544 27 C 10.334081 11.373260 11.637790 10.934679 9.886485 28 C 10.560372 11.496344 11.595555 10.804535 9.841160 29 C 9.605423 10.468832 10.455595 9.604524 8.692672 30 C 8.270854 9.184960 9.237229 8.410589 7.436525 31 C 11.924377 12.816869 12.857025 12.042552 11.127828 32 H 4.659933 4.742729 4.939756 4.951694 4.802942 33 H 4.002985 5.103791 6.036517 6.010555 5.073323 34 H 1.083593 2.135026 3.403800 3.889805 3.398112 35 H 3.400196 2.139580 1.090771 2.178584 3.379927 36 H 3.976835 4.902656 4.897763 3.944065 2.711149 37 H 7.400762 8.643598 9.323196 8.915046 7.741878 38 H 9.150793 10.316227 10.801124 10.230208 9.086205 39 H 11.225579 12.293798 12.617249 11.950058 10.885596 40 H 10.014397 10.777438 10.627413 9.717509 8.901150 41 H 7.585258 8.422192 8.362934 7.474987 6.550960 42 H 4.046472 4.992875 5.079382 4.178134 2.941655 43 H 4.386144 5.611490 6.094754 5.468278 4.176148 21 22 23 24 25 21 C 0.000000 22 C 1.380619 0.000000 23 C 3.788680 2.423239 0.000000 24 C 3.522597 2.221969 1.406771 0.000000 25 C 4.800167 3.603182 2.553715 1.469149 0.000000 26 C 6.013139 4.724204 3.018467 2.505681 1.401998 27 C 7.213309 5.983379 4.403293 3.775040 2.421545 28 C 7.409036 6.328166 5.213491 4.260475 2.791549 29 C 6.471014 5.550221 4.969080 3.755035 2.422177 30 C 5.104804 4.165844 3.793882 2.476228 1.402959 31 C 8.789104 7.742403 6.617777 5.690245 4.221342 32 H 6.511617 7.732513 9.797385 9.934570 11.270790 33 H 4.621670 5.254643 6.607938 7.212892 8.660998 34 H 3.903907 4.658889 6.335560 6.675817 8.053746 35 H 6.079506 7.201920 9.348848 9.103124 10.173504 36 H 1.084743 2.090392 4.457533 3.863307 4.920838 37 H 4.837655 3.487899 1.082328 2.239363 2.937007 38 H 6.191869 4.836066 2.714298 2.745121 2.168271 39 H 8.147724 6.872458 5.059658 4.653192 3.406549 40 H 6.957845 6.196331 5.915813 4.625103 3.407851 41 H 4.479815 3.780379 4.068048 2.667096 2.151028 42 H 2.682826 3.841716 6.012743 5.829185 7.021766 43 H 2.805799 3.479864 5.156553 5.360047 6.679105 26 27 28 29 30 26 C 0.000000 27 C 1.386802 0.000000 28 C 2.410246 1.401775 0.000000 29 C 2.795800 2.433036 1.402702 0.000000 30 C 2.421344 2.794468 2.409317 1.385604 0.000000 31 C 3.716301 2.449678 1.429793 2.451274 3.715935 32 H 12.405912 13.652455 13.865899 12.867270 11.541622 33 H 9.503609 10.859794 11.425139 10.743584 9.372351 34 H 9.078221 10.364025 10.728100 9.885121 8.531139 35 H 11.452028 12.500469 12.404452 11.240443 10.069516 36 H 6.242281 7.316103 7.307449 6.222595 4.923582 37 H 2.881552 4.213320 5.257303 5.298242 4.310149 38 H 1.084846 2.131307 3.386646 3.880514 3.411963 39 H 2.149911 1.084814 2.159269 3.414732 3.879254 40 H 3.880772 3.414570 2.159957 1.084999 2.149884 41 H 3.400398 3.878987 3.396787 2.147268 1.084594 42 H 8.190366 9.345637 9.484482 8.501920 7.218802 43 H 7.643839 8.904892 9.301997 8.534682 7.212387 31 32 33 34 35 31 C 0.000000 32 H 15.222328 0.000000 33 H 12.845523 4.165335 0.000000 34 H 12.118551 4.939837 3.523402 0.000000 35 H 13.627885 5.502362 6.989848 4.268988 0.000000 36 H 8.624902 6.677332 5.405907 4.532514 5.892981 37 H 6.588511 10.652834 7.228795 7.093364 10.289288 38 H 4.578933 12.407984 9.222332 9.000901 11.732038 39 H 2.671627 14.538352 11.573945 11.188902 13.485834 40 H 2.673426 13.210831 11.381584 10.393325 11.352899 41 H 4.595483 10.795243 8.950856 7.958722 9.174113 42 H 10.808243 4.594250 3.830771 4.507962 6.112940 43 H 10.678697 5.155674 2.775427 4.419978 7.171570 36 37 38 39 40 36 H 0.000000 37 H 5.537314 0.000000 38 H 6.592265 2.216558 0.000000 39 H 8.315530 4.659287 2.455669 0.000000 40 H 6.553327 6.323559 4.965444 4.308537 0.000000 41 H 4.122281 4.794173 4.305764 4.963790 2.482382 42 H 2.687550 6.983870 8.335576 10.261037 8.868839 43 H 3.384885 5.977132 7.565039 9.704420 9.098194 41 42 43 41 H 0.000000 42 H 6.519434 0.000000 43 H 6.742702 1.784381 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3401751 0.0577694 0.0549409 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.1072617161 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2815.0624996254 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.00D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-19779.chk" B after Tr= -0.000027 0.000015 -0.000008 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36582192. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1443. Iteration 1 A*A^-1 deviation from orthogonality is 2.93D-15 for 2423 1964. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 628. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2888 229. Error on total polarization charges = 0.01016 SCF Done: E(RAPFD) = -1753.59186300 A.U. after 5 cycles NFock= 5 Conv=0.39D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000604 -0.000000123 -0.000000309 2 9 0.000000048 0.000001378 -0.000000070 3 9 0.000000714 0.000000092 0.000000378 4 8 -0.000000406 0.000000130 -0.000000226 5 1 -0.000000454 0.000000385 -0.000000270 6 7 -0.000000270 0.000000043 -0.000000152 7 7 0.000000238 -0.000000092 0.000000134 8 7 -0.000000036 -0.000000175 -0.000000009 9 7 0.000000004 -0.000000176 0.000000013 10 7 0.000000249 -0.000000709 0.000000176 11 6 0.000000082 0.000000037 0.000000044 12 6 -0.000000336 -0.000000092 -0.000000177 13 6 0.000000007 -0.000000290 0.000000030 14 6 -0.000000045 0.000000076 -0.000000033 15 6 0.000000184 0.000000416 0.000000071 16 6 0.000000021 0.000000758 -0.000000037 17 6 0.000000215 0.000001078 0.000000042 18 6 0.000000583 0.000001072 0.000000239 19 6 0.000000742 0.000000747 0.000000346 20 6 0.000000532 0.000000419 0.000000265 21 6 0.000000073 -0.000000031 0.000000032 22 6 -0.000000141 -0.000000102 -0.000000066 23 6 -0.000000588 -0.000000246 -0.000000307 24 6 -0.000000250 -0.000000275 -0.000000106 25 6 -0.000000147 -0.000000359 -0.000000051 26 6 -0.000000398 -0.000000492 -0.000000191 27 6 -0.000000301 -0.000000596 -0.000000124 28 6 0.000000062 -0.000000543 0.000000061 29 6 0.000000313 -0.000000400 0.000000188 30 6 0.000000212 -0.000000328 0.000000127 31 6 0.000000151 -0.000000625 0.000000152 32 1 0.000000233 0.000000131 0.000000117 33 1 -0.000000591 -0.000000137 -0.000000309 34 1 -0.000000272 0.000000766 -0.000000199 35 1 0.000000724 0.000001339 0.000000301 36 1 0.000000351 -0.000000043 0.000000194 37 1 -0.000000831 -0.000000292 -0.000000432 38 1 -0.000000673 -0.000000531 -0.000000324 39 1 -0.000000494 -0.000000687 -0.000000215 40 1 0.000000585 -0.000000374 0.000000342 41 1 0.000000402 -0.000000217 0.000000232 42 1 0.000000281 -0.000000397 0.000000178 43 1 -0.000000169 -0.000000533 -0.000000056 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001378 RMS 0.000000402 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000024 RMS 0.000000006 Search for a local minimum. Step number 52 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 52 DE= 4.87D-11 DEPred=-5.00D-12 R=-9.73D+00 Trust test=-9.73D+00 RLast= 6.13D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 0 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00059 0.00307 0.00545 0.00639 0.01051 Eigenvalues --- 0.01180 0.01430 0.01562 0.01586 0.01795 Eigenvalues --- 0.01829 0.01857 0.01921 0.02014 0.02053 Eigenvalues --- 0.02065 0.02097 0.02124 0.02130 0.02164 Eigenvalues --- 0.02167 0.02183 0.02195 0.02202 0.02262 Eigenvalues --- 0.02316 0.02346 0.02420 0.02455 0.02483 Eigenvalues --- 0.02594 0.03848 0.04602 0.05435 0.05515 Eigenvalues --- 0.05683 0.06509 0.06589 0.07278 0.07396 Eigenvalues --- 0.07762 0.08454 0.09221 0.11728 0.12802 Eigenvalues --- 0.15068 0.15592 0.15792 0.15848 0.15966 Eigenvalues --- 0.16000 0.16003 0.16006 0.16014 0.16085 Eigenvalues --- 0.16151 0.16668 0.18850 0.21106 0.22006 Eigenvalues --- 0.22964 0.23060 0.23414 0.23750 0.23887 Eigenvalues --- 0.24092 0.24695 0.24833 0.24910 0.24987 Eigenvalues --- 0.25005 0.25586 0.25637 0.25891 0.26192 Eigenvalues --- 0.27248 0.29952 0.32741 0.34072 0.34374 Eigenvalues --- 0.34732 0.34911 0.35051 0.35284 0.35290 Eigenvalues --- 0.35315 0.35387 0.35399 0.35597 0.35751 Eigenvalues --- 0.35911 0.36177 0.36363 0.37795 0.39956 Eigenvalues --- 0.40875 0.41216 0.41469 0.41761 0.42343 Eigenvalues --- 0.43584 0.43794 0.44533 0.44723 0.45424 Eigenvalues --- 0.45936 0.46341 0.46596 0.46955 0.48163 Eigenvalues --- 0.48920 0.51508 0.52150 0.52438 0.53062 Eigenvalues --- 0.53527 0.53960 0.55405 0.56358 0.57945 Eigenvalues --- 0.59906 0.67290 1.26240 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 52 51 50 49 48 47 46 45 44 43 RFO step: Lambda=-8.93988649D-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= 5.88556694D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002445 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35873 -0.00000 0.00000 -0.00000 -0.00000 3.35873 R2 3.18053 -0.00000 0.00000 -0.00000 -0.00000 3.18053 R3 2.55283 0.00000 0.00000 -0.00000 -0.00000 2.55283 R4 2.60157 0.00000 0.00000 0.00000 0.00000 2.60157 R5 1.82761 0.00000 0.00000 -0.00000 -0.00000 1.82761 R6 2.66579 -0.00000 0.00000 0.00000 0.00000 2.66579 R7 2.56887 -0.00000 0.00000 0.00000 0.00000 2.56887 R8 2.49573 0.00000 0.00000 0.00000 0.00000 2.49573 R9 2.55401 -0.00000 0.00000 0.00000 0.00000 2.55401 R10 2.49502 -0.00000 0.00000 -0.00000 -0.00000 2.49502 R11 2.54382 0.00000 0.00000 0.00000 0.00000 2.54382 R12 2.71912 0.00000 0.00000 0.00000 0.00000 2.71912 R13 2.53811 0.00000 0.00000 -0.00000 -0.00000 2.53811 R14 2.52570 0.00000 0.00000 0.00000 0.00000 2.52570 R15 2.19766 -0.00000 0.00000 0.00000 0.00000 2.19766 R16 2.04383 -0.00000 0.00000 0.00000 0.00000 2.04383 R17 2.04018 0.00000 0.00000 -0.00000 -0.00000 2.04018 R18 2.92954 0.00000 0.00000 0.00000 0.00000 2.92954 R19 2.05532 -0.00000 0.00000 0.00000 0.00000 2.05532 R20 2.06432 0.00000 0.00000 0.00000 0.00000 2.06432 R21 2.94746 -0.00000 0.00000 0.00000 0.00000 2.94746 R22 2.79071 -0.00000 0.00000 -0.00000 -0.00000 2.79071 R23 2.64003 -0.00000 0.00000 -0.00000 -0.00000 2.64003 R24 2.63683 -0.00000 0.00000 0.00000 0.00000 2.63683 R25 2.62386 0.00000 0.00000 0.00000 0.00000 2.62386 R26 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 R27 2.64112 -0.00000 0.00000 -0.00000 -0.00000 2.64112 R28 2.61929 -0.00000 0.00000 -0.00000 -0.00000 2.61929 R29 2.06126 -0.00000 0.00000 -0.00000 -0.00000 2.06126 R30 2.58920 0.00000 0.00000 0.00000 0.00000 2.58920 R31 2.60899 0.00000 0.00000 0.00000 0.00000 2.60899 R32 2.04987 0.00000 0.00000 0.00000 0.00000 2.04987 R33 2.65841 -0.00000 0.00000 0.00000 0.00000 2.65841 R34 2.04530 -0.00000 0.00000 -0.00000 -0.00000 2.04530 R35 2.77629 -0.00000 0.00000 0.00000 0.00000 2.77629 R36 2.64939 -0.00000 0.00000 0.00000 0.00000 2.64939 R37 2.65121 -0.00000 0.00000 0.00000 0.00000 2.65121 R38 2.62068 0.00000 0.00000 -0.00000 -0.00000 2.62068 R39 2.05006 -0.00000 0.00000 -0.00000 -0.00000 2.05006 R40 2.64897 0.00000 0.00000 -0.00000 -0.00000 2.64897 R41 2.05000 0.00000 0.00000 -0.00000 -0.00000 2.05000 R42 2.65072 0.00000 0.00000 -0.00000 -0.00000 2.65072 R43 2.70192 0.00000 0.00000 0.00000 0.00000 2.70192 R44 2.61841 0.00000 0.00000 -0.00000 -0.00000 2.61841 R45 2.05035 0.00000 0.00000 -0.00000 -0.00000 2.05035 R46 2.04959 -0.00000 0.00000 -0.00000 -0.00000 2.04959 A1 1.55080 0.00000 0.00000 0.00000 0.00000 1.55080 A2 1.90320 0.00000 0.00000 0.00000 0.00000 1.90320 A3 1.78726 -0.00000 0.00000 0.00000 0.00000 1.78726 A4 1.78478 0.00000 0.00000 0.00000 0.00000 1.78478 A5 1.91698 -0.00000 0.00000 -0.00000 -0.00000 1.91698 A6 2.11075 -0.00000 0.00000 0.00000 0.00000 2.11075 A7 2.24775 0.00000 0.00000 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000150 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.898139D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.179901 5.338938 7.760170 2 9 0 -0.061042 7.397864 1.226797 3 9 0 2.934705 10.140175 4.857465 4 8 0 2.661486 5.911315 5.074925 5 1 0 1.713637 5.731433 5.007336 6 7 0 4.870040 6.188640 1.586734 7 7 0 4.825225 8.208549 2.605709 8 7 0 4.671883 7.215143 3.509176 9 7 0 1.846646 7.719290 8.777371 10 7 0 -0.025810 9.143482 16.002366 11 6 0 4.943378 7.541238 1.472596 12 6 0 4.690192 6.022833 2.884566 13 6 0 4.371248 7.507047 4.885705 14 6 0 2.860154 7.304908 5.166781 15 6 0 2.030699 8.087288 4.102527 16 6 0 1.298413 7.379702 3.146071 17 6 0 0.639457 8.090032 2.151533 18 6 0 0.644365 9.487186 2.115840 19 6 0 1.402425 10.183572 3.044052 20 6 0 2.091589 9.477115 3.994457 21 6 0 2.493525 7.835870 6.495139 22 6 0 2.160702 7.110815 7.621919 23 6 0 1.773964 5.495166 9.386061 24 6 0 1.637726 6.843124 9.764811 25 6 0 1.283021 7.313429 11.110693 26 6 0 1.204610 6.432241 12.198332 27 6 0 0.867063 6.898771 13.459931 28 6 0 0.604316 8.263000 13.646521 29 6 0 0.682435 9.154115 12.566066 30 6 0 1.020333 8.677117 11.309804 31 6 0 0.256855 8.748330 14.945764 32 1 0 5.096228 8.049280 0.530111 33 1 0 4.570270 5.088906 3.412744 34 1 0 1.273186 6.296684 3.121392 35 1 0 0.015154 9.983931 1.376164 36 1 0 2.489328 8.913801 6.616443 37 1 0 1.638049 4.616489 10.003223 38 1 0 1.415180 5.375330 12.073870 39 1 0 0.808907 6.215295 14.300347 40 1 0 0.477627 10.208803 12.717428 41 1 0 1.083346 9.355907 10.466230 42 1 0 4.660302 8.537881 5.077459 43 1 0 4.934280 6.835966 5.538367 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.207355 0.000000 3 F 5.661034 5.447616 0.000000 4 O 2.787486 4.942679 4.243253 0.000000 5 H 2.819494 4.496549 4.577169 0.967132 0.000000 6 N 6.787500 5.089926 5.482503 4.137886 4.676798 7 N 6.465359 5.141421 3.517905 4.007003 4.646062 8 N 5.272672 5.257682 3.659439 2.862383 3.632781 9 N 2.609949 7.794470 4.733944 4.200101 4.264086 10 N 9.342029 14.878368 11.574405 11.708007 11.642956 11 C 7.212525 5.012504 4.716628 4.565135 5.118692 12 C 5.526372 5.216621 4.891480 2.987600 3.667553 13 C 4.214884 5.748454 2.999636 2.346370 3.198515 14 C 3.324673 4.905660 2.853064 1.410677 1.953394 15 C 4.577559 3.622224 2.366750 2.465423 2.543475 16 C 5.121684 2.352033 3.636831 2.781116 2.520617 17 C 6.434151 1.350900 4.097965 4.169129 3.856484 18 C 7.171074 2.377659 3.631606 5.060812 4.858989 19 C 6.805638 3.633775 2.374496 4.895085 4.875744 20 C 5.595793 4.076401 1.376691 3.769234 3.898577 21 C 2.816618 5.871379 2.861195 2.397735 2.692664 22 C 1.777366 6.776144 4.173525 2.859504 2.989750 23 C 1.683066 8.576776 6.590267 4.421172 4.385509 24 C 2.564199 8.723029 6.052664 4.889926 4.886224 25 C 3.991116 9.975221 7.058428 6.347959 6.319739 26 C 4.673733 11.086427 8.404185 7.289497 7.242973 27 C 6.053420 12.278438 9.422540 8.631532 8.574714 28 C 6.758826 12.467586 9.284503 9.123301 9.070553 29 C 6.316219 11.498530 8.091203 8.399380 8.361371 30 C 5.008786 10.221198 6.887528 7.015466 6.991339 31 C 8.182592 13.788940 10.530047 10.548193 10.487909 32 H 8.253767 5.244725 5.269727 5.581594 6.071234 33 H 4.967544 5.617713 5.502510 2.661326 3.334054 34 H 4.822621 2.565590 4.532883 2.427382 2.017497 35 H 8.186429 2.591497 4.546169 6.104925 5.844142 36 H 3.766099 6.152296 2.190059 3.379474 3.649437 37 H 2.418020 9.362083 7.659716 5.197318 5.119345 38 H 4.381110 11.132334 8.780045 7.129220 7.081792 39 H 6.739550 13.155721 10.444698 9.414503 9.349476 40 H 7.154560 11.841712 8.235348 9.035790 9.001115 41 H 4.966008 9.513710 5.958259 6.589530 6.582826 42 H 4.856188 6.198252 2.365043 3.300624 4.069877 43 H 3.842409 6.622583 3.921700 2.497068 3.445944 6 7 8 9 10 6 N 0.000000 7 N 2.262819 0.000000 8 N 2.188323 1.351526 0.000000 9 N 7.949156 6.870278 5.999168 0.000000 10 N 15.508413 14.278552 13.485793 7.598352 0.000000 11 C 1.359385 1.320306 2.080314 7.936069 15.439372 12 C 1.320684 2.207566 1.346134 6.759355 14.284810 13 C 3.587507 2.428288 1.438896 4.643676 12.066158 14 C 4.254696 3.352187 2.457250 3.772966 11.363055 15 C 4.242162 3.172467 2.844039 4.692917 12.122332 16 C 4.075130 3.662974 3.396944 5.668106 13.044110 17 C 4.672486 4.212004 4.343856 6.745109 13.906757 18 C 5.386715 4.399373 4.829542 6.996209 13.906936 19 C 5.487041 3.975981 4.440413 6.256274 13.078208 20 C 4.932645 3.318229 3.465535 5.101589 12.197728 21 C 5.696809 4.550097 3.747869 2.375001 9.921908 22 C 6.679400 5.785073 4.819914 1.343110 8.896317 23 C 8.419982 7.914911 6.774514 2.307058 7.766910 24 C 8.818001 7.954701 6.962577 1.336544 6.853181 25 C 10.239026 9.256522 8.323287 2.434499 5.384291 26 C 11.229458 10.405889 9.388096 3.711021 4.830677 27 C 12.549937 11.627411 10.658061 4.853782 3.507125 28 C 12.959083 11.820260 10.973097 5.054465 2.592742 29 C 12.119234 10.828921 10.084770 4.215248 3.508544 30 C 10.749459 9.510943 8.736189 2.830802 4.830326 31 C 14.363049 13.169599 12.354703 6.452552 1.162949 32 H 2.151649 2.099265 3.122608 8.870511 16.334724 33 H 2.152577 3.232410 2.130846 6.566298 14.002218 34 H 3.912060 4.066711 3.541905 5.860270 13.255608 35 H 6.165914 5.272622 5.822461 7.953668 14.650386 36 H 6.196150 4.694655 4.159820 2.551374 9.719784 37 H 9.151760 8.819535 7.624290 3.342693 7.697520 38 H 11.071475 10.454741 9.345855 4.067826 5.631030 39 H 13.346516 12.524713 11.505288 5.817402 3.488251 40 H 12.623287 11.187023 10.552047 4.857565 3.489868 41 H 10.159532 8.780995 8.115484 2.472526 5.650146 42 H 4.212848 2.499041 2.051654 4.719757 11.902940 43 H 4.004817 3.239808 2.080923 4.561239 11.807726 11 12 13 14 15 11 C 0.000000 12 C 2.088856 0.000000 13 C 3.460898 2.511807 0.000000 14 C 4.247667 3.193942 1.550248 0.000000 15 C 3.962121 3.580267 2.535393 1.559728 0.000000 16 C 4.014023 3.662464 3.533392 2.554976 1.397043 17 C 4.391568 4.606420 4.662814 3.826178 2.396234 18 C 4.762562 5.381580 5.048046 4.356639 2.797957 19 C 4.689323 5.305337 4.401066 3.862338 2.430946 20 C 4.270843 4.462808 3.142027 2.585250 1.395351 21 C 5.595938 4.598770 2.494844 1.476778 2.449901 22 C 6.763337 5.479465 3.539828 2.560197 3.654658 23 C 8.766671 7.145086 5.571961 4.717764 5.890734 24 C 8.954078 7.571538 5.631927 4.780110 5.810666 25 C 10.312275 8.996867 6.951626 6.149594 7.090295 26 C 11.412697 9.953046 8.040977 7.276337 8.304436 27 C 12.677748 11.279269 9.282600 8.538951 9.504085 28 C 12.944220 11.727421 9.566249 8.826819 9.651594 29 C 11.992585 10.936110 8.678025 7.931674 8.636402 30 C 10.651346 9.565444 7.339397 6.557791 7.301615 31 C 14.315964 13.136031 10.939552 10.221993 11.007238 32 H 1.081548 3.132860 4.448686 5.201233 4.707554 33 H 3.149177 1.079616 2.838420 3.303303 3.989426 34 H 4.211622 3.436133 3.765073 2.778238 2.177778 35 H 5.501222 6.310432 6.117792 5.444260 3.884936 36 H 5.862206 5.208494 2.918224 2.197173 2.685748 37 H 9.604736 7.872017 6.481874 5.666772 6.857028 38 H 11.380964 9.776925 8.059297 7.315675 8.442505 39 H 13.542643 12.059082 10.148615 9.424272 10.439956 40 H 12.389717 11.487089 9.153996 8.433345 9.007185 41 H 9.953809 9.033291 6.735788 5.953806 6.557712 42 H 3.750795 3.336936 1.087630 2.183743 2.840482 43 H 4.126497 2.786292 1.092393 2.158699 3.472496 16 17 18 19 20 16 C 0.000000 17 C 1.388488 0.000000 18 C 2.435292 1.397618 0.000000 19 C 2.807653 2.400337 1.386069 0.000000 20 C 2.397505 2.725629 2.371448 1.370145 0.000000 21 C 3.585058 4.729596 5.032345 4.314186 3.018053 22 C 4.566077 5.761786 6.185736 5.565400 4.331585 23 C 6.535679 7.769095 8.370683 7.895585 6.710156 24 C 6.649118 7.779031 8.153808 7.508832 6.359314 25 C 7.964913 9.015755 9.275801 8.562866 7.481720 26 C 9.102192 10.198325 10.550033 9.895072 8.795541 27 C 10.334073 11.373248 11.637779 10.934672 9.886481 28 C 10.560371 11.496343 11.595553 10.804532 9.841158 29 C 9.605430 10.468841 10.455602 9.604526 8.692671 30 C 8.270862 9.184969 9.237237 8.410592 7.436524 31 C 11.924376 12.816868 12.857023 12.042549 11.127826 32 H 4.659933 4.742728 4.939757 4.951695 4.802942 33 H 4.002987 5.103792 6.036519 6.010557 5.073324 34 H 1.083593 2.135026 3.403800 3.889805 3.398113 35 H 3.400196 2.139580 1.090771 2.178584 3.379927 36 H 3.976836 4.902657 4.897764 3.944066 2.711149 37 H 7.400759 8.643594 9.323192 8.915042 7.741876 38 H 9.150778 10.316207 10.801105 10.230198 9.086202 39 H 11.225566 12.293780 12.617233 11.950048 10.885592 40 H 10.014409 10.777454 10.627427 9.717514 8.901149 41 H 7.585273 8.422213 8.362952 7.474996 6.550961 42 H 4.046472 4.992875 5.079382 4.178134 2.941656 43 H 4.386144 5.611491 6.094755 5.468278 4.176148 21 22 23 24 25 21 C 0.000000 22 C 1.380619 0.000000 23 C 3.788680 2.423239 0.000000 24 C 3.522597 2.221969 1.406771 0.000000 25 C 4.800167 3.603182 2.553715 1.469150 0.000000 26 C 6.013143 4.724206 3.018467 2.505681 1.401998 27 C 7.213311 5.983381 4.403293 3.775040 2.421545 28 C 7.409036 6.328167 5.213492 4.260476 2.791549 29 C 6.471010 5.550220 4.969083 3.755036 2.422177 30 C 5.104801 4.165842 3.793885 2.476228 1.402960 31 C 8.789104 7.742403 6.617779 5.690245 4.221342 32 H 6.511617 7.732513 9.797386 9.934572 11.270791 33 H 4.621671 5.254644 6.607941 7.212894 8.661000 34 H 3.903908 4.658888 6.335557 6.675815 8.053745 35 H 6.079506 7.201918 9.348843 9.103120 10.173501 36 H 1.084743 2.090392 4.457533 3.863308 4.920838 37 H 4.837655 3.487898 1.082328 2.239363 2.937009 38 H 6.191876 4.836070 2.714296 2.745123 2.168271 39 H 8.147728 6.872460 5.059657 4.653192 3.406549 40 H 6.957840 6.196328 5.915816 4.625102 3.407852 41 H 4.479808 3.780376 4.068051 2.667096 2.151028 42 H 2.682826 3.841718 6.012746 5.829188 7.021768 43 H 2.805799 3.479866 5.156558 5.360051 6.679108 26 27 28 29 30 26 C 0.000000 27 C 1.386802 0.000000 28 C 2.410246 1.401775 0.000000 29 C 2.795800 2.433036 1.402702 0.000000 30 C 2.421344 2.794468 2.409317 1.385604 0.000000 31 C 3.716301 2.449678 1.429793 2.451274 3.715935 32 H 12.405921 13.652463 13.865898 12.867262 11.541615 33 H 9.503619 10.859803 11.425141 10.743579 9.372346 34 H 9.078211 10.364016 10.728100 9.885129 8.531148 35 H 11.452013 12.500455 12.404449 11.240452 10.069526 36 H 6.242285 7.316106 7.307448 6.222590 4.923576 37 H 2.881549 4.213320 5.257306 5.298247 4.310154 38 H 1.084846 2.131307 3.386645 3.880514 3.411963 39 H 2.149910 1.084814 2.159269 3.414732 3.879254 40 H 3.880772 3.414570 2.159957 1.084999 2.149883 41 H 3.400398 3.878987 3.396787 2.147268 1.084594 42 H 8.190382 9.345650 9.484482 8.501906 7.218787 43 H 7.643858 8.904907 9.301998 8.534668 7.212372 31 32 33 34 35 31 C 0.000000 32 H 15.222327 0.000000 33 H 12.845524 4.165335 0.000000 34 H 12.118551 4.939836 3.523404 0.000000 35 H 13.627882 5.502362 6.989850 4.268987 0.000000 36 H 8.624900 6.677332 5.405907 4.532515 5.892982 37 H 6.588515 10.652835 7.228797 7.093361 10.289283 38 H 4.578932 12.408001 9.222350 9.000884 11.732015 39 H 2.671627 14.538363 11.573958 11.188888 13.485813 40 H 2.673426 13.210817 11.381573 10.393339 11.352916 41 H 4.595483 10.795228 8.950843 7.958740 9.174135 42 H 10.808242 4.594250 3.830771 4.507962 6.112940 43 H 10.678697 5.155674 2.775427 4.419978 7.171570 36 37 38 39 40 36 H 0.000000 37 H 5.537314 0.000000 38 H 6.592274 2.216549 0.000000 39 H 8.315535 4.659285 2.455669 0.000000 40 H 6.553318 6.323565 4.965444 4.308537 0.000000 41 H 4.122269 4.794179 4.305765 4.963790 2.482382 42 H 2.687548 6.983873 8.335605 10.261058 8.868815 43 H 3.384884 5.977136 7.565073 9.704444 9.098171 41 42 43 41 H 0.000000 42 H 6.519404 0.000000 43 H 6.742673 1.784381 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3401750 0.0577694 0.0549409 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.1072360475 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2815.0624739730 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.00D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-19779.chk" B after Tr= 0.000034 -0.000020 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= 36582192. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2923. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1894 16. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2923. Iteration 1 A^-1*A deviation from orthogonality is 2.47D-15 for 1717 198. Error on total polarization charges = 0.01016 SCF Done: E(RAPFD) = -1753.59186300 A.U. after 5 cycles NFock= 5 Conv=0.41D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000607 -0.000000113 -0.000000363 2 9 0.000000065 0.000001391 -0.000000070 3 9 0.000000644 0.000000077 0.000000379 4 8 -0.000000404 0.000000133 -0.000000258 5 1 -0.000000464 0.000000386 -0.000000261 6 7 -0.000000264 0.000000030 -0.000000139 7 7 0.000000231 -0.000000053 0.000000161 8 7 -0.000000052 -0.000000174 -0.000000054 9 7 -0.000000028 -0.000000183 0.000000008 10 7 0.000000242 -0.000000710 0.000000178 11 6 0.000000068 0.000000016 0.000000078 12 6 -0.000000342 -0.000000094 -0.000000162 13 6 0.000000031 -0.000000282 0.000000034 14 6 -0.000000031 0.000000025 -0.000000029 15 6 0.000000172 0.000000454 0.000000076 16 6 -0.000000015 0.000000734 -0.000000042 17 6 0.000000219 0.000001047 0.000000069 18 6 0.000000555 0.000001090 0.000000253 19 6 0.000000755 0.000000710 0.000000386 20 6 0.000000648 0.000000461 0.000000195 21 6 0.000000069 -0.000000020 0.000000058 22 6 -0.000000109 -0.000000092 -0.000000060 23 6 -0.000000591 -0.000000253 -0.000000279 24 6 -0.000000239 -0.000000242 -0.000000146 25 6 -0.000000138 -0.000000357 -0.000000057 26 6 -0.000000406 -0.000000499 -0.000000159 27 6 -0.000000286 -0.000000568 -0.000000121 28 6 0.000000054 -0.000000542 0.000000060 29 6 0.000000299 -0.000000430 0.000000204 30 6 0.000000203 -0.000000312 0.000000139 31 6 0.000000165 -0.000000635 0.000000112 32 1 0.000000234 0.000000134 0.000000120 33 1 -0.000000598 -0.000000148 -0.000000316 34 1 -0.000000265 0.000000761 -0.000000191 35 1 0.000000726 0.000001350 0.000000290 36 1 0.000000351 -0.000000044 0.000000195 37 1 -0.000000838 -0.000000318 -0.000000413 38 1 -0.000000652 -0.000000526 -0.000000328 39 1 -0.000000483 -0.000000682 -0.000000217 40 1 0.000000582 -0.000000381 0.000000338 41 1 0.000000395 -0.000000218 0.000000226 42 1 0.000000283 -0.000000390 0.000000174 43 1 -0.000000180 -0.000000533 -0.000000066 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001391 RMS 0.000000402 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000065 RMS 0.000000016 Search for a local minimum. Step number 53 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 53 DE= -1.14D-11 DEPred=-1.90D-12 R= 5.99D+00 Trust test= 5.99D+00 RLast= 7.83D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 0 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00043 0.00333 0.00546 0.00648 0.01060 Eigenvalues --- 0.01184 0.01430 0.01563 0.01587 0.01795 Eigenvalues --- 0.01829 0.01857 0.01949 0.02014 0.02053 Eigenvalues --- 0.02065 0.02096 0.02124 0.02130 0.02165 Eigenvalues --- 0.02168 0.02183 0.02195 0.02202 0.02256 Eigenvalues --- 0.02309 0.02352 0.02423 0.02455 0.02492 Eigenvalues --- 0.02595 0.03893 0.04598 0.05442 0.05515 Eigenvalues --- 0.05684 0.06488 0.06594 0.07280 0.07412 Eigenvalues --- 0.07765 0.08453 0.09231 0.11747 0.12820 Eigenvalues --- 0.15176 0.15622 0.15784 0.15861 0.15968 Eigenvalues --- 0.16000 0.16004 0.16006 0.16017 0.16089 Eigenvalues --- 0.16153 0.16683 0.18889 0.21079 0.22010 Eigenvalues --- 0.22962 0.23059 0.23421 0.23748 0.23905 Eigenvalues --- 0.24102 0.24715 0.24869 0.24921 0.24995 Eigenvalues --- 0.25044 0.25625 0.25776 0.25892 0.26254 Eigenvalues --- 0.27347 0.30001 0.32734 0.34077 0.34376 Eigenvalues --- 0.34823 0.34921 0.35055 0.35285 0.35289 Eigenvalues --- 0.35315 0.35387 0.35409 0.35604 0.35751 Eigenvalues --- 0.35917 0.36255 0.36383 0.37920 0.40061 Eigenvalues --- 0.40944 0.41222 0.41519 0.41791 0.42346 Eigenvalues --- 0.43597 0.43963 0.44538 0.44820 0.45431 Eigenvalues --- 0.45959 0.46396 0.46611 0.46978 0.48181 Eigenvalues --- 0.48933 0.51549 0.52171 0.52501 0.53169 Eigenvalues --- 0.53572 0.54026 0.55464 0.56403 0.58001 Eigenvalues --- 0.59900 0.67318 1.26289 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 53 52 51 50 49 48 47 46 45 44 RFO step: Lambda=-4.43396552D-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: 0.35701 0.64299 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001579 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35873 -0.00000 0.00000 -0.00000 0.00000 3.35873 R2 3.18053 0.00000 0.00000 0.00000 0.00000 3.18053 R3 2.55283 -0.00000 0.00000 0.00000 0.00000 2.55283 R4 2.60157 -0.00000 -0.00000 -0.00000 -0.00000 2.60157 R5 1.82761 0.00000 0.00000 0.00000 0.00000 1.82761 R6 2.66579 -0.00000 -0.00000 -0.00000 -0.00000 2.66579 R7 2.56887 0.00000 -0.00000 -0.00000 -0.00000 2.56887 R8 2.49573 -0.00000 -0.00000 -0.00000 -0.00000 2.49573 R9 2.55401 -0.00000 -0.00000 -0.00000 -0.00000 2.55401 R10 2.49502 -0.00000 0.00000 0.00000 0.00000 2.49502 R11 2.54382 -0.00000 -0.00000 -0.00000 -0.00000 2.54382 R12 2.71912 -0.00000 -0.00000 -0.00000 -0.00000 2.71912 R13 2.53811 -0.00000 0.00000 -0.00000 0.00000 2.53811 R14 2.52570 -0.00000 -0.00000 -0.00000 -0.00000 2.52570 R15 2.19766 -0.00000 -0.00000 -0.00000 -0.00000 2.19766 R16 2.04383 -0.00000 -0.00000 -0.00000 -0.00000 2.04383 R17 2.04018 0.00000 0.00000 0.00000 0.00000 2.04018 R18 2.92954 -0.00000 -0.00000 -0.00000 -0.00000 2.92954 R19 2.05532 0.00000 -0.00000 -0.00000 -0.00000 2.05532 R20 2.06432 -0.00000 -0.00000 -0.00000 -0.00000 2.06432 R21 2.94746 -0.00000 -0.00000 -0.00000 -0.00000 2.94746 R22 2.79071 -0.00000 0.00000 0.00000 0.00000 2.79071 R23 2.64003 0.00000 0.00000 0.00000 0.00000 2.64003 R24 2.63683 -0.00000 -0.00000 -0.00000 -0.00000 2.63683 R25 2.62386 -0.00000 -0.00000 -0.00000 -0.00000 2.62386 R26 2.04769 0.00000 -0.00000 -0.00000 -0.00000 2.04769 R27 2.64112 0.00000 0.00000 0.00000 0.00000 2.64112 R28 2.61929 -0.00000 0.00000 -0.00000 -0.00000 2.61929 R29 2.06126 0.00000 0.00000 0.00000 0.00000 2.06126 R30 2.58920 -0.00000 -0.00000 -0.00000 -0.00000 2.58920 R31 2.60899 -0.00000 -0.00000 -0.00000 -0.00000 2.60899 R32 2.04987 0.00000 -0.00000 0.00000 -0.00000 2.04987 R33 2.65841 0.00000 -0.00000 0.00000 -0.00000 2.65841 R34 2.04530 0.00000 0.00000 0.00000 0.00000 2.04530 R35 2.77629 -0.00000 -0.00000 -0.00000 -0.00000 2.77629 R36 2.64939 0.00000 -0.00000 0.00000 -0.00000 2.64939 R37 2.65121 -0.00000 -0.00000 -0.00000 -0.00000 2.65121 R38 2.62068 -0.00000 0.00000 -0.00000 0.00000 2.62068 R39 2.05006 -0.00000 0.00000 -0.00000 0.00000 2.05006 R40 2.64897 -0.00000 0.00000 0.00000 0.00000 2.64897 R41 2.05000 -0.00000 0.00000 0.00000 0.00000 2.05000 R42 2.65072 -0.00000 0.00000 -0.00000 0.00000 2.65072 R43 2.70192 -0.00000 -0.00000 0.00000 0.00000 2.70192 R44 2.61841 -0.00000 0.00000 -0.00000 0.00000 2.61841 R45 2.05035 -0.00000 0.00000 0.00000 0.00000 2.05035 R46 2.04959 0.00000 0.00000 0.00000 0.00000 2.04959 A1 1.55080 -0.00000 -0.00000 -0.00000 -0.00000 1.55080 A2 1.90320 -0.00000 -0.00000 -0.00000 -0.00000 1.90320 A3 1.78726 -0.00000 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000097 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-3.943976D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.179896 5.338938 7.760169 2 9 0 -0.061042 7.397877 1.226796 3 9 0 2.934715 10.140175 4.857467 4 8 0 2.661479 5.911315 5.074924 5 1 0 1.713629 5.731437 5.007336 6 7 0 4.870036 6.188633 1.586734 7 7 0 4.825228 8.208541 2.605711 8 7 0 4.671882 7.215136 3.509177 9 7 0 1.846646 7.719291 8.777371 10 7 0 -0.025813 9.143479 16.002366 11 6 0 4.943380 7.541231 1.472597 12 6 0 4.690186 6.022826 2.884566 13 6 0 4.371247 7.507041 4.885706 14 6 0 2.860153 7.304908 5.166781 15 6 0 2.030701 8.087292 4.102526 16 6 0 1.298412 7.379708 3.146070 17 6 0 0.639460 8.090042 2.151532 18 6 0 0.644373 9.487196 2.115840 19 6 0 1.402436 10.183578 3.044053 20 6 0 2.091597 9.477118 3.994457 21 6 0 2.493525 7.835870 6.495139 22 6 0 2.160700 7.110815 7.621919 23 6 0 1.773960 5.495166 9.386060 24 6 0 1.637726 6.843125 9.764811 25 6 0 1.283022 7.313429 11.110693 26 6 0 1.204637 6.432245 12.198337 27 6 0 0.867091 6.898774 13.459936 28 6 0 0.604316 8.262999 13.646521 29 6 0 0.682407 9.154111 12.566061 30 6 0 1.020306 8.677113 11.309799 31 6 0 0.256853 8.748328 14.945764 32 1 0 5.096232 8.049273 0.530113 33 1 0 4.570259 5.088900 3.412743 34 1 0 1.273181 6.296691 3.121391 35 1 0 0.015165 9.983943 1.376164 36 1 0 2.489331 8.913801 6.616444 37 1 0 1.638042 4.616490 10.003222 38 1 0 1.415231 5.375339 12.073878 39 1 0 0.808956 6.215302 14.300356 40 1 0 0.477578 10.208795 12.717419 41 1 0 1.083298 9.355900 10.466221 42 1 0 4.660305 8.537873 5.077460 43 1 0 4.934276 6.835957 5.538367 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.207357 0.000000 3 F 5.661034 5.447616 0.000000 4 O 2.787486 4.942679 4.243253 0.000000 5 H 2.819494 4.496551 4.577169 0.967132 0.000000 6 N 6.787499 5.089927 5.482503 4.137886 4.676799 7 N 6.465358 5.141422 3.517905 4.007003 4.646063 8 N 5.272670 5.257682 3.659439 2.862382 3.632782 9 N 2.609949 7.794470 4.733944 4.200101 4.264085 10 N 9.342028 14.878368 11.574407 11.708006 11.642953 11 C 7.212524 5.012504 4.716628 4.565134 5.118694 12 C 5.526370 5.216621 4.891480 2.987600 3.667554 13 C 4.214882 5.748454 2.999636 2.346370 3.198515 14 C 3.324672 4.905660 2.853064 1.410677 1.953394 15 C 4.577560 3.622224 2.366750 2.465423 2.543475 16 C 5.121686 2.352033 3.636831 2.781116 2.520618 17 C 6.434153 1.350900 4.097965 4.169128 3.856485 18 C 7.171076 2.377659 3.631606 5.060812 4.858990 19 C 6.805640 3.633775 2.374496 4.895085 4.875744 20 C 5.595794 4.076401 1.376691 3.769234 3.898578 21 C 2.816617 5.871379 2.861195 2.397735 2.692663 22 C 1.777366 6.776145 4.173525 2.859504 2.989749 23 C 1.683066 8.576779 6.590267 4.421173 4.385509 24 C 2.564198 8.723030 6.052664 4.889926 4.886223 25 C 3.991116 9.975222 7.058429 6.347959 6.319738 26 C 4.673733 11.086437 8.404182 7.289497 7.242975 27 C 6.053420 12.278447 9.422538 8.631531 8.574716 28 C 6.758825 12.467586 9.284504 9.123301 9.070551 29 C 6.316218 11.498522 8.091207 8.399380 8.361366 30 C 5.008785 10.221189 6.887532 7.015465 6.991333 31 C 8.182592 13.788940 10.530049 10.548192 10.487906 32 H 8.253765 5.244726 5.269727 5.581594 6.071235 33 H 4.967542 5.617713 5.502510 2.661326 3.334054 34 H 4.822622 2.565590 4.532883 2.427381 2.017498 35 H 8.186431 2.591497 4.546169 6.104925 5.844143 36 H 3.766099 6.152295 2.190059 3.379474 3.649436 37 H 2.418021 9.362086 7.659716 5.197318 5.119345 38 H 4.381110 11.132351 8.780039 7.129219 7.081798 39 H 6.739550 13.155735 10.444694 9.414502 9.349480 40 H 7.154559 11.841697 8.235355 9.035789 9.001107 41 H 4.966007 9.513692 5.958267 6.589530 6.582816 42 H 4.856186 6.198252 2.365043 3.300624 4.069877 43 H 3.842406 6.622583 3.921700 2.497068 3.445943 6 7 8 9 10 6 N 0.000000 7 N 2.262819 0.000000 8 N 2.188323 1.351526 0.000000 9 N 7.949155 6.870278 5.999167 0.000000 10 N 15.508413 14.278553 13.485793 7.598352 0.000000 11 C 1.359385 1.320306 2.080313 7.936069 15.439373 12 C 1.320684 2.207566 1.346134 6.759354 14.284810 13 C 3.587507 2.428288 1.438896 4.643676 12.066159 14 C 4.254696 3.352187 2.457250 3.772966 11.363056 15 C 4.242162 3.172466 2.844039 4.692918 12.122333 16 C 4.075130 3.662975 3.396944 5.668106 13.044110 17 C 4.672486 4.212004 4.343856 6.745109 13.906757 18 C 5.386715 4.399373 4.829542 6.996210 13.906937 19 C 5.487040 3.975980 4.440413 6.256275 13.078210 20 C 4.932645 3.318229 3.465535 5.101590 12.197729 21 C 5.696809 4.550097 3.747869 2.375001 9.921908 22 C 6.679399 5.785072 4.819914 1.343110 8.896317 23 C 8.419981 7.914909 6.774512 2.307058 7.766909 24 C 8.818000 7.954700 6.962575 1.336544 6.853180 25 C 10.239025 9.256521 8.323286 2.434499 5.384291 26 C 11.229452 10.405882 9.388088 3.711019 4.830676 27 C 12.549932 11.627405 10.658055 4.853781 3.507125 28 C 12.959083 11.820261 10.973097 5.054465 2.592742 29 C 12.119237 10.828927 10.084775 4.215250 3.508544 30 C 10.749462 9.510949 8.736194 2.830804 4.830326 31 C 14.363049 13.169599 12.354704 6.452552 1.162949 32 H 2.151649 2.099265 3.122608 8.870511 16.334725 33 H 2.152577 3.232410 2.130846 6.566297 14.002217 34 H 3.912060 4.066712 3.541905 5.860271 13.255607 35 H 6.165914 5.272623 5.822461 7.953669 14.650387 36 H 6.196150 4.694655 4.159820 2.551374 9.719786 37 H 9.151759 8.819533 7.624288 3.342693 7.697517 38 H 11.071464 10.454727 9.345841 4.067823 5.631030 39 H 13.346508 12.524703 11.505278 5.817400 3.488251 40 H 12.623294 11.187034 10.552057 4.857567 3.489868 41 H 10.159540 8.781008 8.115496 2.472529 5.650146 42 H 4.212848 2.499041 2.051654 4.719756 11.902942 43 H 4.004817 3.239808 2.080923 4.561238 11.807727 11 12 13 14 15 11 C 0.000000 12 C 2.088856 0.000000 13 C 3.460898 2.511807 0.000000 14 C 4.247667 3.193941 1.550248 0.000000 15 C 3.962121 3.580266 2.535393 1.559728 0.000000 16 C 4.014024 3.662464 3.533392 2.554975 1.397043 17 C 4.391568 4.606420 4.662814 3.826178 2.396234 18 C 4.762562 5.381580 5.048046 4.356639 2.797957 19 C 4.689323 5.305336 4.401066 3.862338 2.430946 20 C 4.270843 4.462808 3.142027 2.585250 1.395351 21 C 5.595938 4.598770 2.494844 1.476778 2.449901 22 C 6.763336 5.479464 3.539827 2.560197 3.654658 23 C 8.766670 7.145084 5.571959 4.717764 5.890735 24 C 8.954077 7.571537 5.631926 4.780110 5.810666 25 C 10.312274 8.996866 6.951625 6.149594 7.090295 26 C 11.412691 9.953039 8.040968 7.276335 8.304439 27 C 12.677743 11.279264 9.282593 8.538950 9.504087 28 C 12.944220 11.727420 9.566249 8.826819 9.651595 29 C 11.992589 10.936114 8.678032 7.931675 8.636401 30 C 10.651350 9.565448 7.339404 6.557793 7.301614 31 C 14.315964 13.136031 10.939553 10.221993 11.007239 32 H 1.081548 3.132860 4.448686 5.201233 4.707554 33 H 3.149177 1.079616 2.838420 3.303302 3.989425 34 H 4.211622 3.436133 3.765073 2.778237 2.177778 35 H 5.501222 6.310432 6.117792 5.444260 3.884936 36 H 5.862206 5.208494 2.918225 2.197173 2.685747 37 H 9.604735 7.872015 6.481872 5.666772 6.857030 38 H 11.380953 9.776913 8.059281 7.315670 8.442508 39 H 13.542634 12.059074 10.148603 9.424269 10.439959 40 H 12.389725 11.487097 9.154008 8.433348 9.007183 41 H 9.953819 9.033300 6.735803 5.953809 6.557709 42 H 3.750795 3.336936 1.087630 2.183743 2.840482 43 H 4.126497 2.786292 1.092393 2.158699 3.472496 16 17 18 19 20 16 C 0.000000 17 C 1.388488 0.000000 18 C 2.435292 1.397618 0.000000 19 C 2.807653 2.400337 1.386069 0.000000 20 C 2.397505 2.725629 2.371448 1.370145 0.000000 21 C 3.585058 4.729596 5.032345 4.314186 3.018054 22 C 4.566077 5.761786 6.185736 5.565401 4.331586 23 C 6.535681 7.769097 8.370686 7.895587 6.710158 24 C 6.649119 7.779032 8.153810 7.508833 6.359316 25 C 7.964914 9.015756 9.275803 8.562867 7.481721 26 C 9.102198 10.198333 10.550041 9.895076 8.795543 27 C 10.334078 11.373255 11.637785 10.934677 9.886484 28 C 10.560371 11.496343 11.595554 10.804534 9.841159 29 C 9.605425 10.468834 10.455597 9.604524 8.692672 30 C 8.270857 9.184963 9.237231 8.410590 7.436524 31 C 11.924376 12.816868 12.857024 12.042551 11.127828 32 H 4.659933 4.742729 4.939757 4.951694 4.802942 33 H 4.002987 5.103792 6.036518 6.010556 5.073324 34 H 1.083593 2.135026 3.403800 3.889805 3.398112 35 H 3.400196 2.139580 1.090771 2.178584 3.379927 36 H 3.976835 4.902656 4.897763 3.944065 2.711149 37 H 7.400760 8.643596 9.323194 8.915044 7.741878 38 H 9.150787 10.316220 10.801117 10.230204 9.086204 39 H 11.225574 12.293791 12.617243 11.950055 10.885594 40 H 10.014401 10.777443 10.627418 9.717511 8.901150 41 H 7.585263 8.422199 8.362940 7.474990 6.550961 42 H 4.046472 4.992875 5.079382 4.178134 2.941655 43 H 4.386144 5.611491 6.094755 5.468278 4.176148 21 22 23 24 25 21 C 0.000000 22 C 1.380619 0.000000 23 C 3.788680 2.423239 0.000000 24 C 3.522597 2.221969 1.406771 0.000000 25 C 4.800167 3.603182 2.553715 1.469150 0.000000 26 C 6.013140 4.724205 3.018467 2.505681 1.401998 27 C 7.213310 5.983380 4.403293 3.775040 2.421545 28 C 7.409036 6.328167 5.213491 4.260476 2.791549 29 C 6.471012 5.550221 4.969081 3.755036 2.422177 30 C 5.104803 4.165843 3.793883 2.476228 1.402959 31 C 8.789104 7.742403 6.617778 5.690245 4.221342 32 H 6.511617 7.732513 9.797385 9.934571 11.270790 33 H 4.621670 5.254643 6.607939 7.212893 8.660999 34 H 3.903907 4.658888 6.335559 6.675816 8.053745 35 H 6.079506 7.201919 9.348846 9.103122 10.173503 36 H 1.084743 2.090392 4.457533 3.863308 4.920838 37 H 4.837655 3.487899 1.082328 2.239363 2.937008 38 H 6.191871 4.836067 2.714298 2.745122 2.168271 39 H 8.147726 6.872459 5.059658 4.653192 3.406549 40 H 6.957843 6.196330 5.915814 4.625102 3.407851 41 H 4.479813 3.780378 4.068049 2.667096 2.151028 42 H 2.682826 3.841717 6.012744 5.829186 7.021767 43 H 2.805799 3.479865 5.156555 5.360049 6.679106 26 27 28 29 30 26 C 0.000000 27 C 1.386802 0.000000 28 C 2.410246 1.401775 0.000000 29 C 2.795800 2.433036 1.402702 0.000000 30 C 2.421344 2.794468 2.409317 1.385604 0.000000 31 C 3.716301 2.449678 1.429793 2.451274 3.715935 32 H 12.405915 13.652458 13.865899 12.867267 11.541620 33 H 9.503612 10.859797 11.425140 10.743582 9.372349 34 H 9.078217 10.364021 10.728099 9.885123 8.531142 35 H 11.452023 12.500464 12.404451 11.240446 10.069519 36 H 6.242282 7.316104 7.307449 6.222593 4.923580 37 H 2.881551 4.213320 5.257304 5.298244 4.310151 38 H 1.084846 2.131307 3.386646 3.880514 3.411963 39 H 2.149911 1.084814 2.159269 3.414732 3.879254 40 H 3.880772 3.414570 2.159957 1.084999 2.149883 41 H 3.400398 3.878987 3.396787 2.147268 1.084594 42 H 8.190372 9.345642 9.484482 8.501915 7.218797 43 H 7.643846 8.904897 9.301998 8.534677 7.212381 31 32 33 34 35 31 C 0.000000 32 H 15.222328 0.000000 33 H 12.845523 4.165335 0.000000 34 H 12.118550 4.939836 3.523404 0.000000 35 H 13.627883 5.502363 6.989849 4.268987 0.000000 36 H 8.624901 6.677332 5.405907 4.532514 5.892982 37 H 6.588512 10.652834 7.228795 7.093363 10.289286 38 H 4.578932 12.407990 9.222338 9.000895 11.732029 39 H 2.671627 14.538356 11.573949 11.188896 13.485826 40 H 2.673426 13.210826 11.381580 10.393330 11.352905 41 H 4.595483 10.795237 8.950851 7.958728 9.174120 42 H 10.808242 4.594250 3.830771 4.507962 6.112941 43 H 10.678697 5.155674 2.775427 4.419978 7.171570 36 37 38 39 40 36 H 0.000000 37 H 5.537314 0.000000 38 H 6.592268 2.216555 0.000000 39 H 8.315532 4.659286 2.455669 0.000000 40 H 6.553324 6.323561 4.965444 4.308537 0.000000 41 H 4.122276 4.794175 4.305764 4.963790 2.482382 42 H 2.687549 6.983871 8.335586 10.261045 8.868831 43 H 3.384885 5.977133 7.565051 9.704429 9.098186 41 42 43 41 H 0.000000 42 H 6.519424 0.000000 43 H 6.742691 1.784381 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3401751 0.0577694 0.0549409 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.1072616021 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2815.0624995175 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.00D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-19779.chk" B after Tr= -0.000022 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= 36582192. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2535. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2888 229. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2535. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2888 229. Error on total polarization charges = 0.01016 SCF Done: E(RAPFD) = -1753.59186300 A.U. after 5 cycles NFock= 5 Conv=0.31D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000604 -0.000000123 -0.000000311 2 9 0.000000050 0.000001380 -0.000000067 3 9 0.000000708 0.000000089 0.000000374 4 8 -0.000000406 0.000000129 -0.000000226 5 1 -0.000000453 0.000000385 -0.000000270 6 7 -0.000000271 0.000000043 -0.000000151 7 7 0.000000238 -0.000000091 0.000000134 8 7 -0.000000038 -0.000000176 -0.000000009 9 7 0.000000002 -0.000000179 0.000000014 10 7 0.000000247 -0.000000708 0.000000178 11 6 0.000000083 0.000000038 0.000000042 12 6 -0.000000337 -0.000000094 -0.000000176 13 6 0.000000012 -0.000000291 0.000000028 14 6 -0.000000045 0.000000068 -0.000000030 15 6 0.000000183 0.000000423 0.000000072 16 6 0.000000015 0.000000756 -0.000000042 17 6 0.000000214 0.000001071 0.000000041 18 6 0.000000581 0.000001071 0.000000239 19 6 0.000000744 0.000000750 0.000000348 20 6 0.000000541 0.000000425 0.000000267 21 6 0.000000072 -0.000000029 0.000000039 22 6 -0.000000139 -0.000000102 -0.000000068 23 6 -0.000000590 -0.000000246 -0.000000306 24 6 -0.000000248 -0.000000269 -0.000000110 25 6 -0.000000146 -0.000000360 -0.000000053 26 6 -0.000000397 -0.000000493 -0.000000187 27 6 -0.000000298 -0.000000590 -0.000000121 28 6 0.000000060 -0.000000543 0.000000064 29 6 0.000000311 -0.000000403 0.000000190 30 6 0.000000210 -0.000000326 0.000000129 31 6 0.000000156 -0.000000629 0.000000142 32 1 0.000000233 0.000000131 0.000000117 33 1 -0.000000592 -0.000000137 -0.000000309 34 1 -0.000000271 0.000000766 -0.000000198 35 1 0.000000724 0.000001340 0.000000300 36 1 0.000000351 -0.000000043 0.000000192 37 1 -0.000000832 -0.000000295 -0.000000430 38 1 -0.000000671 -0.000000531 -0.000000324 39 1 -0.000000492 -0.000000687 -0.000000216 40 1 0.000000584 -0.000000375 0.000000341 41 1 0.000000401 -0.000000217 0.000000231 42 1 0.000000281 -0.000000396 0.000000178 43 1 -0.000000171 -0.000000532 -0.000000056 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001380 RMS 0.000000402 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000012 RMS 0.000000003 Search for a local minimum. Step number 54 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 54 DE= 1.36D-12 DEPred=-3.94D-12 R=-3.46D-01 Trust test=-3.46D-01 RLast= 5.04D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 0 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00057 0.00309 0.00545 0.00640 0.01050 Eigenvalues --- 0.01178 0.01430 0.01562 0.01587 0.01795 Eigenvalues --- 0.01829 0.01857 0.01928 0.02014 0.02054 Eigenvalues --- 0.02065 0.02096 0.02124 0.02130 0.02164 Eigenvalues --- 0.02167 0.02183 0.02196 0.02202 0.02262 Eigenvalues --- 0.02316 0.02348 0.02420 0.02456 0.02484 Eigenvalues --- 0.02597 0.03854 0.04609 0.05439 0.05516 Eigenvalues --- 0.05684 0.06508 0.06599 0.07291 0.07399 Eigenvalues --- 0.07763 0.08454 0.09224 0.11729 0.12800 Eigenvalues --- 0.15079 0.15597 0.15788 0.15849 0.15966 Eigenvalues --- 0.16000 0.16003 0.16006 0.16014 0.16086 Eigenvalues --- 0.16153 0.16674 0.18858 0.21105 0.22007 Eigenvalues --- 0.22965 0.23060 0.23416 0.23746 0.23889 Eigenvalues --- 0.24093 0.24703 0.24839 0.24921 0.24984 Eigenvalues --- 0.25012 0.25602 0.25656 0.25894 0.26198 Eigenvalues --- 0.27266 0.29978 0.32739 0.34078 0.34374 Eigenvalues --- 0.34747 0.34912 0.35053 0.35285 0.35290 Eigenvalues --- 0.35315 0.35386 0.35397 0.35598 0.35753 Eigenvalues --- 0.35913 0.36184 0.36370 0.37809 0.39994 Eigenvalues --- 0.40885 0.41215 0.41482 0.41768 0.42344 Eigenvalues --- 0.43582 0.43804 0.44534 0.44733 0.45425 Eigenvalues --- 0.45950 0.46343 0.46598 0.46963 0.48159 Eigenvalues --- 0.48947 0.51524 0.52168 0.52463 0.53074 Eigenvalues --- 0.53538 0.53965 0.55429 0.56366 0.57918 Eigenvalues --- 0.59905 0.67294 1.26243 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 54 53 52 51 50 49 48 47 46 45 RFO step: Lambda=-2.44869327D-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= 5.67810405D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001307 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35873 -0.00000 0.00000 -0.00000 -0.00000 3.35873 R2 3.18053 -0.00000 0.00000 -0.00000 -0.00000 3.18053 R3 2.55283 0.00000 0.00000 -0.00000 -0.00000 2.55283 R4 2.60157 0.00000 0.00000 0.00000 0.00000 2.60157 R5 1.82761 0.00000 0.00000 -0.00000 -0.00000 1.82761 R6 2.66579 -0.00000 0.00000 0.00000 0.00000 2.66579 R7 2.56887 -0.00000 0.00000 0.00000 0.00000 2.56887 R8 2.49573 0.00000 0.00000 0.00000 0.00000 2.49573 R9 2.55401 0.00000 0.00000 0.00000 0.00000 2.55401 R10 2.49502 -0.00000 0.00000 -0.00000 -0.00000 2.49502 R11 2.54382 -0.00000 0.00000 0.00000 0.00000 2.54382 R12 2.71912 0.00000 0.00000 0.00000 0.00000 2.71912 R13 2.53811 0.00000 0.00000 -0.00000 -0.00000 2.53811 R14 2.52570 0.00000 0.00000 0.00000 0.00000 2.52570 R15 2.19766 -0.00000 0.00000 0.00000 0.00000 2.19766 R16 2.04383 -0.00000 0.00000 0.00000 0.00000 2.04383 R17 2.04018 0.00000 0.00000 -0.00000 -0.00000 2.04018 R18 2.92954 0.00000 0.00000 0.00000 0.00000 2.92954 R19 2.05532 -0.00000 0.00000 0.00000 0.00000 2.05532 R20 2.06432 0.00000 0.00000 0.00000 0.00000 2.06432 R21 2.94746 -0.00000 0.00000 0.00000 0.00000 2.94746 R22 2.79071 -0.00000 0.00000 -0.00000 -0.00000 2.79071 R23 2.64003 -0.00000 0.00000 0.00000 0.00000 2.64003 R24 2.63683 0.00000 0.00000 0.00000 0.00000 2.63683 R25 2.62386 0.00000 0.00000 0.00000 0.00000 2.62386 R26 2.04769 -0.00000 0.00000 0.00000 0.00000 2.04769 R27 2.64112 -0.00000 0.00000 -0.00000 -0.00000 2.64112 R28 2.61929 0.00000 0.00000 0.00000 0.00000 2.61929 R29 2.06126 -0.00000 0.00000 -0.00000 -0.00000 2.06126 R30 2.58920 0.00000 0.00000 0.00000 0.00000 2.58920 R31 2.60899 0.00000 0.00000 0.00000 0.00000 2.60899 R32 2.04987 0.00000 0.00000 0.00000 0.00000 2.04987 R33 2.65841 -0.00000 0.00000 0.00000 0.00000 2.65841 R34 2.04530 -0.00000 0.00000 -0.00000 -0.00000 2.04530 R35 2.77629 -0.00000 0.00000 0.00000 0.00000 2.77629 R36 2.64939 -0.00000 0.00000 0.00000 0.00000 2.64939 R37 2.65121 -0.00000 0.00000 0.00000 0.00000 2.65121 R38 2.62068 0.00000 0.00000 -0.00000 -0.00000 2.62068 R39 2.05006 -0.00000 0.00000 -0.00000 -0.00000 2.05006 R40 2.64897 0.00000 0.00000 -0.00000 -0.00000 2.64897 R41 2.05000 0.00000 0.00000 -0.00000 -0.00000 2.05000 R42 2.65072 0.00000 0.00000 -0.00000 -0.00000 2.65072 R43 2.70192 0.00000 0.00000 0.00000 0.00000 2.70192 R44 2.61841 0.00000 0.00000 -0.00000 -0.00000 2.61841 R45 2.05035 0.00000 0.00000 -0.00000 -0.00000 2.05035 R46 2.04959 -0.00000 0.00000 -0.00000 -0.00000 2.04959 A1 1.55080 0.00000 0.00000 0.00000 0.00000 1.55080 A2 1.90320 0.00000 0.00000 0.00000 0.00000 1.90320 A3 1.78726 -0.00000 0.00000 0.00000 0.00000 1.78726 A4 1.78478 0.00000 0.00000 0.00000 0.00000 1.78478 A5 1.91698 -0.00000 0.00000 -0.00000 -0.00000 1.91698 A6 2.11075 -0.00000 0.00000 0.00000 0.00000 2.11075 A7 2.24775 0.00000 0.00000 0.00000 0.00000 2.24775 A8 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-0.00002 -0.00002 0.13867 D82 -3.00562 -0.00000 0.00000 -0.00002 -0.00002 -3.00564 D83 -3.14093 0.00000 0.00000 -0.00000 -0.00000 -3.14093 D84 0.01085 -0.00000 0.00000 -0.00000 -0.00000 0.01085 D85 0.00338 0.00000 0.00000 -0.00000 -0.00000 0.00338 D86 -3.12802 -0.00000 0.00000 -0.00000 -0.00000 -3.12802 D87 3.14107 0.00000 0.00000 0.00000 0.00000 3.14108 D88 0.00119 -0.00000 0.00000 -0.00000 -0.00000 0.00119 D89 -0.00318 0.00000 0.00000 0.00000 0.00000 -0.00318 D90 3.14012 -0.00000 0.00000 0.00000 0.00000 3.14012 D91 -0.00137 -0.00000 0.00000 -0.00000 -0.00000 -0.00137 D92 -3.13952 -0.00000 0.00000 -0.00000 -0.00000 -3.13952 D93 3.13025 -0.00000 0.00000 0.00000 0.00000 3.13025 D94 -0.00790 0.00000 0.00000 0.00000 0.00000 -0.00790 D95 -0.00089 0.00000 0.00000 0.00000 0.00000 -0.00089 D96 -3.14085 0.00000 0.00000 0.00000 0.00000 -3.14085 D97 3.13728 0.00000 0.00000 0.00000 0.00000 3.13728 D98 -0.00268 0.00000 0.00000 0.00000 0.00000 -0.00268 D99 0.00110 0.00000 0.00000 -0.00000 -0.00000 0.00110 D100 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D101 3.14105 0.00000 0.00000 -0.00000 -0.00000 3.14105 D102 -0.00184 0.00000 0.00000 0.00000 0.00000 -0.00184 D103 0.00095 -0.00000 0.00000 -0.00000 -0.00000 0.00095 D104 3.14082 0.00000 0.00000 0.00000 0.00000 3.14082 D105 -3.13933 -0.00000 0.00000 -0.00000 -0.00000 -3.13933 D106 0.00054 0.00000 0.00000 -0.00000 -0.00000 0.00054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000080 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-5.215403D-13 Optimization completed on the basis of negligible forces. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,22) 1.7774 -DE/DX = 0.0 ! ! R2 R(1,23) 1.6831 -DE/DX = 0.0 ! ! R3 R(2,17) 1.3509 -DE/DX = 0.0 ! ! R4 R(3,20) 1.3767 -DE/DX = 0.0 ! ! R5 R(4,5) 0.9671 -DE/DX = 0.0 ! ! R6 R(4,14) 1.4107 -DE/DX = 0.0 ! ! R7 R(6,11) 1.3594 -DE/DX = 0.0 ! ! R8 R(6,12) 1.3207 -DE/DX = 0.0 ! ! R9 R(7,8) 1.3515 -DE/DX = 0.0 ! ! R10 R(7,11) 1.3203 -DE/DX = 0.0 ! ! R11 R(8,12) 1.3461 -DE/DX = 0.0 ! ! R12 R(8,13) 1.4389 -DE/DX = 0.0 ! ! R13 R(9,22) 1.3431 -DE/DX = 0.0 ! ! R14 R(9,24) 1.3365 -DE/DX = 0.0 ! ! R15 R(10,31) 1.1629 -DE/DX = 0.0 ! ! R16 R(11,32) 1.0815 -DE/DX = 0.0 ! ! R17 R(12,33) 1.0796 -DE/DX = 0.0 ! ! R18 R(13,14) 1.5502 -DE/DX = 0.0 ! ! R19 R(13,42) 1.0876 -DE/DX = 0.0 ! ! R20 R(13,43) 1.0924 -DE/DX = 0.0 ! ! R21 R(14,15) 1.5597 -DE/DX = 0.0 ! ! R22 R(14,21) 1.4768 -DE/DX = 0.0 ! ! R23 R(15,16) 1.397 -DE/DX = 0.0 ! ! R24 R(15,20) 1.3954 -DE/DX = 0.0 ! ! R25 R(16,17) 1.3885 -DE/DX = 0.0 ! ! R26 R(16,34) 1.0836 -DE/DX = 0.0 ! ! R27 R(17,18) 1.3976 -DE/DX = 0.0 ! ! R28 R(18,19) 1.3861 -DE/DX = 0.0 ! ! R29 R(18,35) 1.0908 -DE/DX = 0.0 ! ! R30 R(19,20) 1.3701 -DE/DX = 0.0 ! ! R31 R(21,22) 1.3806 -DE/DX = 0.0 ! ! R32 R(21,36) 1.0847 -DE/DX = 0.0 ! ! R33 R(23,24) 1.4068 -DE/DX = 0.0 ! ! R34 R(23,37) 1.0823 -DE/DX = 0.0 ! ! R35 R(24,25) 1.4691 -DE/DX = 0.0 ! ! R36 R(25,26) 1.402 -DE/DX = 0.0 ! ! R37 R(25,30) 1.403 -DE/DX = 0.0 ! ! R38 R(26,27) 1.3868 -DE/DX = 0.0 ! ! R39 R(26,38) 1.0848 -DE/DX = 0.0 ! ! R40 R(27,28) 1.4018 -DE/DX = 0.0 ! ! R41 R(27,39) 1.0848 -DE/DX = 0.0 ! ! R42 R(28,29) 1.4027 -DE/DX = 0.0 ! ! R43 R(28,31) 1.4298 -DE/DX = 0.0 ! ! R44 R(29,30) 1.3856 -DE/DX = 0.0 ! ! R45 R(29,40) 1.085 -DE/DX = 0.0 ! ! R46 R(30,41) 1.0846 -DE/DX = 0.0 ! ! A1 A(22,1,23) 88.854 -DE/DX = 0.0 ! ! A2 A(5,4,14) 109.0454 -DE/DX = 0.0 ! ! A3 A(11,6,12) 102.4024 -DE/DX = 0.0 ! ! A4 A(8,7,11) 102.2606 -DE/DX = 0.0 ! ! A5 A(7,8,12) 109.8351 -DE/DX = 0.0 ! ! A6 A(7,8,13) 120.9372 -DE/DX = 0.0 ! ! A7 A(12,8,13) 128.7864 -DE/DX = 0.0 ! ! A8 A(22,9,24) 112.0331 -DE/DX = 0.0 ! ! A9 A(6,11,7) 115.2147 -DE/DX = 0.0 ! ! A10 A(6,11,32) 123.2423 -DE/DX = 0.0 ! ! A11 A(7,11,32) 121.5407 -DE/DX = 0.0 ! ! A12 A(6,12,8) 110.2811 -DE/DX = 0.0 ! ! A13 A(6,12,33) 127.1924 -DE/DX = 0.0 ! ! A14 A(8,12,33) 122.5265 -DE/DX = 0.0 ! ! A15 A(8,13,14) 110.5275 -DE/DX = 0.0 ! ! A16 A(8,13,42) 107.7827 -DE/DX = 0.0 ! ! A17 A(8,13,43) 109.8313 -DE/DX = 0.0 ! ! A18 A(14,13,42) 110.5282 -DE/DX = 0.0 ! ! A19 A(14,13,43) 108.2984 -DE/DX = 0.0 ! ! A20 A(42,13,43) 109.8726 -DE/DX = 0.0 ! ! A21 A(4,14,13) 104.731 -DE/DX = 0.0 ! ! A22 A(4,14,15) 112.0994 -DE/DX = 0.0 ! ! A23 A(4,14,21) 112.259 -DE/DX = 0.0 ! ! A24 A(13,14,15) 109.2228 -DE/DX = 0.0 ! ! A25 A(13,14,21) 110.9897 -DE/DX = 0.0 ! ! A26 A(15,14,21) 107.5406 -DE/DX = 0.0 ! ! A27 A(14,15,16) 119.4612 -DE/DX = 0.0 ! ! A28 A(14,15,20) 121.956 -DE/DX = 0.0 ! ! A29 A(16,15,20) 118.3159 -DE/DX = 0.0 ! ! A30 A(15,16,17) 118.6875 -DE/DX = 0.0 ! ! A31 A(15,16,34) 122.2772 -DE/DX = 0.0 ! ! A32 A(17,16,34) 118.9439 -DE/DX = 0.0 ! ! A33 A(2,17,16) 118.3126 -DE/DX = 0.0 ! ! A34 A(2,17,18) 119.7716 -DE/DX = 0.0 ! ! A35 A(16,17,18) 121.8733 -DE/DX = 0.0 ! ! A36 A(17,18,19) 119.1481 -DE/DX = 0.0 ! ! A37 A(17,18,35) 118.0699 -DE/DX = 0.0 ! ! A38 A(19,18,35) 122.7383 -DE/DX = 0.0 ! ! A39 A(18,19,20) 118.722 -DE/DX = 0.0 ! ! A40 A(3,20,15) 117.2517 -DE/DX = 0.0 ! ! A41 A(3,20,19) 119.6392 -DE/DX = 0.0 ! ! A42 A(15,20,19) 123.0479 -DE/DX = 0.0 ! ! A43 A(14,21,22) 127.2393 -DE/DX = 0.0 ! ! A44 A(14,21,36) 117.3118 -DE/DX = 0.0 ! ! A45 A(22,21,36) 115.4466 -DE/DX = 0.0 ! ! A46 A(1,22,9) 112.7832 -DE/DX = 0.0 ! ! A47 A(1,22,21) 125.7623 -DE/DX = 0.0 ! ! A48 A(9,22,21) 121.3699 -DE/DX = 0.0 ! ! A49 A(1,23,24) 111.8629 -DE/DX = 0.0 ! ! A50 A(1,23,37) 120.3829 -DE/DX = 0.0 ! ! A51 A(24,23,37) 127.7499 -DE/DX = 0.0 ! ! A52 A(9,24,23) 114.4621 -DE/DX = 0.0 ! ! A53 A(9,24,25) 120.3114 -DE/DX = 0.0 ! ! A54 A(23,24,25) 125.2231 -DE/DX = 0.0 ! ! A55 A(24,25,26) 121.5328 -DE/DX = 0.0 ! ! A56 A(24,25,30) 119.1029 -DE/DX = 0.0 ! ! A57 A(26,25,30) 119.3641 -DE/DX = 0.0 ! ! A58 A(25,26,27) 120.5249 -DE/DX = 0.0 ! ! A59 A(25,26,38) 120.8291 -DE/DX = 0.0 ! ! A60 A(27,26,38) 118.6435 -DE/DX = 0.0 ! ! A61 A(26,27,28) 119.6112 -DE/DX = 0.0 ! ! A62 A(26,27,39) 120.3889 -DE/DX = 0.0 ! ! A63 A(28,27,39) 119.9996 -DE/DX = 0.0 ! ! A64 A(27,28,29) 120.3513 -DE/DX = 0.0 ! ! A65 A(27,28,31) 119.7922 -DE/DX = 0.0 ! ! A66 A(29,28,31) 119.8565 -DE/DX = 0.0 ! ! A67 A(28,29,30) 119.5542 -DE/DX = 0.0 ! ! A68 A(28,29,40) 119.9715 -DE/DX = 0.0 ! ! A69 A(30,29,40) 120.4742 -DE/DX = 0.0 ! ! A70 A(25,30,29) 120.594 -DE/DX = 0.0 ! ! A71 A(25,30,41) 119.148 -DE/DX = 0.0 ! ! A72 A(29,30,41) 120.2579 -DE/DX = 0.0 ! ! A73 L(10,31,28,39,-1) 180.0214 -DE/DX = 0.0 ! ! A74 L(10,31,28,39,-2) 179.9989 -DE/DX = 0.0 ! ! D1 D(23,1,22,9) -0.4762 -DE/DX = 0.0 ! ! D2 D(23,1,22,21) 176.1965 -DE/DX = 0.0 ! ! D3 D(22,1,23,24) 0.0941 -DE/DX = 0.0 ! ! D4 D(22,1,23,37) 179.4012 -DE/DX = 0.0 ! ! D5 D(5,4,14,13) -165.2133 -DE/DX = 0.0 ! ! D6 D(5,4,14,15) -46.9069 -DE/DX = 0.0 ! ! D7 D(5,4,14,21) 74.2687 -DE/DX = 0.0 ! ! D8 D(12,6,11,7) 0.188 -DE/DX = 0.0 ! ! D9 D(12,6,11,32) 179.65 -DE/DX = 0.0 ! ! D10 D(11,6,12,8) -0.6094 -DE/DX = 0.0 ! ! D11 D(11,6,12,33) 179.3745 -DE/DX = 0.0 ! ! D12 D(11,7,8,12) -0.6666 -DE/DX = 0.0 ! ! D13 D(11,7,8,13) -173.683 -DE/DX = 0.0 ! ! D14 D(8,7,11,6) 0.2955 -DE/DX = 0.0 ! ! D15 D(8,7,11,32) -179.1766 -DE/DX = 0.0 ! ! D16 D(7,8,12,6) 0.846 -DE/DX = 0.0 ! ! D17 D(7,8,12,33) -179.1387 -DE/DX = 0.0 ! ! D18 D(13,8,12,6) 173.1573 -DE/DX = 0.0 ! ! D19 D(13,8,12,33) -6.8274 -DE/DX = 0.0 ! ! D20 D(7,8,13,14) 100.5711 -DE/DX = 0.0 ! ! D21 D(7,8,13,42) -20.3145 -DE/DX = 0.0 ! ! D22 D(7,8,13,43) -139.9947 -DE/DX = 0.0 ! ! D23 D(12,8,13,14) -70.9916 -DE/DX = 0.0 ! ! D24 D(12,8,13,42) 168.1228 -DE/DX = 0.0 ! ! D25 D(12,8,13,43) 48.4426 -DE/DX = 0.0 ! ! D26 D(24,9,22,1) 0.7389 -DE/DX = 0.0 ! ! D27 D(24,9,22,21) -176.0991 -DE/DX = 0.0 ! ! D28 D(22,9,24,23) -0.678 -DE/DX = 0.0 ! ! D29 D(22,9,24,25) 179.9583 -DE/DX = 0.0 ! ! D30 D(8,13,14,4) 69.1448 -DE/DX = 0.0 ! ! D31 D(8,13,14,15) -51.0968 -DE/DX = 0.0 ! ! D32 D(8,13,14,21) -169.4977 -DE/DX = 0.0 ! ! D33 D(42,13,14,4) -171.6176 -DE/DX = 0.0 ! ! D34 D(42,13,14,15) 68.1408 -DE/DX = 0.0 ! ! D35 D(42,13,14,21) -50.2601 -DE/DX = 0.0 ! ! D36 D(43,13,14,4) -51.2109 -DE/DX = 0.0 ! ! D37 D(43,13,14,15) -171.4525 -DE/DX = 0.0 ! ! D38 D(43,13,14,21) 70.1467 -DE/DX = 0.0 ! ! D39 D(4,14,15,16) -4.8867 -DE/DX = 0.0 ! ! D40 D(4,14,15,20) -178.85 -DE/DX = 0.0 ! ! D41 D(13,14,15,16) 110.7224 -DE/DX = 0.0 ! ! D42 D(13,14,15,20) -63.2408 -DE/DX = 0.0 ! ! D43 D(21,14,15,16) -128.7428 -DE/DX = 0.0 ! ! D44 D(21,14,15,20) 57.2939 -DE/DX = 0.0 ! ! D45 D(4,14,21,22) 8.4239 -DE/DX = 0.0 ! ! D46 D(4,14,21,36) -172.1574 -DE/DX = 0.0 ! ! D47 D(13,14,21,22) -108.404 -DE/DX = 0.0 ! ! D48 D(13,14,21,36) 71.0147 -DE/DX = 0.0 ! ! D49 D(15,14,21,22) 132.1828 -DE/DX = 0.0 ! ! D50 D(15,14,21,36) -48.3985 -DE/DX = 0.0 ! ! D51 D(14,15,16,17) -175.6791 -DE/DX = 0.0 ! ! D52 D(14,15,16,34) 0.8047 -DE/DX = 0.0 ! ! D53 D(20,15,16,17) -1.4964 -DE/DX = 0.0 ! ! D54 D(20,15,16,34) 174.9874 -DE/DX = 0.0 ! ! D55 D(14,15,20,3) 0.9481 -DE/DX = 0.0 ! ! D56 D(14,15,20,19) 178.0895 -DE/DX = 0.0 ! ! D57 D(16,15,20,3) -173.0816 -DE/DX = 0.0 ! ! D58 D(16,15,20,19) 4.0598 -DE/DX = 0.0 ! ! D59 D(15,16,17,2) 179.6839 -DE/DX = 0.0 ! ! D60 D(15,16,17,18) -2.6948 -DE/DX = 0.0 ! ! D61 D(34,16,17,2) 3.081 -DE/DX = 0.0 ! ! D62 D(34,16,17,18) -179.2978 -DE/DX = 0.0 ! ! D63 D(2,17,18,19) -177.9122 -DE/DX = 0.0 ! ! D64 D(2,17,18,35) 4.4268 -DE/DX = 0.0 ! ! D65 D(16,17,18,19) 4.5005 -DE/DX = 0.0 ! ! D66 D(16,17,18,35) -173.1606 -DE/DX = 0.0 ! ! D67 D(17,18,19,20) -1.9773 -DE/DX = 0.0 ! ! D68 D(35,18,19,20) 175.5691 -DE/DX = 0.0 ! ! D69 D(18,19,20,3) 174.7897 -DE/DX = 0.0 ! ! D70 D(18,19,20,15) -2.2863 -DE/DX = 0.0 ! ! D71 D(14,21,22,1) 3.4909 -DE/DX = 0.0 ! ! D72 D(14,21,22,9) 179.8977 -DE/DX = 0.0 ! ! D73 D(36,21,22,1) -175.9371 -DE/DX = 0.0 ! ! D74 D(36,21,22,9) 0.4697 -DE/DX = 0.0 ! ! D75 D(1,23,24,9) 0.309 -DE/DX = 0.0 ! ! D76 D(1,23,24,25) 179.6366 -DE/DX = 0.0 ! ! D77 D(37,23,24,9) -178.9351 -DE/DX = 0.0 ! ! D78 D(37,23,24,25) 0.3925 -DE/DX = 0.0 ! ! D79 D(9,24,25,26) -172.7628 -DE/DX = 0.0 ! ! D80 D(9,24,25,30) 7.0815 -DE/DX = 0.0 ! ! D81 D(23,24,25,26) 7.9462 -DE/DX = 0.0 ! ! D82 D(23,24,25,30) -172.2095 -DE/DX = 0.0 ! ! D83 D(24,25,26,27) -179.9622 -DE/DX = 0.0 ! ! D84 D(24,25,26,38) 0.6217 -DE/DX = 0.0 ! ! D85 D(30,25,26,27) 0.1939 -DE/DX = 0.0 ! ! D86 D(30,25,26,38) -179.2221 -DE/DX = 0.0 ! ! D87 D(24,25,30,29) 179.9703 -DE/DX = 0.0 ! ! D88 D(24,25,30,41) 0.0681 -DE/DX = 0.0 ! ! D89 D(26,25,30,29) -0.182 -DE/DX = 0.0 ! ! D90 D(26,25,30,41) 179.9158 -DE/DX = 0.0 ! ! D91 D(25,26,27,28) -0.0785 -DE/DX = 0.0 ! ! D92 D(25,26,27,39) -179.8813 -DE/DX = 0.0 ! ! D93 D(38,26,27,28) 179.3501 -DE/DX = 0.0 ! ! D94 D(38,26,27,39) -0.4527 -DE/DX = 0.0 ! ! D95 D(26,27,28,29) -0.0509 -DE/DX = 0.0 ! ! D96 D(26,27,28,31) -179.9572 -DE/DX = 0.0 ! ! D97 D(39,27,28,29) 179.7527 -DE/DX = 0.0 ! ! D98 D(39,27,28,31) -0.1537 -DE/DX = 0.0 ! ! D99 D(27,28,29,30) 0.0628 -DE/DX = 0.0 ! ! D100 D(27,28,29,40) 179.9881 -DE/DX = 0.0 ! ! D101 D(31,28,29,30) 179.9691 -DE/DX = 0.0 ! ! D102 D(31,28,29,40) -0.1056 -DE/DX = 0.0 ! ! D103 D(28,29,30,25) 0.0547 -DE/DX = 0.0 ! ! D104 D(28,29,30,41) 179.9558 -DE/DX = 0.0 ! ! D105 D(40,29,30,25) -179.8703 -DE/DX = 0.0 ! ! D106 D(40,29,30,41) 0.0308 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.179896 5.338938 7.760169 2 9 0 -0.061042 7.397877 1.226796 3 9 0 2.934715 10.140175 4.857467 4 8 0 2.661479 5.911315 5.074924 5 1 0 1.713629 5.731437 5.007336 6 7 0 4.870036 6.188633 1.586734 7 7 0 4.825228 8.208541 2.605711 8 7 0 4.671882 7.215136 3.509177 9 7 0 1.846646 7.719291 8.777371 10 7 0 -0.025813 9.143479 16.002366 11 6 0 4.943380 7.541231 1.472597 12 6 0 4.690186 6.022826 2.884566 13 6 0 4.371247 7.507041 4.885706 14 6 0 2.860153 7.304908 5.166781 15 6 0 2.030701 8.087292 4.102526 16 6 0 1.298412 7.379708 3.146070 17 6 0 0.639460 8.090042 2.151532 18 6 0 0.644373 9.487196 2.115840 19 6 0 1.402436 10.183578 3.044053 20 6 0 2.091597 9.477118 3.994457 21 6 0 2.493525 7.835870 6.495139 22 6 0 2.160700 7.110815 7.621919 23 6 0 1.773960 5.495166 9.386060 24 6 0 1.637726 6.843125 9.764811 25 6 0 1.283022 7.313429 11.110693 26 6 0 1.204637 6.432245 12.198337 27 6 0 0.867091 6.898774 13.459936 28 6 0 0.604316 8.262999 13.646521 29 6 0 0.682407 9.154111 12.566061 30 6 0 1.020306 8.677113 11.309799 31 6 0 0.256853 8.748328 14.945764 32 1 0 5.096232 8.049273 0.530113 33 1 0 4.570259 5.088900 3.412743 34 1 0 1.273181 6.296691 3.121391 35 1 0 0.015165 9.983943 1.376164 36 1 0 2.489331 8.913801 6.616444 37 1 0 1.638042 4.616490 10.003222 38 1 0 1.415231 5.375339 12.073878 39 1 0 0.808956 6.215302 14.300356 40 1 0 0.477578 10.208795 12.717419 41 1 0 1.083298 9.355900 10.466221 42 1 0 4.660305 8.537873 5.077460 43 1 0 4.934276 6.835957 5.538367 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.207357 0.000000 3 F 5.661034 5.447616 0.000000 4 O 2.787486 4.942679 4.243253 0.000000 5 H 2.819494 4.496551 4.577169 0.967132 0.000000 6 N 6.787499 5.089927 5.482503 4.137886 4.676799 7 N 6.465358 5.141422 3.517905 4.007003 4.646063 8 N 5.272670 5.257682 3.659439 2.862382 3.632782 9 N 2.609949 7.794470 4.733944 4.200101 4.264085 10 N 9.342028 14.878368 11.574407 11.708006 11.642953 11 C 7.212524 5.012504 4.716628 4.565134 5.118694 12 C 5.526370 5.216621 4.891480 2.987600 3.667554 13 C 4.214882 5.748454 2.999636 2.346370 3.198515 14 C 3.324672 4.905660 2.853064 1.410677 1.953394 15 C 4.577560 3.622224 2.366750 2.465423 2.543475 16 C 5.121686 2.352033 3.636831 2.781116 2.520618 17 C 6.434153 1.350900 4.097965 4.169128 3.856485 18 C 7.171076 2.377659 3.631606 5.060812 4.858990 19 C 6.805640 3.633775 2.374496 4.895085 4.875744 20 C 5.595794 4.076401 1.376691 3.769234 3.898578 21 C 2.816617 5.871379 2.861195 2.397735 2.692663 22 C 1.777366 6.776145 4.173525 2.859504 2.989749 23 C 1.683066 8.576779 6.590267 4.421173 4.385509 24 C 2.564198 8.723030 6.052664 4.889926 4.886223 25 C 3.991116 9.975222 7.058429 6.347959 6.319738 26 C 4.673733 11.086437 8.404182 7.289497 7.242975 27 C 6.053420 12.278447 9.422538 8.631531 8.574716 28 C 6.758825 12.467586 9.284504 9.123301 9.070551 29 C 6.316218 11.498522 8.091207 8.399380 8.361366 30 C 5.008785 10.221189 6.887532 7.015465 6.991333 31 C 8.182592 13.788940 10.530049 10.548192 10.487906 32 H 8.253765 5.244726 5.269727 5.581594 6.071235 33 H 4.967542 5.617713 5.502510 2.661326 3.334054 34 H 4.822622 2.565590 4.532883 2.427381 2.017498 35 H 8.186431 2.591497 4.546169 6.104925 5.844143 36 H 3.766099 6.152295 2.190059 3.379474 3.649436 37 H 2.418021 9.362086 7.659716 5.197318 5.119345 38 H 4.381110 11.132351 8.780039 7.129219 7.081798 39 H 6.739550 13.155735 10.444694 9.414502 9.349480 40 H 7.154559 11.841697 8.235355 9.035789 9.001107 41 H 4.966007 9.513692 5.958267 6.589530 6.582816 42 H 4.856186 6.198252 2.365043 3.300624 4.069877 43 H 3.842406 6.622583 3.921700 2.497068 3.445943 6 7 8 9 10 6 N 0.000000 7 N 2.262819 0.000000 8 N 2.188323 1.351526 0.000000 9 N 7.949155 6.870278 5.999167 0.000000 10 N 15.508413 14.278553 13.485793 7.598352 0.000000 11 C 1.359385 1.320306 2.080313 7.936069 15.439373 12 C 1.320684 2.207566 1.346134 6.759354 14.284810 13 C 3.587507 2.428288 1.438896 4.643676 12.066159 14 C 4.254696 3.352187 2.457250 3.772966 11.363056 15 C 4.242162 3.172466 2.844039 4.692918 12.122333 16 C 4.075130 3.662975 3.396944 5.668106 13.044110 17 C 4.672486 4.212004 4.343856 6.745109 13.906757 18 C 5.386715 4.399373 4.829542 6.996210 13.906937 19 C 5.487040 3.975980 4.440413 6.256275 13.078210 20 C 4.932645 3.318229 3.465535 5.101590 12.197729 21 C 5.696809 4.550097 3.747869 2.375001 9.921908 22 C 6.679399 5.785072 4.819914 1.343110 8.896317 23 C 8.419981 7.914909 6.774512 2.307058 7.766909 24 C 8.818000 7.954700 6.962575 1.336544 6.853180 25 C 10.239025 9.256521 8.323286 2.434499 5.384291 26 C 11.229452 10.405882 9.388088 3.711019 4.830676 27 C 12.549932 11.627405 10.658055 4.853781 3.507125 28 C 12.959083 11.820261 10.973097 5.054465 2.592742 29 C 12.119237 10.828927 10.084775 4.215250 3.508544 30 C 10.749462 9.510949 8.736194 2.830804 4.830326 31 C 14.363049 13.169599 12.354704 6.452552 1.162949 32 H 2.151649 2.099265 3.122608 8.870511 16.334725 33 H 2.152577 3.232410 2.130846 6.566297 14.002217 34 H 3.912060 4.066712 3.541905 5.860271 13.255607 35 H 6.165914 5.272623 5.822461 7.953669 14.650387 36 H 6.196150 4.694655 4.159820 2.551374 9.719786 37 H 9.151759 8.819533 7.624288 3.342693 7.697517 38 H 11.071464 10.454727 9.345841 4.067823 5.631030 39 H 13.346508 12.524703 11.505278 5.817400 3.488251 40 H 12.623294 11.187034 10.552057 4.857567 3.489868 41 H 10.159540 8.781008 8.115496 2.472529 5.650146 42 H 4.212848 2.499041 2.051654 4.719756 11.902942 43 H 4.004817 3.239808 2.080923 4.561238 11.807727 11 12 13 14 15 11 C 0.000000 12 C 2.088856 0.000000 13 C 3.460898 2.511807 0.000000 14 C 4.247667 3.193941 1.550248 0.000000 15 C 3.962121 3.580266 2.535393 1.559728 0.000000 16 C 4.014024 3.662464 3.533392 2.554975 1.397043 17 C 4.391568 4.606420 4.662814 3.826178 2.396234 18 C 4.762562 5.381580 5.048046 4.356639 2.797957 19 C 4.689323 5.305336 4.401066 3.862338 2.430946 20 C 4.270843 4.462808 3.142027 2.585250 1.395351 21 C 5.595938 4.598770 2.494844 1.476778 2.449901 22 C 6.763336 5.479464 3.539827 2.560197 3.654658 23 C 8.766670 7.145084 5.571959 4.717764 5.890735 24 C 8.954077 7.571537 5.631926 4.780110 5.810666 25 C 10.312274 8.996866 6.951625 6.149594 7.090295 26 C 11.412691 9.953039 8.040968 7.276335 8.304439 27 C 12.677743 11.279264 9.282593 8.538950 9.504087 28 C 12.944220 11.727420 9.566249 8.826819 9.651595 29 C 11.992589 10.936114 8.678032 7.931675 8.636401 30 C 10.651350 9.565448 7.339404 6.557793 7.301614 31 C 14.315964 13.136031 10.939553 10.221993 11.007239 32 H 1.081548 3.132860 4.448686 5.201233 4.707554 33 H 3.149177 1.079616 2.838420 3.303302 3.989425 34 H 4.211622 3.436133 3.765073 2.778237 2.177778 35 H 5.501222 6.310432 6.117792 5.444260 3.884936 36 H 5.862206 5.208494 2.918225 2.197173 2.685747 37 H 9.604735 7.872015 6.481872 5.666772 6.857030 38 H 11.380953 9.776913 8.059281 7.315670 8.442508 39 H 13.542634 12.059074 10.148603 9.424269 10.439959 40 H 12.389725 11.487097 9.154008 8.433348 9.007183 41 H 9.953819 9.033300 6.735803 5.953809 6.557709 42 H 3.750795 3.336936 1.087630 2.183743 2.840482 43 H 4.126497 2.786292 1.092393 2.158699 3.472496 16 17 18 19 20 16 C 0.000000 17 C 1.388488 0.000000 18 C 2.435292 1.397618 0.000000 19 C 2.807653 2.400337 1.386069 0.000000 20 C 2.397505 2.725629 2.371448 1.370145 0.000000 21 C 3.585058 4.729596 5.032345 4.314186 3.018054 22 C 4.566077 5.761786 6.185736 5.565401 4.331586 23 C 6.535681 7.769097 8.370686 7.895587 6.710158 24 C 6.649119 7.779032 8.153810 7.508833 6.359316 25 C 7.964914 9.015756 9.275803 8.562867 7.481721 26 C 9.102198 10.198333 10.550041 9.895076 8.795543 27 C 10.334078 11.373255 11.637785 10.934677 9.886484 28 C 10.560371 11.496343 11.595554 10.804534 9.841159 29 C 9.605425 10.468834 10.455597 9.604524 8.692672 30 C 8.270857 9.184963 9.237231 8.410590 7.436524 31 C 11.924376 12.816868 12.857024 12.042551 11.127828 32 H 4.659933 4.742729 4.939757 4.951694 4.802942 33 H 4.002987 5.103792 6.036518 6.010556 5.073324 34 H 1.083593 2.135026 3.403800 3.889805 3.398112 35 H 3.400196 2.139580 1.090771 2.178584 3.379927 36 H 3.976835 4.902656 4.897763 3.944065 2.711149 37 H 7.400760 8.643596 9.323194 8.915044 7.741878 38 H 9.150787 10.316220 10.801117 10.230204 9.086204 39 H 11.225574 12.293791 12.617243 11.950055 10.885594 40 H 10.014401 10.777443 10.627418 9.717511 8.901150 41 H 7.585263 8.422199 8.362940 7.474990 6.550961 42 H 4.046472 4.992875 5.079382 4.178134 2.941655 43 H 4.386144 5.611491 6.094755 5.468278 4.176148 21 22 23 24 25 21 C 0.000000 22 C 1.380619 0.000000 23 C 3.788680 2.423239 0.000000 24 C 3.522597 2.221969 1.406771 0.000000 25 C 4.800167 3.603182 2.553715 1.469150 0.000000 26 C 6.013140 4.724205 3.018467 2.505681 1.401998 27 C 7.213310 5.983380 4.403293 3.775040 2.421545 28 C 7.409036 6.328167 5.213491 4.260476 2.791549 29 C 6.471012 5.550221 4.969081 3.755036 2.422177 30 C 5.104803 4.165843 3.793883 2.476228 1.402959 31 C 8.789104 7.742403 6.617778 5.690245 4.221342 32 H 6.511617 7.732513 9.797385 9.934571 11.270790 33 H 4.621670 5.254643 6.607939 7.212893 8.660999 34 H 3.903907 4.658888 6.335559 6.675816 8.053745 35 H 6.079506 7.201919 9.348846 9.103122 10.173503 36 H 1.084743 2.090392 4.457533 3.863308 4.920838 37 H 4.837655 3.487899 1.082328 2.239363 2.937008 38 H 6.191871 4.836067 2.714298 2.745122 2.168271 39 H 8.147726 6.872459 5.059658 4.653192 3.406549 40 H 6.957843 6.196330 5.915814 4.625102 3.407851 41 H 4.479813 3.780378 4.068049 2.667096 2.151028 42 H 2.682826 3.841717 6.012744 5.829186 7.021767 43 H 2.805799 3.479865 5.156555 5.360049 6.679106 26 27 28 29 30 26 C 0.000000 27 C 1.386802 0.000000 28 C 2.410246 1.401775 0.000000 29 C 2.795800 2.433036 1.402702 0.000000 30 C 2.421344 2.794468 2.409317 1.385604 0.000000 31 C 3.716301 2.449678 1.429793 2.451274 3.715935 32 H 12.405915 13.652458 13.865899 12.867267 11.541620 33 H 9.503612 10.859797 11.425140 10.743582 9.372349 34 H 9.078217 10.364021 10.728099 9.885123 8.531142 35 H 11.452023 12.500464 12.404451 11.240446 10.069519 36 H 6.242282 7.316104 7.307449 6.222593 4.923580 37 H 2.881551 4.213320 5.257304 5.298244 4.310151 38 H 1.084846 2.131307 3.386646 3.880514 3.411963 39 H 2.149911 1.084814 2.159269 3.414732 3.879254 40 H 3.880772 3.414570 2.159957 1.084999 2.149883 41 H 3.400398 3.878987 3.396787 2.147268 1.084594 42 H 8.190372 9.345642 9.484482 8.501915 7.218797 43 H 7.643846 8.904897 9.301998 8.534677 7.212381 31 32 33 34 35 31 C 0.000000 32 H 15.222328 0.000000 33 H 12.845523 4.165335 0.000000 34 H 12.118550 4.939836 3.523404 0.000000 35 H 13.627883 5.502363 6.989849 4.268987 0.000000 36 H 8.624901 6.677332 5.405907 4.532514 5.892982 37 H 6.588512 10.652834 7.228795 7.093363 10.289286 38 H 4.578932 12.407990 9.222338 9.000895 11.732029 39 H 2.671627 14.538356 11.573949 11.188896 13.485826 40 H 2.673426 13.210826 11.381580 10.393330 11.352905 41 H 4.595483 10.795237 8.950851 7.958728 9.174120 42 H 10.808242 4.594250 3.830771 4.507962 6.112941 43 H 10.678697 5.155674 2.775427 4.419978 7.171570 36 37 38 39 40 36 H 0.000000 37 H 5.537314 0.000000 38 H 6.592268 2.216555 0.000000 39 H 8.315532 4.659286 2.455669 0.000000 40 H 6.553324 6.323561 4.965444 4.308537 0.000000 41 H 4.122276 4.794175 4.305764 4.963790 2.482382 42 H 2.687549 6.983871 8.335586 10.261045 8.868831 43 H 3.384885 5.977133 7.565051 9.704429 9.098186 41 42 43 41 H 0.000000 42 H 6.519424 0.000000 43 H 6.742691 1.784381 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3401751 0.0577694 0.0549409 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.04393 -24.75419 -24.74989 -19.23579 -14.46812 Alpha occ. eigenvalues -- -14.41036 -14.39986 -14.38403 -14.36839 -10.32510 Alpha occ. eigenvalues -- -10.31527 -10.29674 -10.29542 -10.29384 -10.28847 Alpha occ. eigenvalues -- -10.28194 -10.28033 -10.27528 -10.27299 -10.26920 Alpha occ. eigenvalues -- -10.26081 -10.26008 -10.24991 -10.24898 -10.24824 Alpha occ. eigenvalues -- -10.24493 -10.24050 -10.22704 -10.21871 -10.19221 Alpha occ. eigenvalues -- -8.05895 -6.00513 -6.00142 -5.99963 -1.23989 Alpha occ. eigenvalues -- -1.22934 -1.11296 -1.09425 -1.02561 -0.93901 Alpha occ. eigenvalues -- -0.93478 -0.90803 -0.88773 -0.87103 -0.86003 Alpha occ. eigenvalues -- -0.85654 -0.82607 -0.79304 -0.79187 -0.76396 Alpha occ. eigenvalues -- -0.75394 -0.73777 -0.68850 -0.67784 -0.65188 Alpha occ. eigenvalues -- -0.64853 -0.63229 -0.62320 -0.61855 -0.60836 Alpha occ. eigenvalues -- -0.59492 -0.58204 -0.56465 -0.56079 -0.54525 Alpha occ. eigenvalues -- -0.53737 -0.52884 -0.51675 -0.50798 -0.50742 Alpha occ. eigenvalues -- -0.49226 -0.48331 -0.47440 -0.47171 -0.46766 Alpha occ. eigenvalues -- -0.46683 -0.45514 -0.45325 -0.44780 -0.44360 Alpha occ. eigenvalues -- -0.43766 -0.43437 -0.42893 -0.42453 -0.42263 Alpha occ. eigenvalues -- -0.41849 -0.39997 -0.39621 -0.38450 -0.38324 Alpha occ. eigenvalues -- -0.38193 -0.37654 -0.36760 -0.35708 -0.35264 Alpha occ. eigenvalues -- -0.34630 -0.33593 -0.33430 -0.32506 -0.32121 Alpha occ. eigenvalues -- -0.30552 -0.29595 -0.28886 -0.28039 -0.26832 Alpha occ. eigenvalues -- -0.26326 -0.24065 -0.19282 Alpha virt. eigenvalues -- -0.15786 -0.07687 -0.02762 -0.01747 -0.00216 Alpha virt. eigenvalues -- 0.00465 0.00816 0.01359 0.02681 0.03256 Alpha virt. eigenvalues -- 0.05059 0.06647 0.08745 0.09735 0.10399 Alpha virt. eigenvalues -- 0.10907 0.12065 0.12779 0.13761 0.14255 Alpha virt. eigenvalues -- 0.15074 0.15380 0.15782 0.16474 0.17009 Alpha virt. eigenvalues -- 0.17325 0.17621 0.17740 0.18457 0.19245 Alpha virt. eigenvalues -- 0.19836 0.20444 0.20790 0.22039 0.22277 Alpha virt. eigenvalues -- 0.23075 0.23961 0.24800 0.25671 0.26788 Alpha virt. eigenvalues -- 0.27247 0.28657 0.29378 0.30061 0.30395 Alpha virt. eigenvalues -- 0.32285 0.32633 0.34335 0.34857 0.35386 Alpha virt. eigenvalues -- 0.36179 0.37275 0.38366 0.39837 0.40062 Alpha virt. eigenvalues -- 0.41180 0.43160 0.44474 0.45283 0.46541 Alpha virt. eigenvalues -- 0.47493 0.48581 0.49172 0.49708 0.50123 Alpha virt. eigenvalues -- 0.50549 0.51471 0.52355 0.53137 0.53240 Alpha virt. eigenvalues -- 0.53744 0.54010 0.54758 0.55003 0.55659 Alpha virt. eigenvalues -- 0.56012 0.56507 0.57089 0.57779 0.57939 Alpha virt. eigenvalues -- 0.58768 0.59245 0.59412 0.59696 0.60154 Alpha virt. eigenvalues -- 0.61055 0.61397 0.61946 0.62296 0.62605 Alpha virt. eigenvalues -- 0.63909 0.64313 0.65044 0.65400 0.66217 Alpha virt. eigenvalues -- 0.66489 0.66743 0.67042 0.67319 0.68121 Alpha virt. eigenvalues -- 0.70293 0.70430 0.70964 0.71271 0.72355 Alpha virt. eigenvalues -- 0.72475 0.72799 0.73744 0.74975 0.75883 Alpha virt. eigenvalues -- 0.76617 0.76955 0.77393 0.77654 0.78520 Alpha virt. eigenvalues -- 0.78824 0.79118 0.79809 0.80163 0.80751 Alpha virt. eigenvalues -- 0.82172 0.82385 0.83201 0.83601 0.83790 Alpha virt. eigenvalues -- 0.84036 0.84854 0.85822 0.86372 0.86518 Alpha virt. eigenvalues -- 0.86799 0.87694 0.88161 0.88503 0.89055 Alpha virt. eigenvalues -- 0.89960 0.90092 0.90660 0.91623 0.92496 Alpha virt. eigenvalues -- 0.92753 0.93759 0.94405 0.95199 0.96403 Alpha virt. eigenvalues -- 0.97854 0.98629 0.99051 1.00284 1.01461 Alpha virt. eigenvalues -- 1.02109 1.02634 1.04210 1.05505 1.06479 Alpha virt. eigenvalues -- 1.07444 1.09936 1.10628 1.11196 1.12844 Alpha virt. eigenvalues -- 1.13657 1.15316 1.16464 1.16574 1.18190 Alpha virt. eigenvalues -- 1.19402 1.21258 1.21451 1.22595 1.22689 Alpha virt. eigenvalues -- 1.23456 1.24233 1.25099 1.25556 1.27122 Alpha virt. eigenvalues -- 1.27482 1.29491 1.29839 1.30408 1.31409 Alpha virt. eigenvalues -- 1.31747 1.33032 1.34953 1.35210 1.35482 Alpha virt. eigenvalues -- 1.36323 1.36708 1.37236 1.37694 1.38441 Alpha virt. eigenvalues -- 1.39087 1.39948 1.41091 1.41943 1.42798 Alpha virt. eigenvalues -- 1.43682 1.43958 1.45618 1.46672 1.47074 Alpha virt. eigenvalues -- 1.47554 1.48673 1.49682 1.49825 1.50242 Alpha virt. eigenvalues -- 1.51511 1.51890 1.53551 1.53811 1.56577 Alpha virt. eigenvalues -- 1.57920 1.58871 1.61862 1.63223 1.64099 Alpha virt. eigenvalues -- 1.66215 1.66698 1.68421 1.70111 1.71837 Alpha virt. eigenvalues -- 1.72716 1.74434 1.75846 1.76198 1.77167 Alpha virt. eigenvalues -- 1.77863 1.78160 1.79176 1.79756 1.80668 Alpha virt. eigenvalues -- 1.81508 1.82027 1.82999 1.83516 1.84748 Alpha virt. eigenvalues -- 1.85146 1.87288 1.87941 1.88461 1.88703 Alpha virt. eigenvalues -- 1.89601 1.91017 1.91396 1.91839 1.92076 Alpha virt. eigenvalues -- 1.92874 1.92928 1.94963 1.95412 1.95901 Alpha virt. eigenvalues -- 1.96148 1.96845 1.97094 1.98134 1.99437 Alpha virt. eigenvalues -- 2.00117 2.01014 2.02342 2.02803 2.03224 Alpha virt. eigenvalues -- 2.04675 2.05767 2.05802 2.06683 2.07024 Alpha virt. eigenvalues -- 2.08351 2.09307 2.10299 2.10706 2.11090 Alpha virt. eigenvalues -- 2.12488 2.13414 2.14582 2.16108 2.17190 Alpha virt. eigenvalues -- 2.19025 2.20085 2.21899 2.22754 2.24334 Alpha virt. eigenvalues -- 2.24726 2.25603 2.26450 2.27461 2.27823 Alpha virt. eigenvalues -- 2.28536 2.30344 2.30442 2.30821 2.31526 Alpha virt. eigenvalues -- 2.32058 2.32979 2.34476 2.35850 2.37028 Alpha virt. eigenvalues -- 2.37435 2.38861 2.39179 2.39450 2.40247 Alpha virt. eigenvalues -- 2.42225 2.42913 2.43720 2.43910 2.45038 Alpha virt. eigenvalues -- 2.47072 2.47355 2.48147 2.49369 2.49615 Alpha virt. eigenvalues -- 2.50184 2.51031 2.51686 2.52458 2.52826 Alpha virt. eigenvalues -- 2.54566 2.55613 2.57037 2.58357 2.59552 Alpha virt. eigenvalues -- 2.59796 2.60637 2.61429 2.62508 2.63383 Alpha virt. eigenvalues -- 2.63640 2.64056 2.64483 2.65672 2.66309 Alpha virt. eigenvalues -- 2.67326 2.67667 2.69577 2.70641 2.70925 Alpha virt. eigenvalues -- 2.72059 2.74422 2.76391 2.77043 2.78020 Alpha virt. eigenvalues -- 2.80332 2.81915 2.82456 2.82937 2.83165 Alpha virt. eigenvalues -- 2.84866 2.87523 2.89000 2.90689 2.93902 Alpha virt. eigenvalues -- 2.95194 2.96498 2.97575 2.98732 3.04556 Alpha virt. eigenvalues -- 3.04833 3.06871 3.07347 3.09205 3.12886 Alpha virt. eigenvalues -- 3.14672 3.16588 3.18399 3.19172 3.21380 Alpha virt. eigenvalues -- 3.25397 3.26476 3.30441 3.33180 3.36041 Alpha virt. eigenvalues -- 3.38950 3.41401 3.41995 3.44216 3.44793 Alpha virt. eigenvalues -- 3.48688 3.51653 3.52036 3.57515 3.67863 Alpha virt. eigenvalues -- 3.81404 3.83732 3.94960 4.03986 4.04970 Alpha virt. eigenvalues -- 4.06008 4.10474 4.12517 4.13381 4.15512 Alpha virt. eigenvalues -- 4.16233 4.17997 4.18951 4.23386 4.26007 Alpha virt. eigenvalues -- 4.29356 4.33595 4.34730 4.39987 4.42308 Alpha virt. eigenvalues -- 4.42959 4.43886 4.48094 4.53035 4.62824 Alpha virt. eigenvalues -- 4.65941 4.71279 4.79404 4.90780 5.21345 Alpha virt. eigenvalues -- 5.47819 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.178105 -0.000000 -0.000003 0.022917 -0.001196 0.000000 2 F -0.000000 9.115254 0.000000 0.000000 0.000000 0.000000 3 F -0.000003 0.000000 9.158600 0.000010 0.000001 -0.000000 4 O 0.022917 0.000000 0.000010 8.206013 0.290353 -0.000065 5 H -0.001196 0.000000 0.000001 0.290353 0.371875 0.000005 6 N 0.000000 0.000000 -0.000000 -0.000065 0.000005 6.781129 7 N -0.000000 0.000000 -0.000053 0.000154 0.000003 -0.068640 8 N -0.000026 0.000000 -0.000462 -0.003081 -0.000162 -0.075885 9 N -0.073437 -0.000000 -0.000007 0.000241 0.000003 -0.000000 10 N -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C -0.000000 -0.000003 0.000014 -0.000003 0.000002 0.448289 12 C 0.000005 -0.000000 -0.000013 0.002947 -0.000367 0.502484 13 C -0.000135 0.000000 -0.002308 -0.067325 0.008214 0.005792 14 C -0.001843 -0.000020 -0.002681 0.194878 -0.024982 -0.000070 15 C 0.000838 0.004379 -0.062571 -0.036154 -0.004986 -0.000215 16 C -0.000030 -0.041969 0.002014 -0.003659 0.003597 -0.000529 17 C -0.000007 0.271120 0.000154 0.000906 0.000010 -0.000076 18 C 0.000000 -0.042532 0.001824 -0.000006 -0.000028 0.000000 19 C -0.000001 0.004030 -0.038744 -0.000084 0.000010 0.000004 20 C -0.000062 0.000028 0.236862 0.002544 0.000403 0.000029 21 C -0.071669 0.000000 -0.002808 -0.055323 -0.003685 -0.000002 22 C 0.265208 0.000000 0.000911 -0.007283 0.001122 0.000000 23 C 0.317096 0.000000 0.000000 0.000644 -0.000136 0.000000 24 C -0.070150 0.000000 -0.000000 0.000027 -0.000002 -0.000000 25 C 0.001879 0.000000 0.000000 0.000000 0.000000 0.000000 26 C 0.000131 -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 -0.000001 0.000000 0.000000 0.000000 -0.000000 0.000000 29 C 0.000013 0.000000 -0.000000 0.000000 -0.000000 -0.000000 30 C 0.000122 -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 0.000000 0.000000 -0.040899 33 H 0.000035 0.000000 0.000000 0.005280 -0.000200 -0.029208 34 H -0.000046 -0.001012 -0.000016 0.008079 0.000616 0.000055 35 H -0.000000 0.000330 -0.000011 -0.000000 -0.000000 0.000000 36 H 0.004034 -0.000000 0.019633 0.002604 -0.000020 -0.000000 37 H -0.026857 0.000000 0.000000 -0.000000 0.000000 0.000000 38 H 0.000012 -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 0.000079 -0.000000 0.000000 0.000000 -0.000000 0.000000 42 H -0.000020 -0.000000 0.012213 0.002859 -0.000192 -0.000183 43 H 0.001070 -0.000000 0.000144 -0.001495 -0.000266 0.000082 7 8 9 10 11 12 1 S -0.000000 -0.000026 -0.073437 -0.000000 -0.000000 0.000005 2 F 0.000000 0.000000 -0.000000 0.000000 -0.000003 -0.000000 3 F -0.000053 -0.000462 -0.000007 0.000000 0.000014 -0.000013 4 O 0.000154 -0.003081 0.000241 0.000000 -0.000003 0.002947 5 H 0.000003 -0.000162 0.000003 0.000000 0.000002 -0.000367 6 N -0.068640 -0.075885 -0.000000 0.000000 0.448289 0.502484 7 N 6.799508 0.282508 -0.000000 0.000000 0.466426 -0.104069 8 N 0.282508 6.745796 0.000000 0.000000 -0.115362 0.375998 9 N -0.000000 0.000000 6.937245 -0.000000 0.000000 0.000000 10 N 0.000000 0.000000 -0.000000 6.743419 0.000000 0.000000 11 C 0.466426 -0.115362 0.000000 0.000000 4.719197 -0.124643 12 C -0.104069 0.375998 0.000000 0.000000 -0.124643 4.704735 13 C -0.052486 0.238221 -0.000027 -0.000000 0.009182 -0.043436 14 C 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-0.006943 -0.009920 -0.000165 -0.000157 -0.011118 0.000000 25 C -0.004487 -0.034803 0.002562 0.002727 -0.038772 0.000000 26 C 0.002259 0.374427 -0.026597 0.000444 0.004175 0.000000 27 C 0.000074 -0.028790 0.380309 0.003715 0.000431 -0.000000 28 C 0.000001 0.003259 -0.038322 -0.039116 0.003403 0.000000 29 C 0.000001 0.000494 0.003625 0.380842 -0.031892 -0.000000 30 C -0.000153 0.004049 0.000521 -0.026904 0.378302 -0.000000 31 C 0.000000 -0.000193 -0.005171 -0.005300 -0.000176 0.000000 32 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000019 33 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000086 34 H -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000002 35 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 36 H 0.000001 0.000000 0.000000 -0.000000 0.000070 0.000349 37 H 0.428541 0.002354 -0.000002 0.000000 -0.000007 0.000000 38 H 0.002354 0.518527 -0.003978 0.000014 -0.000121 0.000000 39 H -0.000002 -0.003978 0.504900 -0.000121 0.000014 0.000000 40 H 0.000000 0.000014 -0.000121 0.506664 -0.003939 0.000000 41 H -0.000007 -0.000121 0.000014 -0.003939 0.507976 0.000000 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.485616 43 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.016743 43 1 S 0.001070 2 F -0.000000 3 F 0.000144 4 O -0.001495 5 H -0.000266 6 N 0.000082 7 N 0.002504 8 N -0.035199 9 N -0.000023 10 N 0.000000 11 C -0.000227 12 C -0.000853 13 C 0.386013 14 C -0.038655 15 C 0.005757 16 C 0.000025 17 C -0.000001 18 C -0.000000 19 C 0.000000 20 C 0.000025 21 C -0.002450 22 C 0.001180 23 C -0.000003 24 C -0.000002 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 0.000005 33 H 0.000984 34 H -0.000009 35 H -0.000000 36 H 0.000070 37 H 0.000000 38 H -0.000000 39 H 0.000000 40 H -0.000000 41 H -0.000000 42 H -0.016743 43 H 0.496083 Mulliken charges: 1 1 S 0.453937 2 F -0.309604 3 F -0.322703 4 O -0.565979 5 H 0.360008 6 N -0.522097 7 N -0.286525 8 N -0.297154 9 N -0.494594 10 N -0.534111 11 C 0.186235 12 C 0.283754 13 C -0.072163 14 C 0.141681 15 C -0.009133 16 C -0.234685 17 C 0.345017 18 C -0.243733 19 C -0.214287 20 C 0.291951 21 C -0.062310 22 C 0.048671 23 C -0.341380 24 C 0.290689 25 C 0.054957 26 C -0.150601 27 C -0.114131 28 C 0.045579 29 C -0.108364 30 C -0.133366 31 C 0.288465 32 H 0.166313 33 H 0.193429 34 H 0.158839 35 H 0.142216 36 H 0.218499 37 H 0.237609 38 H 0.170457 39 H 0.181893 40 H 0.180614 41 H 0.176552 42 H 0.197576 43 H 0.201984 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.453937 2 F -0.309604 3 F -0.322703 4 O -0.205971 6 N -0.522097 7 N -0.286525 8 N -0.297154 9 N -0.494594 10 N -0.534111 11 C 0.352548 12 C 0.477183 13 C 0.327396 14 C 0.141681 15 C -0.009133 16 C -0.075846 17 C 0.345017 18 C -0.101517 19 C -0.214287 20 C 0.291951 21 C 0.156189 22 C 0.048671 23 C -0.103771 24 C 0.290689 25 C 0.054957 26 C 0.019856 27 C 0.067761 28 C 0.045579 29 C 0.072250 30 C 0.043186 31 C 0.288465 Electronic spatial extent (au): = 101935.7094 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5197 Y= -11.1715 Z= 8.8721 Tot= 14.2754 Quadrupole moment (field-independent basis, Debye-Ang): XX= -181.0709 YY= -344.0235 ZZ= -153.4926 XY= -12.4127 XZ= 43.2842 YZ= -26.6822 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 45.1248 YY= -117.8278 ZZ= 72.7031 XY= -12.4127 XZ= 43.2842 YZ= -26.6822 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1141.7625 YYY= -6000.1255 ZZZ= -4891.4688 XYY= -600.8489 XXY= -1401.7659 XXZ= -1136.3252 XZZ= 117.9448 YZZ= -2159.3929 YYZ= -2025.3279 XYZ= 202.1182 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7432.8251 YYYY= -84927.6089 ZZZZ= -108451.9062 XXXY= -8383.3007 XXXZ= -5455.0818 YYYX= -11169.3804 YYYZ= -38246.9682 ZZZX= -517.9266 ZZZY= -50287.5489 XXYY= -12489.7917 XXZZ= -12274.0031 YYZZ= -34913.7960 XXYZ= -8955.0003 YYXZ= -1154.1985 ZZXY= 113.8019 N-N= 2.815062499517D+03 E-N=-9.734952709677D+03 KE= 1.741021231097D+03 1\1\GINC-JACOL-X399-AORUS-GAMING-7\FOpt\RAPFD\6-31G(d,p)\C21H13F2N5O1S 1\JACOL\04-Apr-2023\0\\# apfd/6-31g(d,p) nosymm opt=vtight freq int=ul trafine scrf(cpcm, solvent=water)\\gaussian input\\0,1\S,2.1798956988, 5.3389384299,7.7601692421\F,-0.0610416915,7.3978773669,1.2267958524\F, 2.9347146936,10.1401745994,4.8574669829\O,2.6614792018,5.9113150726,5. 0749239385\H,1.7136290987,5.7314369092,5.0073364191\N,4.8700358109,6.1 886330857,1.5867339721\N,4.8252284856,8.2085414647,2.6057105667\N,4.67 18820953,7.2151355404,3.5091765677\N,1.8466458673,7.7192906589,8.77737 14193\N,-0.0258125748,9.1434792156,16.002365754\C,4.9433796086,7.54123 13644,1.4725974525\C,4.6901859184,6.0228259002,2.8845661618\C,4.371247 2619,7.5070406343,4.8857058588\C,2.8601525313,7.3049076689,5.166781026 3\C,2.0307010128,8.0872916276,4.1025264607\C,1.2984124505,7.3797083741 ,3.1460701617\C,0.6394599765,8.0900420125,2.1515323788\C,0.6443730624, 9.4871959688,2.1158398427\C,1.4024361108,10.1835779873,3.0440528448\C, 2.0915973331,9.4771177598,3.9944573602\C,2.4935248251,7.8358703464,6.4 951389016\C,2.1606997591,7.1108151092,7.6219185629\C,1.7739603666,5.49 51660488,9.3860603685\C,1.63772599,6.8431251898,9.7648107498\C,1.28302 16005,7.3134291875,11.1106930787\C,1.2046372905,6.4322451169,12.198336 5766\C,0.8670907819,6.8987744717,13.4599361454\C,0.6043157977,8.262999 1057,13.6465208304\C,0.6824070554,9.1541107426,12.5660610519\C,1.02030 6036,8.6771127105,11.3097989265\C,0.2568533161,8.7483280633,14.9457643 587\H,5.0962316921,8.0492728081,0.5301129345\H,4.5702594599,5.08889972 62,3.4127432699\H,1.2731807049,6.2966905173,3.1213907375\H,0.015164786 7,9.9839434742,1.3761642115\H,2.4893307956,8.913801238,6.6164437067\H, 1.6380417987,4.616489701,10.0032219325\H,1.4152309582,5.3753389809,12. 0738784836\H,0.8089564236,6.2153020701,14.3003564888\H,0.4775775832,10 .2087950686,12.7174189174\H,1.0832984833,9.3558998772,10.466221004\H,4 .6603052,8.5378731792,5.0774603174\H,4.934276343,6.8359566255,5.538367 1821\\Version=ES64L-G16RevA.03\HF=-1753.591863\RMSD=3.106e-09\RMSF=4.0 22e-07\Dipole=0.2044679,-4.3952216,3.4905557\Quadrupole=33.5491679,-87 .6021054,54.0529374,-9.2285168,32.1807163,-19.8375389\PG=C01 [X(C21H13 F2N5O1S1)]\\@ KINETICS FACT --------- = ------- MECHANISM FICTION Job cpu time: 0 days 8 hours 20 minutes 4.7 seconds. Elapsed time: 0 days 2 hours 6 minutes 16.6 seconds. File lengths (MBytes): RWF= 267 Int= 0 D2E= 0 Chk= 26 Scr= 1 Normal termination of Gaussian 16 at Tue Apr 4 13:08:33 2023. Link1: Proceeding to internal job step number 2. --------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAPFD/6-31G(d,p) Freq --------------------------------------------------------------------- 1/7=1,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,15=1,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,25=1,30=1,70=2,71=2,74=-44,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10; 10/6=1,31=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1,30=1/1,2,3,16; 1/7=1,10=4,30=1/3; 99//99; Structure from the checkpoint file: "/tmp/Gau-19779.chk" -------------- gaussian input -------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). S,0,2.1798956988,5.3389384299,7.7601692421 F,0,-0.0610416915,7.3978773669,1.2267958524 F,0,2.9347146936,10.1401745994,4.8574669829 O,0,2.6614792018,5.9113150726,5.0749239385 H,0,1.7136290987,5.7314369092,5.0073364191 N,0,4.8700358109,6.1886330857,1.5867339721 N,0,4.8252284856,8.2085414647,2.6057105667 N,0,4.6718820953,7.2151355404,3.5091765677 N,0,1.8466458673,7.7192906589,8.7773714193 N,0,-0.0258125748,9.1434792156,16.002365754 C,0,4.9433796086,7.5412313644,1.4725974525 C,0,4.6901859184,6.0228259002,2.8845661618 C,0,4.3712472619,7.5070406343,4.8857058588 C,0,2.8601525313,7.3049076689,5.1667810263 C,0,2.0307010128,8.0872916276,4.1025264607 C,0,1.2984124505,7.3797083741,3.1460701617 C,0,0.6394599765,8.0900420125,2.1515323788 C,0,0.6443730624,9.4871959688,2.1158398427 C,0,1.4024361108,10.1835779873,3.0440528448 C,0,2.0915973331,9.4771177598,3.9944573602 C,0,2.4935248251,7.8358703464,6.4951389016 C,0,2.1606997591,7.1108151092,7.6219185629 C,0,1.7739603666,5.4951660488,9.3860603685 C,0,1.63772599,6.8431251898,9.7648107498 C,0,1.2830216005,7.3134291875,11.1106930787 C,0,1.2046372905,6.4322451169,12.1983365766 C,0,0.8670907819,6.8987744717,13.4599361454 C,0,0.6043157977,8.2629991057,13.6465208304 C,0,0.6824070554,9.1541107426,12.5660610519 C,0,1.020306036,8.6771127105,11.3097989265 C,0,0.2568533161,8.7483280633,14.9457643587 H,0,5.0962316921,8.0492728081,0.5301129345 H,0,4.5702594599,5.0888997262,3.4127432699 H,0,1.2731807049,6.2966905173,3.1213907375 H,0,0.0151647867,9.9839434742,1.3761642115 H,0,2.4893307956,8.913801238,6.6164437067 H,0,1.6380417987,4.616489701,10.0032219325 H,0,1.4152309582,5.3753389809,12.0738784836 H,0,0.8089564236,6.2153020701,14.3003564888 H,0,0.4775775832,10.2087950686,12.7174189174 H,0,1.0832984833,9.3558998772,10.466221004 H,0,4.6603052,8.5378731792,5.0774603174 H,0,4.934276343,6.8359566255,5.5383671821 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,22) 1.7774 calculate D2E/DX2 analytically ! ! R2 R(1,23) 1.6831 calculate D2E/DX2 analytically ! ! R3 R(2,17) 1.3509 calculate D2E/DX2 analytically ! ! R4 R(3,20) 1.3767 calculate D2E/DX2 analytically ! ! R5 R(4,5) 0.9671 calculate D2E/DX2 analytically ! ! R6 R(4,14) 1.4107 calculate D2E/DX2 analytically ! ! R7 R(6,11) 1.3594 calculate D2E/DX2 analytically ! ! R8 R(6,12) 1.3207 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.3515 calculate D2E/DX2 analytically ! ! R10 R(7,11) 1.3203 calculate D2E/DX2 analytically ! ! R11 R(8,12) 1.3461 calculate D2E/DX2 analytically ! ! R12 R(8,13) 1.4389 calculate D2E/DX2 analytically ! ! R13 R(9,22) 1.3431 calculate D2E/DX2 analytically ! ! R14 R(9,24) 1.3365 calculate D2E/DX2 analytically ! ! R15 R(10,31) 1.1629 calculate D2E/DX2 analytically ! ! R16 R(11,32) 1.0815 calculate D2E/DX2 analytically ! ! R17 R(12,33) 1.0796 calculate D2E/DX2 analytically ! ! R18 R(13,14) 1.5502 calculate D2E/DX2 analytically ! ! R19 R(13,42) 1.0876 calculate D2E/DX2 analytically ! ! R20 R(13,43) 1.0924 calculate D2E/DX2 analytically ! ! R21 R(14,15) 1.5597 calculate D2E/DX2 analytically ! ! R22 R(14,21) 1.4768 calculate D2E/DX2 analytically ! ! R23 R(15,16) 1.397 calculate D2E/DX2 analytically ! ! R24 R(15,20) 1.3954 calculate D2E/DX2 analytically ! ! R25 R(16,17) 1.3885 calculate D2E/DX2 analytically ! ! R26 R(16,34) 1.0836 calculate D2E/DX2 analytically ! ! R27 R(17,18) 1.3976 calculate D2E/DX2 analytically ! ! R28 R(18,19) 1.3861 calculate D2E/DX2 analytically ! ! R29 R(18,35) 1.0908 calculate D2E/DX2 analytically ! ! R30 R(19,20) 1.3701 calculate D2E/DX2 analytically ! ! R31 R(21,22) 1.3806 calculate D2E/DX2 analytically ! ! R32 R(21,36) 1.0847 calculate D2E/DX2 analytically ! ! R33 R(23,24) 1.4068 calculate D2E/DX2 analytically ! ! R34 R(23,37) 1.0823 calculate D2E/DX2 analytically ! ! R35 R(24,25) 1.4691 calculate D2E/DX2 analytically ! ! R36 R(25,26) 1.402 calculate D2E/DX2 analytically ! ! R37 R(25,30) 1.403 calculate D2E/DX2 analytically ! ! R38 R(26,27) 1.3868 calculate D2E/DX2 analytically ! ! R39 R(26,38) 1.0848 calculate D2E/DX2 analytically ! ! R40 R(27,28) 1.4018 calculate D2E/DX2 analytically ! ! R41 R(27,39) 1.0848 calculate D2E/DX2 analytically ! ! R42 R(28,29) 1.4027 calculate D2E/DX2 analytically ! ! R43 R(28,31) 1.4298 calculate D2E/DX2 analytically ! ! R44 R(29,30) 1.3856 calculate D2E/DX2 analytically ! ! R45 R(29,40) 1.085 calculate D2E/DX2 analytically ! ! R46 R(30,41) 1.0846 calculate D2E/DX2 analytically ! ! A1 A(22,1,23) 88.854 calculate D2E/DX2 analytically ! ! A2 A(5,4,14) 109.0454 calculate D2E/DX2 analytically ! ! A3 A(11,6,12) 102.4024 calculate D2E/DX2 analytically ! ! A4 A(8,7,11) 102.2606 calculate D2E/DX2 analytically ! ! A5 A(7,8,12) 109.8351 calculate D2E/DX2 analytically ! ! A6 A(7,8,13) 120.9372 calculate D2E/DX2 analytically ! ! A7 A(12,8,13) 128.7864 calculate D2E/DX2 analytically ! ! A8 A(22,9,24) 112.0331 calculate D2E/DX2 analytically ! ! A9 A(6,11,7) 115.2147 calculate D2E/DX2 analytically ! ! A10 A(6,11,32) 123.2423 calculate D2E/DX2 analytically ! ! A11 A(7,11,32) 121.5407 calculate D2E/DX2 analytically ! ! A12 A(6,12,8) 110.2811 calculate D2E/DX2 analytically ! ! A13 A(6,12,33) 127.1924 calculate D2E/DX2 analytically ! ! A14 A(8,12,33) 122.5265 calculate D2E/DX2 analytically ! ! A15 A(8,13,14) 110.5275 calculate D2E/DX2 analytically ! ! A16 A(8,13,42) 107.7827 calculate D2E/DX2 analytically ! ! A17 A(8,13,43) 109.8313 calculate D2E/DX2 analytically ! ! A18 A(14,13,42) 110.5282 calculate D2E/DX2 analytically ! ! A19 A(14,13,43) 108.2984 calculate D2E/DX2 analytically ! ! A20 A(42,13,43) 109.8726 calculate D2E/DX2 analytically ! ! A21 A(4,14,13) 104.731 calculate D2E/DX2 analytically ! ! A22 A(4,14,15) 112.0994 calculate D2E/DX2 analytically ! ! A23 A(4,14,21) 112.259 calculate D2E/DX2 analytically ! ! A24 A(13,14,15) 109.2228 calculate D2E/DX2 analytically ! ! A25 A(13,14,21) 110.9897 calculate D2E/DX2 analytically ! ! A26 A(15,14,21) 107.5406 calculate D2E/DX2 analytically ! ! A27 A(14,15,16) 119.4612 calculate D2E/DX2 analytically ! ! A28 A(14,15,20) 121.956 calculate D2E/DX2 analytically ! ! A29 A(16,15,20) 118.3159 calculate D2E/DX2 analytically ! ! A30 A(15,16,17) 118.6875 calculate D2E/DX2 analytically ! ! A31 A(15,16,34) 122.2772 calculate D2E/DX2 analytically ! ! A32 A(17,16,34) 118.9439 calculate D2E/DX2 analytically ! ! A33 A(2,17,16) 118.3126 calculate D2E/DX2 analytically ! ! A34 A(2,17,18) 119.7716 calculate D2E/DX2 analytically ! ! A35 A(16,17,18) 121.8733 calculate D2E/DX2 analytically ! ! A36 A(17,18,19) 119.1481 calculate D2E/DX2 analytically ! ! A37 A(17,18,35) 118.0699 calculate D2E/DX2 analytically ! ! A38 A(19,18,35) 122.7383 calculate D2E/DX2 analytically ! ! A39 A(18,19,20) 118.722 calculate D2E/DX2 analytically ! ! A40 A(3,20,15) 117.2517 calculate D2E/DX2 analytically ! ! A41 A(3,20,19) 119.6392 calculate D2E/DX2 analytically ! ! A42 A(15,20,19) 123.0479 calculate D2E/DX2 analytically ! ! A43 A(14,21,22) 127.2393 calculate D2E/DX2 analytically ! ! A44 A(14,21,36) 117.3118 calculate D2E/DX2 analytically ! ! A45 A(22,21,36) 115.4466 calculate D2E/DX2 analytically ! ! A46 A(1,22,9) 112.7832 calculate D2E/DX2 analytically ! ! A47 A(1,22,21) 125.7623 calculate D2E/DX2 analytically ! ! A48 A(9,22,21) 121.3699 calculate D2E/DX2 analytically ! ! A49 A(1,23,24) 111.8629 calculate D2E/DX2 analytically ! ! A50 A(1,23,37) 120.3829 calculate D2E/DX2 analytically ! ! A51 A(24,23,37) 127.7499 calculate D2E/DX2 analytically ! ! A52 A(9,24,23) 114.4621 calculate D2E/DX2 analytically ! ! A53 A(9,24,25) 120.3114 calculate D2E/DX2 analytically ! ! A54 A(23,24,25) 125.2231 calculate D2E/DX2 analytically ! ! A55 A(24,25,26) 121.5328 calculate D2E/DX2 analytically ! ! A56 A(24,25,30) 119.1029 calculate D2E/DX2 analytically ! ! A57 A(26,25,30) 119.3641 calculate D2E/DX2 analytically ! ! A58 A(25,26,27) 120.5249 calculate D2E/DX2 analytically ! ! A59 A(25,26,38) 120.8291 calculate D2E/DX2 analytically ! ! A60 A(27,26,38) 118.6435 calculate D2E/DX2 analytically ! ! A61 A(26,27,28) 119.6112 calculate D2E/DX2 analytically ! ! A62 A(26,27,39) 120.3889 calculate D2E/DX2 analytically ! ! A63 A(28,27,39) 119.9996 calculate D2E/DX2 analytically ! ! A64 A(27,28,29) 120.3513 calculate D2E/DX2 analytically ! ! A65 A(27,28,31) 119.7922 calculate D2E/DX2 analytically ! ! A66 A(29,28,31) 119.8565 calculate D2E/DX2 analytically ! ! A67 A(28,29,30) 119.5542 calculate D2E/DX2 analytically ! ! A68 A(28,29,40) 119.9715 calculate D2E/DX2 analytically ! ! A69 A(30,29,40) 120.4742 calculate D2E/DX2 analytically ! ! A70 A(25,30,29) 120.594 calculate D2E/DX2 analytically ! ! A71 A(25,30,41) 119.148 calculate D2E/DX2 analytically ! ! A72 A(29,30,41) 120.2579 calculate D2E/DX2 analytically ! ! A73 L(10,31,28,39,-1) 180.0214 calculate D2E/DX2 analytically ! ! A74 L(10,31,28,39,-2) 179.9989 calculate D2E/DX2 analytically ! ! D1 D(23,1,22,9) -0.4762 calculate D2E/DX2 analytically ! ! D2 D(23,1,22,21) 176.1965 calculate D2E/DX2 analytically ! ! D3 D(22,1,23,24) 0.0941 calculate D2E/DX2 analytically ! ! D4 D(22,1,23,37) 179.4012 calculate D2E/DX2 analytically ! ! D5 D(5,4,14,13) -165.2133 calculate D2E/DX2 analytically ! ! D6 D(5,4,14,15) -46.9069 calculate D2E/DX2 analytically ! ! D7 D(5,4,14,21) 74.2687 calculate D2E/DX2 analytically ! ! D8 D(12,6,11,7) 0.188 calculate D2E/DX2 analytically ! ! D9 D(12,6,11,32) 179.65 calculate D2E/DX2 analytically ! ! D10 D(11,6,12,8) -0.6094 calculate D2E/DX2 analytically ! ! D11 D(11,6,12,33) 179.3745 calculate D2E/DX2 analytically ! ! D12 D(11,7,8,12) -0.6666 calculate D2E/DX2 analytically ! ! D13 D(11,7,8,13) -173.683 calculate D2E/DX2 analytically ! ! D14 D(8,7,11,6) 0.2955 calculate D2E/DX2 analytically ! ! D15 D(8,7,11,32) -179.1766 calculate D2E/DX2 analytically ! ! D16 D(7,8,12,6) 0.846 calculate D2E/DX2 analytically ! ! D17 D(7,8,12,33) -179.1387 calculate D2E/DX2 analytically ! ! D18 D(13,8,12,6) 173.1573 calculate D2E/DX2 analytically ! ! D19 D(13,8,12,33) -6.8274 calculate D2E/DX2 analytically ! ! D20 D(7,8,13,14) 100.5711 calculate D2E/DX2 analytically ! ! D21 D(7,8,13,42) -20.3145 calculate D2E/DX2 analytically ! ! D22 D(7,8,13,43) -139.9947 calculate D2E/DX2 analytically ! ! D23 D(12,8,13,14) -70.9916 calculate D2E/DX2 analytically ! ! D24 D(12,8,13,42) 168.1228 calculate D2E/DX2 analytically ! ! D25 D(12,8,13,43) 48.4426 calculate D2E/DX2 analytically ! ! D26 D(24,9,22,1) 0.7389 calculate D2E/DX2 analytically ! ! D27 D(24,9,22,21) -176.0991 calculate D2E/DX2 analytically ! ! D28 D(22,9,24,23) -0.678 calculate D2E/DX2 analytically ! ! D29 D(22,9,24,25) 179.9583 calculate D2E/DX2 analytically ! ! D30 D(8,13,14,4) 69.1448 calculate D2E/DX2 analytically ! ! D31 D(8,13,14,15) -51.0968 calculate D2E/DX2 analytically ! ! D32 D(8,13,14,21) -169.4977 calculate D2E/DX2 analytically ! ! D33 D(42,13,14,4) -171.6176 calculate D2E/DX2 analytically ! ! D34 D(42,13,14,15) 68.1408 calculate D2E/DX2 analytically ! ! D35 D(42,13,14,21) -50.2601 calculate D2E/DX2 analytically ! ! D36 D(43,13,14,4) -51.2109 calculate D2E/DX2 analytically ! ! D37 D(43,13,14,15) -171.4525 calculate D2E/DX2 analytically ! ! D38 D(43,13,14,21) 70.1467 calculate D2E/DX2 analytically ! ! D39 D(4,14,15,16) -4.8867 calculate D2E/DX2 analytically ! ! D40 D(4,14,15,20) -178.85 calculate D2E/DX2 analytically ! ! D41 D(13,14,15,16) 110.7224 calculate D2E/DX2 analytically ! ! D42 D(13,14,15,20) -63.2408 calculate D2E/DX2 analytically ! ! D43 D(21,14,15,16) -128.7428 calculate D2E/DX2 analytically ! ! D44 D(21,14,15,20) 57.2939 calculate D2E/DX2 analytically ! ! D45 D(4,14,21,22) 8.4239 calculate D2E/DX2 analytically ! ! D46 D(4,14,21,36) -172.1574 calculate D2E/DX2 analytically ! ! D47 D(13,14,21,22) -108.404 calculate D2E/DX2 analytically ! ! D48 D(13,14,21,36) 71.0147 calculate D2E/DX2 analytically ! ! D49 D(15,14,21,22) 132.1828 calculate D2E/DX2 analytically ! ! D50 D(15,14,21,36) -48.3985 calculate D2E/DX2 analytically ! ! D51 D(14,15,16,17) -175.6791 calculate D2E/DX2 analytically ! ! D52 D(14,15,16,34) 0.8047 calculate D2E/DX2 analytically ! ! D53 D(20,15,16,17) -1.4964 calculate D2E/DX2 analytically ! ! D54 D(20,15,16,34) 174.9874 calculate D2E/DX2 analytically ! ! D55 D(14,15,20,3) 0.9481 calculate D2E/DX2 analytically ! ! D56 D(14,15,20,19) 178.0895 calculate D2E/DX2 analytically ! ! D57 D(16,15,20,3) -173.0816 calculate D2E/DX2 analytically ! ! D58 D(16,15,20,19) 4.0598 calculate D2E/DX2 analytically ! ! D59 D(15,16,17,2) 179.6839 calculate D2E/DX2 analytically ! ! D60 D(15,16,17,18) -2.6948 calculate D2E/DX2 analytically ! ! D61 D(34,16,17,2) 3.081 calculate D2E/DX2 analytically ! ! D62 D(34,16,17,18) -179.2978 calculate D2E/DX2 analytically ! ! D63 D(2,17,18,19) -177.9122 calculate D2E/DX2 analytically ! ! D64 D(2,17,18,35) 4.4268 calculate D2E/DX2 analytically ! ! D65 D(16,17,18,19) 4.5005 calculate D2E/DX2 analytically ! ! D66 D(16,17,18,35) -173.1606 calculate D2E/DX2 analytically ! ! D67 D(17,18,19,20) -1.9773 calculate D2E/DX2 analytically ! ! D68 D(35,18,19,20) 175.5691 calculate D2E/DX2 analytically ! ! D69 D(18,19,20,3) 174.7897 calculate D2E/DX2 analytically ! ! D70 D(18,19,20,15) -2.2863 calculate D2E/DX2 analytically ! ! D71 D(14,21,22,1) 3.4909 calculate D2E/DX2 analytically ! ! D72 D(14,21,22,9) 179.8977 calculate D2E/DX2 analytically ! ! D73 D(36,21,22,1) -175.9371 calculate D2E/DX2 analytically ! ! D74 D(36,21,22,9) 0.4697 calculate D2E/DX2 analytically ! ! D75 D(1,23,24,9) 0.309 calculate D2E/DX2 analytically ! ! D76 D(1,23,24,25) 179.6366 calculate D2E/DX2 analytically ! ! D77 D(37,23,24,9) -178.9351 calculate D2E/DX2 analytically ! ! D78 D(37,23,24,25) 0.3925 calculate D2E/DX2 analytically ! ! D79 D(9,24,25,26) -172.7628 calculate D2E/DX2 analytically ! ! D80 D(9,24,25,30) 7.0815 calculate D2E/DX2 analytically ! ! D81 D(23,24,25,26) 7.9462 calculate D2E/DX2 analytically ! ! D82 D(23,24,25,30) -172.2095 calculate D2E/DX2 analytically ! ! D83 D(24,25,26,27) -179.9622 calculate D2E/DX2 analytically ! ! D84 D(24,25,26,38) 0.6217 calculate D2E/DX2 analytically ! ! D85 D(30,25,26,27) 0.1939 calculate D2E/DX2 analytically ! ! D86 D(30,25,26,38) -179.2221 calculate D2E/DX2 analytically ! ! D87 D(24,25,30,29) 179.9703 calculate D2E/DX2 analytically ! ! D88 D(24,25,30,41) 0.0681 calculate D2E/DX2 analytically ! ! D89 D(26,25,30,29) -0.182 calculate D2E/DX2 analytically ! ! D90 D(26,25,30,41) 179.9158 calculate D2E/DX2 analytically ! ! D91 D(25,26,27,28) -0.0785 calculate D2E/DX2 analytically ! ! D92 D(25,26,27,39) -179.8813 calculate D2E/DX2 analytically ! ! D93 D(38,26,27,28) 179.3501 calculate D2E/DX2 analytically ! ! D94 D(38,26,27,39) -0.4527 calculate D2E/DX2 analytically ! ! D95 D(26,27,28,29) -0.0509 calculate D2E/DX2 analytically ! ! D96 D(26,27,28,31) -179.9572 calculate D2E/DX2 analytically ! ! D97 D(39,27,28,29) 179.7527 calculate D2E/DX2 analytically ! ! D98 D(39,27,28,31) -0.1537 calculate D2E/DX2 analytically ! ! D99 D(27,28,29,30) 0.0628 calculate D2E/DX2 analytically ! ! D100 D(27,28,29,40) 179.9881 calculate D2E/DX2 analytically ! ! D101 D(31,28,29,30) 179.9691 calculate D2E/DX2 analytically ! ! D102 D(31,28,29,40) -0.1056 calculate D2E/DX2 analytically ! ! D103 D(28,29,30,25) 0.0547 calculate D2E/DX2 analytically ! ! D104 D(28,29,30,41) 179.9558 calculate D2E/DX2 analytically ! ! D105 D(40,29,30,25) -179.8703 calculate D2E/DX2 analytically ! ! D106 D(40,29,30,41) 0.0308 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.179896 5.338938 7.760169 2 9 0 -0.061042 7.397877 1.226796 3 9 0 2.934715 10.140175 4.857467 4 8 0 2.661479 5.911315 5.074924 5 1 0 1.713629 5.731437 5.007336 6 7 0 4.870036 6.188633 1.586734 7 7 0 4.825228 8.208541 2.605711 8 7 0 4.671882 7.215136 3.509177 9 7 0 1.846646 7.719291 8.777371 10 7 0 -0.025813 9.143479 16.002366 11 6 0 4.943380 7.541231 1.472597 12 6 0 4.690186 6.022826 2.884566 13 6 0 4.371247 7.507041 4.885706 14 6 0 2.860153 7.304908 5.166781 15 6 0 2.030701 8.087292 4.102526 16 6 0 1.298412 7.379708 3.146070 17 6 0 0.639460 8.090042 2.151532 18 6 0 0.644373 9.487196 2.115840 19 6 0 1.402436 10.183578 3.044053 20 6 0 2.091597 9.477118 3.994457 21 6 0 2.493525 7.835870 6.495139 22 6 0 2.160700 7.110815 7.621919 23 6 0 1.773960 5.495166 9.386060 24 6 0 1.637726 6.843125 9.764811 25 6 0 1.283022 7.313429 11.110693 26 6 0 1.204637 6.432245 12.198337 27 6 0 0.867091 6.898774 13.459936 28 6 0 0.604316 8.262999 13.646521 29 6 0 0.682407 9.154111 12.566061 30 6 0 1.020306 8.677113 11.309799 31 6 0 0.256853 8.748328 14.945764 32 1 0 5.096232 8.049273 0.530113 33 1 0 4.570259 5.088900 3.412743 34 1 0 1.273181 6.296691 3.121391 35 1 0 0.015165 9.983943 1.376164 36 1 0 2.489331 8.913801 6.616444 37 1 0 1.638042 4.616490 10.003222 38 1 0 1.415231 5.375339 12.073878 39 1 0 0.808956 6.215302 14.300356 40 1 0 0.477578 10.208795 12.717419 41 1 0 1.083298 9.355900 10.466221 42 1 0 4.660305 8.537873 5.077460 43 1 0 4.934276 6.835957 5.538367 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.207357 0.000000 3 F 5.661034 5.447616 0.000000 4 O 2.787486 4.942679 4.243253 0.000000 5 H 2.819494 4.496551 4.577169 0.967132 0.000000 6 N 6.787499 5.089927 5.482503 4.137886 4.676799 7 N 6.465358 5.141422 3.517905 4.007003 4.646063 8 N 5.272670 5.257682 3.659439 2.862382 3.632782 9 N 2.609949 7.794470 4.733944 4.200101 4.264085 10 N 9.342028 14.878368 11.574407 11.708006 11.642953 11 C 7.212524 5.012504 4.716628 4.565134 5.118694 12 C 5.526370 5.216621 4.891480 2.987600 3.667554 13 C 4.214882 5.748454 2.999636 2.346370 3.198515 14 C 3.324672 4.905660 2.853064 1.410677 1.953394 15 C 4.577560 3.622224 2.366750 2.465423 2.543475 16 C 5.121686 2.352033 3.636831 2.781116 2.520618 17 C 6.434153 1.350900 4.097965 4.169128 3.856485 18 C 7.171076 2.377659 3.631606 5.060812 4.858990 19 C 6.805640 3.633775 2.374496 4.895085 4.875744 20 C 5.595794 4.076401 1.376691 3.769234 3.898578 21 C 2.816617 5.871379 2.861195 2.397735 2.692663 22 C 1.777366 6.776145 4.173525 2.859504 2.989749 23 C 1.683066 8.576779 6.590267 4.421173 4.385509 24 C 2.564198 8.723030 6.052664 4.889926 4.886223 25 C 3.991116 9.975222 7.058429 6.347959 6.319738 26 C 4.673733 11.086437 8.404182 7.289497 7.242975 27 C 6.053420 12.278447 9.422538 8.631531 8.574716 28 C 6.758825 12.467586 9.284504 9.123301 9.070551 29 C 6.316218 11.498522 8.091207 8.399380 8.361366 30 C 5.008785 10.221189 6.887532 7.015465 6.991333 31 C 8.182592 13.788940 10.530049 10.548192 10.487906 32 H 8.253765 5.244726 5.269727 5.581594 6.071235 33 H 4.967542 5.617713 5.502510 2.661326 3.334054 34 H 4.822622 2.565590 4.532883 2.427381 2.017498 35 H 8.186431 2.591497 4.546169 6.104925 5.844143 36 H 3.766099 6.152295 2.190059 3.379474 3.649436 37 H 2.418021 9.362086 7.659716 5.197318 5.119345 38 H 4.381110 11.132351 8.780039 7.129219 7.081798 39 H 6.739550 13.155735 10.444694 9.414502 9.349480 40 H 7.154559 11.841697 8.235355 9.035789 9.001107 41 H 4.966007 9.513692 5.958267 6.589530 6.582816 42 H 4.856186 6.198252 2.365043 3.300624 4.069877 43 H 3.842406 6.622583 3.921700 2.497068 3.445943 6 7 8 9 10 6 N 0.000000 7 N 2.262819 0.000000 8 N 2.188323 1.351526 0.000000 9 N 7.949155 6.870278 5.999167 0.000000 10 N 15.508413 14.278553 13.485793 7.598352 0.000000 11 C 1.359385 1.320306 2.080313 7.936069 15.439373 12 C 1.320684 2.207566 1.346134 6.759354 14.284810 13 C 3.587507 2.428288 1.438896 4.643676 12.066159 14 C 4.254696 3.352187 2.457250 3.772966 11.363056 15 C 4.242162 3.172466 2.844039 4.692918 12.122333 16 C 4.075130 3.662975 3.396944 5.668106 13.044110 17 C 4.672486 4.212004 4.343856 6.745109 13.906757 18 C 5.386715 4.399373 4.829542 6.996210 13.906937 19 C 5.487040 3.975980 4.440413 6.256275 13.078210 20 C 4.932645 3.318229 3.465535 5.101590 12.197729 21 C 5.696809 4.550097 3.747869 2.375001 9.921908 22 C 6.679399 5.785072 4.819914 1.343110 8.896317 23 C 8.419981 7.914909 6.774512 2.307058 7.766909 24 C 8.818000 7.954700 6.962575 1.336544 6.853180 25 C 10.239025 9.256521 8.323286 2.434499 5.384291 26 C 11.229452 10.405882 9.388088 3.711019 4.830676 27 C 12.549932 11.627405 10.658055 4.853781 3.507125 28 C 12.959083 11.820261 10.973097 5.054465 2.592742 29 C 12.119237 10.828927 10.084775 4.215250 3.508544 30 C 10.749462 9.510949 8.736194 2.830804 4.830326 31 C 14.363049 13.169599 12.354704 6.452552 1.162949 32 H 2.151649 2.099265 3.122608 8.870511 16.334725 33 H 2.152577 3.232410 2.130846 6.566297 14.002217 34 H 3.912060 4.066712 3.541905 5.860271 13.255607 35 H 6.165914 5.272623 5.822461 7.953669 14.650387 36 H 6.196150 4.694655 4.159820 2.551374 9.719786 37 H 9.151759 8.819533 7.624288 3.342693 7.697517 38 H 11.071464 10.454727 9.345841 4.067823 5.631030 39 H 13.346508 12.524703 11.505278 5.817400 3.488251 40 H 12.623294 11.187034 10.552057 4.857567 3.489868 41 H 10.159540 8.781008 8.115496 2.472529 5.650146 42 H 4.212848 2.499041 2.051654 4.719756 11.902942 43 H 4.004817 3.239808 2.080923 4.561238 11.807727 11 12 13 14 15 11 C 0.000000 12 C 2.088856 0.000000 13 C 3.460898 2.511807 0.000000 14 C 4.247667 3.193941 1.550248 0.000000 15 C 3.962121 3.580266 2.535393 1.559728 0.000000 16 C 4.014024 3.662464 3.533392 2.554975 1.397043 17 C 4.391568 4.606420 4.662814 3.826178 2.396234 18 C 4.762562 5.381580 5.048046 4.356639 2.797957 19 C 4.689323 5.305336 4.401066 3.862338 2.430946 20 C 4.270843 4.462808 3.142027 2.585250 1.395351 21 C 5.595938 4.598770 2.494844 1.476778 2.449901 22 C 6.763336 5.479464 3.539827 2.560197 3.654658 23 C 8.766670 7.145084 5.571959 4.717764 5.890735 24 C 8.954077 7.571537 5.631926 4.780110 5.810666 25 C 10.312274 8.996866 6.951625 6.149594 7.090295 26 C 11.412691 9.953039 8.040968 7.276335 8.304439 27 C 12.677743 11.279264 9.282593 8.538950 9.504087 28 C 12.944220 11.727420 9.566249 8.826819 9.651595 29 C 11.992589 10.936114 8.678032 7.931675 8.636401 30 C 10.651350 9.565448 7.339404 6.557793 7.301614 31 C 14.315964 13.136031 10.939553 10.221993 11.007239 32 H 1.081548 3.132860 4.448686 5.201233 4.707554 33 H 3.149177 1.079616 2.838420 3.303302 3.989425 34 H 4.211622 3.436133 3.765073 2.778237 2.177778 35 H 5.501222 6.310432 6.117792 5.444260 3.884936 36 H 5.862206 5.208494 2.918225 2.197173 2.685747 37 H 9.604735 7.872015 6.481872 5.666772 6.857030 38 H 11.380953 9.776913 8.059281 7.315670 8.442508 39 H 13.542634 12.059074 10.148603 9.424269 10.439959 40 H 12.389725 11.487097 9.154008 8.433348 9.007183 41 H 9.953819 9.033300 6.735803 5.953809 6.557709 42 H 3.750795 3.336936 1.087630 2.183743 2.840482 43 H 4.126497 2.786292 1.092393 2.158699 3.472496 16 17 18 19 20 16 C 0.000000 17 C 1.388488 0.000000 18 C 2.435292 1.397618 0.000000 19 C 2.807653 2.400337 1.386069 0.000000 20 C 2.397505 2.725629 2.371448 1.370145 0.000000 21 C 3.585058 4.729596 5.032345 4.314186 3.018054 22 C 4.566077 5.761786 6.185736 5.565401 4.331586 23 C 6.535681 7.769097 8.370686 7.895587 6.710158 24 C 6.649119 7.779032 8.153810 7.508833 6.359316 25 C 7.964914 9.015756 9.275803 8.562867 7.481721 26 C 9.102198 10.198333 10.550041 9.895076 8.795543 27 C 10.334078 11.373255 11.637785 10.934677 9.886484 28 C 10.560371 11.496343 11.595554 10.804534 9.841159 29 C 9.605425 10.468834 10.455597 9.604524 8.692672 30 C 8.270857 9.184963 9.237231 8.410590 7.436524 31 C 11.924376 12.816868 12.857024 12.042551 11.127828 32 H 4.659933 4.742729 4.939757 4.951694 4.802942 33 H 4.002987 5.103792 6.036518 6.010556 5.073324 34 H 1.083593 2.135026 3.403800 3.889805 3.398112 35 H 3.400196 2.139580 1.090771 2.178584 3.379927 36 H 3.976835 4.902656 4.897763 3.944065 2.711149 37 H 7.400760 8.643596 9.323194 8.915044 7.741878 38 H 9.150787 10.316220 10.801117 10.230204 9.086204 39 H 11.225574 12.293791 12.617243 11.950055 10.885594 40 H 10.014401 10.777443 10.627418 9.717511 8.901150 41 H 7.585263 8.422199 8.362940 7.474990 6.550961 42 H 4.046472 4.992875 5.079382 4.178134 2.941655 43 H 4.386144 5.611491 6.094755 5.468278 4.176148 21 22 23 24 25 21 C 0.000000 22 C 1.380619 0.000000 23 C 3.788680 2.423239 0.000000 24 C 3.522597 2.221969 1.406771 0.000000 25 C 4.800167 3.603182 2.553715 1.469150 0.000000 26 C 6.013140 4.724205 3.018467 2.505681 1.401998 27 C 7.213310 5.983380 4.403293 3.775040 2.421545 28 C 7.409036 6.328167 5.213491 4.260476 2.791549 29 C 6.471012 5.550221 4.969081 3.755036 2.422177 30 C 5.104803 4.165843 3.793883 2.476228 1.402959 31 C 8.789104 7.742403 6.617778 5.690245 4.221342 32 H 6.511617 7.732513 9.797385 9.934571 11.270790 33 H 4.621670 5.254643 6.607939 7.212893 8.660999 34 H 3.903907 4.658888 6.335559 6.675816 8.053745 35 H 6.079506 7.201919 9.348846 9.103122 10.173503 36 H 1.084743 2.090392 4.457533 3.863308 4.920838 37 H 4.837655 3.487899 1.082328 2.239363 2.937008 38 H 6.191871 4.836067 2.714298 2.745122 2.168271 39 H 8.147726 6.872459 5.059658 4.653192 3.406549 40 H 6.957843 6.196330 5.915814 4.625102 3.407851 41 H 4.479813 3.780378 4.068049 2.667096 2.151028 42 H 2.682826 3.841717 6.012744 5.829186 7.021767 43 H 2.805799 3.479865 5.156555 5.360049 6.679106 26 27 28 29 30 26 C 0.000000 27 C 1.386802 0.000000 28 C 2.410246 1.401775 0.000000 29 C 2.795800 2.433036 1.402702 0.000000 30 C 2.421344 2.794468 2.409317 1.385604 0.000000 31 C 3.716301 2.449678 1.429793 2.451274 3.715935 32 H 12.405915 13.652458 13.865899 12.867267 11.541620 33 H 9.503612 10.859797 11.425140 10.743582 9.372349 34 H 9.078217 10.364021 10.728099 9.885123 8.531142 35 H 11.452023 12.500464 12.404451 11.240446 10.069519 36 H 6.242282 7.316104 7.307449 6.222593 4.923580 37 H 2.881551 4.213320 5.257304 5.298244 4.310151 38 H 1.084846 2.131307 3.386646 3.880514 3.411963 39 H 2.149911 1.084814 2.159269 3.414732 3.879254 40 H 3.880772 3.414570 2.159957 1.084999 2.149883 41 H 3.400398 3.878987 3.396787 2.147268 1.084594 42 H 8.190372 9.345642 9.484482 8.501915 7.218797 43 H 7.643846 8.904897 9.301998 8.534677 7.212381 31 32 33 34 35 31 C 0.000000 32 H 15.222328 0.000000 33 H 12.845523 4.165335 0.000000 34 H 12.118550 4.939836 3.523404 0.000000 35 H 13.627883 5.502363 6.989849 4.268987 0.000000 36 H 8.624901 6.677332 5.405907 4.532514 5.892982 37 H 6.588512 10.652834 7.228795 7.093363 10.289286 38 H 4.578932 12.407990 9.222338 9.000895 11.732029 39 H 2.671627 14.538356 11.573949 11.188896 13.485826 40 H 2.673426 13.210826 11.381580 10.393330 11.352905 41 H 4.595483 10.795237 8.950851 7.958728 9.174120 42 H 10.808242 4.594250 3.830771 4.507962 6.112941 43 H 10.678697 5.155674 2.775427 4.419978 7.171570 36 37 38 39 40 36 H 0.000000 37 H 5.537314 0.000000 38 H 6.592268 2.216555 0.000000 39 H 8.315532 4.659286 2.455669 0.000000 40 H 6.553324 6.323561 4.965444 4.308537 0.000000 41 H 4.122276 4.794175 4.305764 4.963790 2.482382 42 H 2.687549 6.983871 8.335586 10.261045 8.868831 43 H 3.384885 5.977133 7.565051 9.704429 9.098186 41 42 43 41 H 0.000000 42 H 6.519424 0.000000 43 H 6.742691 1.784381 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3401751 0.0577694 0.0549409 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.1072616021 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2815.0624995175 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.00D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-19779.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36582192. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2535. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2888 229. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2535. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2888 229. Error on total polarization charges = 0.01016 SCF Done: E(RAPFD) = -1753.59186300 A.U. after 1 cycles NFock= 1 Conv=0.78D-09 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 519 NBasis= 519 NAE= 108 NBE= 108 NFC= 0 NFV= 0 NROrb= 519 NOA= 108 NOB= 108 NVA= 411 NVB= 411 **** Warning!!: The smallest alpha delta epsilon is 0.34959889D-01 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 44 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 4.44D-14 1.00D-09 XBig12= 2.23D+03 2.56D+01. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 4.44D-14 1.00D-09 XBig12= 4.09D+02 4.37D+00. 129 vectors produced by pass 2 Test12= 4.44D-14 1.00D-09 XBig12= 4.46D+00 2.37D-01. 129 vectors produced by pass 3 Test12= 4.44D-14 1.00D-09 XBig12= 2.50D-02 1.28D-02. 129 vectors produced by pass 4 Test12= 4.44D-14 1.00D-09 XBig12= 6.68D-05 7.76D-04. 127 vectors produced by pass 5 Test12= 4.44D-14 1.00D-09 XBig12= 1.14D-07 2.48D-05. 52 vectors produced by pass 6 Test12= 4.44D-14 1.00D-09 XBig12= 1.62D-10 8.61D-07. 3 vectors produced by pass 7 Test12= 4.44D-14 1.00D-09 XBig12= 1.95D-13 2.48D-08. InvSVY: IOpt=1 It= 1 EMax= 9.24D-14 Solved reduced A of dimension 827 with 132 vectors. Isotropic polarizability for W= 0.000000 660.09 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.04393 -24.75419 -24.74989 -19.23579 -14.46812 Alpha occ. eigenvalues -- -14.41036 -14.39986 -14.38403 -14.36839 -10.32510 Alpha occ. eigenvalues -- -10.31527 -10.29674 -10.29542 -10.29384 -10.28847 Alpha occ. eigenvalues -- -10.28194 -10.28033 -10.27528 -10.27299 -10.26920 Alpha occ. eigenvalues -- -10.26081 -10.26008 -10.24991 -10.24898 -10.24824 Alpha occ. eigenvalues -- -10.24493 -10.24050 -10.22704 -10.21871 -10.19221 Alpha occ. eigenvalues -- -8.05895 -6.00513 -6.00142 -5.99963 -1.23989 Alpha occ. eigenvalues -- -1.22934 -1.11296 -1.09425 -1.02561 -0.93901 Alpha occ. eigenvalues -- -0.93478 -0.90803 -0.88773 -0.87103 -0.86003 Alpha occ. eigenvalues -- -0.85654 -0.82607 -0.79304 -0.79187 -0.76396 Alpha occ. eigenvalues -- -0.75394 -0.73777 -0.68850 -0.67784 -0.65188 Alpha occ. eigenvalues -- -0.64853 -0.63229 -0.62320 -0.61855 -0.60836 Alpha occ. eigenvalues -- -0.59492 -0.58204 -0.56465 -0.56079 -0.54525 Alpha occ. eigenvalues -- -0.53737 -0.52884 -0.51675 -0.50798 -0.50742 Alpha occ. eigenvalues -- -0.49226 -0.48331 -0.47440 -0.47171 -0.46766 Alpha occ. eigenvalues -- -0.46683 -0.45514 -0.45325 -0.44780 -0.44360 Alpha occ. eigenvalues -- -0.43766 -0.43437 -0.42893 -0.42453 -0.42263 Alpha occ. eigenvalues -- -0.41849 -0.39997 -0.39621 -0.38450 -0.38324 Alpha occ. eigenvalues -- -0.38193 -0.37654 -0.36760 -0.35708 -0.35264 Alpha occ. eigenvalues -- -0.34630 -0.33593 -0.33430 -0.32506 -0.32121 Alpha occ. eigenvalues -- -0.30552 -0.29595 -0.28886 -0.28039 -0.26832 Alpha occ. eigenvalues -- -0.26326 -0.24065 -0.19282 Alpha virt. eigenvalues -- -0.15786 -0.07687 -0.02762 -0.01747 -0.00216 Alpha virt. eigenvalues -- 0.00465 0.00816 0.01359 0.02681 0.03256 Alpha virt. eigenvalues -- 0.05059 0.06647 0.08745 0.09735 0.10399 Alpha virt. eigenvalues -- 0.10907 0.12065 0.12779 0.13761 0.14255 Alpha virt. eigenvalues -- 0.15074 0.15380 0.15782 0.16474 0.17009 Alpha virt. eigenvalues -- 0.17325 0.17621 0.17740 0.18457 0.19245 Alpha virt. eigenvalues -- 0.19836 0.20444 0.20790 0.22039 0.22277 Alpha virt. eigenvalues -- 0.23075 0.23961 0.24800 0.25671 0.26788 Alpha virt. eigenvalues -- 0.27247 0.28657 0.29378 0.30061 0.30395 Alpha virt. eigenvalues -- 0.32285 0.32633 0.34335 0.34857 0.35386 Alpha virt. eigenvalues -- 0.36179 0.37275 0.38366 0.39837 0.40062 Alpha virt. eigenvalues -- 0.41180 0.43160 0.44474 0.45283 0.46541 Alpha virt. eigenvalues -- 0.47493 0.48581 0.49172 0.49708 0.50123 Alpha virt. eigenvalues -- 0.50549 0.51471 0.52355 0.53137 0.53240 Alpha virt. eigenvalues -- 0.53744 0.54010 0.54758 0.55003 0.55659 Alpha virt. eigenvalues -- 0.56012 0.56507 0.57089 0.57779 0.57939 Alpha virt. eigenvalues -- 0.58768 0.59245 0.59412 0.59696 0.60154 Alpha virt. eigenvalues -- 0.61055 0.61397 0.61946 0.62296 0.62605 Alpha virt. eigenvalues -- 0.63909 0.64313 0.65044 0.65400 0.66217 Alpha virt. eigenvalues -- 0.66489 0.66743 0.67042 0.67319 0.68121 Alpha virt. eigenvalues -- 0.70293 0.70430 0.70964 0.71271 0.72355 Alpha virt. eigenvalues -- 0.72475 0.72799 0.73744 0.74975 0.75883 Alpha virt. eigenvalues -- 0.76617 0.76955 0.77393 0.77654 0.78520 Alpha virt. eigenvalues -- 0.78824 0.79118 0.79809 0.80163 0.80751 Alpha virt. eigenvalues -- 0.82172 0.82385 0.83201 0.83601 0.83790 Alpha virt. eigenvalues -- 0.84036 0.84854 0.85822 0.86372 0.86518 Alpha virt. eigenvalues -- 0.86799 0.87694 0.88161 0.88503 0.89055 Alpha virt. eigenvalues -- 0.89960 0.90092 0.90660 0.91623 0.92496 Alpha virt. eigenvalues -- 0.92753 0.93759 0.94405 0.95199 0.96403 Alpha virt. eigenvalues -- 0.97854 0.98629 0.99051 1.00284 1.01461 Alpha virt. eigenvalues -- 1.02109 1.02634 1.04210 1.05505 1.06479 Alpha virt. eigenvalues -- 1.07444 1.09936 1.10628 1.11196 1.12844 Alpha virt. eigenvalues -- 1.13657 1.15316 1.16464 1.16574 1.18190 Alpha virt. eigenvalues -- 1.19402 1.21258 1.21451 1.22595 1.22689 Alpha virt. eigenvalues -- 1.23456 1.24233 1.25099 1.25556 1.27122 Alpha virt. eigenvalues -- 1.27482 1.29491 1.29839 1.30408 1.31409 Alpha virt. eigenvalues -- 1.31747 1.33032 1.34953 1.35210 1.35482 Alpha virt. eigenvalues -- 1.36323 1.36708 1.37236 1.37694 1.38441 Alpha virt. eigenvalues -- 1.39087 1.39948 1.41091 1.41943 1.42798 Alpha virt. eigenvalues -- 1.43682 1.43958 1.45618 1.46672 1.47074 Alpha virt. eigenvalues -- 1.47554 1.48673 1.49682 1.49825 1.50242 Alpha virt. eigenvalues -- 1.51511 1.51890 1.53551 1.53811 1.56577 Alpha virt. eigenvalues -- 1.57920 1.58871 1.61862 1.63223 1.64099 Alpha virt. eigenvalues -- 1.66215 1.66698 1.68421 1.70111 1.71837 Alpha virt. eigenvalues -- 1.72716 1.74434 1.75846 1.76198 1.77167 Alpha virt. eigenvalues -- 1.77863 1.78160 1.79176 1.79756 1.80668 Alpha virt. eigenvalues -- 1.81508 1.82027 1.82999 1.83516 1.84748 Alpha virt. eigenvalues -- 1.85146 1.87288 1.87941 1.88461 1.88703 Alpha virt. eigenvalues -- 1.89601 1.91017 1.91396 1.91839 1.92076 Alpha virt. eigenvalues -- 1.92874 1.92928 1.94963 1.95412 1.95901 Alpha virt. eigenvalues -- 1.96148 1.96845 1.97094 1.98134 1.99437 Alpha virt. eigenvalues -- 2.00117 2.01014 2.02342 2.02803 2.03224 Alpha virt. eigenvalues -- 2.04675 2.05767 2.05802 2.06683 2.07024 Alpha virt. eigenvalues -- 2.08351 2.09307 2.10299 2.10706 2.11090 Alpha virt. eigenvalues -- 2.12488 2.13414 2.14582 2.16108 2.17190 Alpha virt. eigenvalues -- 2.19025 2.20085 2.21899 2.22754 2.24334 Alpha virt. eigenvalues -- 2.24726 2.25603 2.26450 2.27461 2.27823 Alpha virt. eigenvalues -- 2.28536 2.30344 2.30442 2.30821 2.31526 Alpha virt. eigenvalues -- 2.32058 2.32979 2.34476 2.35850 2.37028 Alpha virt. eigenvalues -- 2.37435 2.38861 2.39179 2.39450 2.40247 Alpha virt. eigenvalues -- 2.42225 2.42913 2.43720 2.43910 2.45038 Alpha virt. eigenvalues -- 2.47072 2.47355 2.48147 2.49369 2.49615 Alpha virt. eigenvalues -- 2.50184 2.51031 2.51686 2.52458 2.52826 Alpha virt. eigenvalues -- 2.54566 2.55613 2.57037 2.58357 2.59552 Alpha virt. eigenvalues -- 2.59796 2.60637 2.61429 2.62508 2.63383 Alpha virt. eigenvalues -- 2.63640 2.64056 2.64483 2.65672 2.66309 Alpha virt. eigenvalues -- 2.67326 2.67667 2.69577 2.70641 2.70925 Alpha virt. eigenvalues -- 2.72059 2.74422 2.76391 2.77043 2.78020 Alpha virt. eigenvalues -- 2.80332 2.81915 2.82456 2.82937 2.83165 Alpha virt. eigenvalues -- 2.84866 2.87523 2.89000 2.90689 2.93902 Alpha virt. eigenvalues -- 2.95194 2.96498 2.97575 2.98732 3.04556 Alpha virt. eigenvalues -- 3.04833 3.06871 3.07347 3.09205 3.12886 Alpha virt. eigenvalues -- 3.14672 3.16588 3.18399 3.19172 3.21380 Alpha virt. eigenvalues -- 3.25397 3.26476 3.30441 3.33180 3.36041 Alpha virt. eigenvalues -- 3.38950 3.41401 3.41995 3.44216 3.44793 Alpha virt. eigenvalues -- 3.48688 3.51653 3.52036 3.57515 3.67863 Alpha virt. eigenvalues -- 3.81404 3.83732 3.94960 4.03986 4.04970 Alpha virt. eigenvalues -- 4.06008 4.10474 4.12517 4.13381 4.15512 Alpha virt. eigenvalues -- 4.16233 4.17997 4.18951 4.23386 4.26007 Alpha virt. eigenvalues -- 4.29356 4.33595 4.34730 4.39987 4.42308 Alpha virt. eigenvalues -- 4.42959 4.43886 4.48094 4.53035 4.62824 Alpha virt. eigenvalues -- 4.65941 4.71279 4.79404 4.90780 5.21345 Alpha virt. eigenvalues -- 5.47819 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.178105 -0.000000 -0.000003 0.022917 -0.001196 0.000000 2 F -0.000000 9.115254 0.000000 0.000000 0.000000 0.000000 3 F -0.000003 0.000000 9.158600 0.000010 0.000001 -0.000000 4 O 0.022917 0.000000 0.000010 8.206013 0.290353 -0.000065 5 H -0.001196 0.000000 0.000001 0.290353 0.371875 0.000005 6 N 0.000000 0.000000 -0.000000 -0.000065 0.000005 6.781129 7 N -0.000000 0.000000 -0.000053 0.000154 0.000003 -0.068640 8 N -0.000026 0.000000 -0.000462 -0.003081 -0.000162 -0.075885 9 N -0.073437 -0.000000 -0.000007 0.000241 0.000003 -0.000000 10 N -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C -0.000000 -0.000003 0.000014 -0.000003 0.000002 0.448289 12 C 0.000005 -0.000000 -0.000013 0.002947 -0.000367 0.502484 13 C -0.000135 0.000000 -0.002308 -0.067325 0.008214 0.005792 14 C -0.001843 -0.000020 -0.002681 0.194878 -0.024982 -0.000070 15 C 0.000838 0.004379 -0.062571 -0.036154 -0.004986 -0.000215 16 C -0.000030 -0.041969 0.002014 -0.003659 0.003597 -0.000529 17 C -0.000007 0.271120 0.000154 0.000906 0.000010 -0.000076 18 C 0.000000 -0.042532 0.001824 -0.000006 -0.000028 0.000000 19 C -0.000001 0.004030 -0.038744 -0.000084 0.000010 0.000004 20 C -0.000062 0.000028 0.236862 0.002544 0.000403 0.000029 21 C -0.071669 0.000000 -0.002808 -0.055323 -0.003685 -0.000002 22 C 0.265208 0.000000 0.000911 -0.007283 0.001122 0.000000 23 C 0.317096 0.000000 0.000000 0.000644 -0.000136 0.000000 24 C -0.070150 0.000000 -0.000000 0.000027 -0.000002 -0.000000 25 C 0.001879 0.000000 0.000000 0.000000 0.000000 0.000000 26 C 0.000131 -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 -0.000001 0.000000 0.000000 0.000000 -0.000000 0.000000 29 C 0.000013 0.000000 -0.000000 0.000000 -0.000000 -0.000000 30 C 0.000122 -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 0.000000 0.000000 -0.040899 33 H 0.000035 0.000000 0.000000 0.005280 -0.000200 -0.029208 34 H -0.000046 -0.001012 -0.000016 0.008079 0.000616 0.000055 35 H -0.000000 0.000330 -0.000011 -0.000000 -0.000000 0.000000 36 H 0.004034 -0.000000 0.019633 0.002604 -0.000020 -0.000000 37 H -0.026857 0.000000 0.000000 -0.000000 0.000000 0.000000 38 H 0.000012 -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 0.000079 -0.000000 0.000000 0.000000 -0.000000 0.000000 42 H -0.000020 -0.000000 0.012213 0.002859 -0.000192 -0.000183 43 H 0.001070 -0.000000 0.000144 -0.001495 -0.000266 0.000082 7 8 9 10 11 12 1 S -0.000000 -0.000026 -0.073437 -0.000000 -0.000000 0.000005 2 F 0.000000 0.000000 -0.000000 0.000000 -0.000003 -0.000000 3 F -0.000053 -0.000462 -0.000007 0.000000 0.000014 -0.000013 4 O 0.000154 -0.003081 0.000241 0.000000 -0.000003 0.002947 5 H 0.000003 -0.000162 0.000003 0.000000 0.000002 -0.000367 6 N -0.068640 -0.075885 -0.000000 0.000000 0.448289 0.502484 7 N 6.799508 0.282508 -0.000000 0.000000 0.466426 -0.104069 8 N 0.282508 6.745796 0.000000 0.000000 -0.115362 0.375998 9 N -0.000000 0.000000 6.937245 -0.000000 0.000000 0.000000 10 N 0.000000 0.000000 -0.000000 6.743418 0.000000 0.000000 11 C 0.466426 -0.115362 0.000000 0.000000 4.719197 -0.124643 12 C -0.104069 0.375998 0.000000 0.000000 -0.124643 4.704735 13 C -0.052486 0.238221 -0.000027 -0.000000 0.009182 -0.043436 14 C -0.002140 -0.044151 0.002759 -0.000000 -0.000096 -0.002043 15 C -0.000117 -0.012219 -0.000081 -0.000000 0.000578 -0.000018 16 C -0.001108 0.004207 -0.000000 0.000000 0.000596 0.003343 17 C 0.000180 -0.000239 -0.000000 0.000000 0.000453 -0.000015 18 C -0.000146 0.000060 0.000000 0.000000 0.000019 0.000003 19 C 0.000109 -0.000282 -0.000001 0.000000 -0.000000 -0.000033 20 C 0.004094 -0.002678 -0.000018 0.000000 0.000030 -0.000035 21 C -0.000130 0.004877 -0.046013 0.000000 -0.000006 0.000349 22 C -0.000001 -0.000004 0.367327 0.000000 -0.000000 -0.000003 23 C -0.000000 -0.000000 -0.108363 -0.000000 0.000000 -0.000000 24 C -0.000000 -0.000000 0.464966 -0.000000 -0.000000 -0.000000 25 C -0.000000 0.000000 -0.064550 0.000013 -0.000000 -0.000000 26 C -0.000000 -0.000000 0.004962 -0.000094 -0.000000 -0.000000 27 C -0.000000 0.000000 -0.000126 -0.000096 0.000000 0.000000 28 C 0.000000 -0.000000 -0.000003 -0.099754 0.000000 0.000000 29 C -0.000000 0.000000 0.000608 -0.000064 0.000000 -0.000000 30 C -0.000000 0.000000 -0.009961 -0.000092 0.000000 0.000000 31 C 0.000000 0.000000 -0.000000 0.889734 0.000000 0.000000 32 H -0.047499 0.005346 -0.000000 0.000000 0.404052 0.005946 33 H 0.003065 -0.040777 -0.000000 0.000000 0.005362 0.390910 34 H -0.000053 0.000070 0.000000 0.000000 -0.000029 0.001078 35 H -0.000001 -0.000000 -0.000000 0.000000 0.000001 -0.000000 36 H -0.000010 0.000042 0.000681 -0.000000 -0.000000 -0.000006 37 H 0.000000 -0.000000 0.003599 0.000000 0.000000 0.000000 38 H 0.000000 0.000000 0.000022 -0.000000 0.000000 0.000000 39 H 0.000000 -0.000000 0.000001 0.000528 0.000000 -0.000000 40 H 0.000000 -0.000000 -0.000003 0.000519 -0.000000 0.000000 41 H -0.000000 0.000000 0.014791 -0.000000 0.000000 0.000000 42 H 0.004429 -0.029444 0.000002 0.000000 -0.000066 0.003983 43 H 0.002504 -0.035199 -0.000023 0.000000 -0.000227 -0.000853 13 14 15 16 17 18 1 S -0.000135 -0.001843 0.000838 -0.000030 -0.000007 0.000000 2 F 0.000000 -0.000020 0.004379 -0.041969 0.271120 -0.042532 3 F -0.002308 -0.002681 -0.062571 0.002014 0.000154 0.001824 4 O -0.067325 0.194878 -0.036154 -0.003659 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-0.058098 21 C -0.076923 0.366345 -0.067655 0.002683 0.000085 -0.000121 22 C -0.001635 -0.028459 0.001916 0.000105 -0.000003 -0.000002 23 C -0.000002 0.000046 0.000007 -0.000001 -0.000000 -0.000000 24 C 0.000005 -0.000172 0.000003 -0.000000 0.000000 -0.000000 25 C 0.000000 0.000002 -0.000000 -0.000000 -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 0.000000 0.000000 -0.000000 0.000000 31 C 0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 32 H -0.000133 0.000002 0.000002 0.000006 0.000007 0.000006 33 H 0.001865 -0.000445 0.000151 0.000074 -0.000000 0.000000 34 H -0.000736 -0.009549 -0.043386 0.360867 -0.017270 0.006033 35 H 0.000001 0.000014 0.000569 0.005400 -0.046467 0.365743 36 H -0.001274 -0.023073 -0.008501 -0.000203 0.000005 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-0.000000 0.000000 0.000004 -0.000072 -0.015704 -0.044485 27 C -0.000000 -0.000000 -0.000000 0.000002 0.000128 0.006305 28 C 0.000000 0.000000 0.000000 0.000001 -0.000003 0.000614 29 C -0.000000 -0.000000 -0.000000 -0.000014 -0.000211 0.006781 30 C -0.000000 -0.000000 -0.000017 -0.000039 0.010873 -0.042206 31 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000003 32 H 0.000002 0.000001 -0.000000 -0.000000 -0.000000 0.000000 33 H 0.000000 -0.000009 0.000047 -0.000000 0.000000 -0.000000 34 H -0.000131 0.003354 0.000540 -0.000014 -0.000000 -0.000000 35 H -0.031499 0.002954 0.000002 -0.000000 0.000000 0.000000 36 H 0.000159 -0.000090 0.347676 -0.026060 0.000053 0.000442 37 H 0.000000 0.000000 -0.000078 0.002590 0.361497 -0.006943 38 H -0.000000 0.000000 0.000000 -0.000001 0.004191 -0.009920 39 H 0.000000 -0.000000 0.000000 -0.000000 0.000005 -0.000165 40 H -0.000000 0.000000 -0.000000 0.000000 0.000001 -0.000157 41 H -0.000000 -0.000000 -0.000031 -0.000276 0.000541 -0.011118 42 H 0.000094 0.001101 -0.001108 0.000200 0.000000 0.000000 43 H 0.000000 0.000025 -0.002450 0.001180 -0.000003 -0.000002 25 26 27 28 29 30 1 S 0.001879 0.000131 0.000000 -0.000001 0.000013 0.000122 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 -0.064550 0.004962 -0.000126 -0.000003 0.000608 -0.009961 10 N 0.000013 -0.000094 -0.000096 -0.099754 -0.000064 -0.000092 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 0.000002 -0.000000 0.000000 -0.000000 0.000000 -0.000000 15 C -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 16 C -0.000000 -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 -0.000232 0.000004 -0.000000 0.000000 -0.000000 -0.000017 22 C 0.012058 -0.000072 0.000002 0.000001 -0.000014 -0.000039 23 C -0.069655 -0.015704 0.000128 -0.000003 -0.000211 0.010873 24 C 0.338740 -0.044485 0.006305 0.000614 0.006781 -0.042206 25 C 4.844483 0.539173 -0.030829 -0.020958 -0.033711 0.500306 26 C 0.539173 4.946642 0.510626 -0.041819 -0.046102 -0.062441 27 C -0.030829 0.510626 4.854333 0.534574 -0.030834 -0.044958 28 C -0.020958 -0.041819 0.534574 4.916810 0.528646 -0.039874 29 C -0.033711 -0.046102 -0.030834 0.528646 4.875972 0.495368 30 C 0.500306 -0.062441 -0.044958 -0.039874 0.495368 4.965738 31 C 0.001110 0.005072 -0.040733 0.246963 -0.041158 0.004738 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 -0.000013 0.000000 -0.000000 0.000000 0.000000 -0.000004 37 H -0.004487 0.002259 0.000074 0.000001 0.000001 -0.000153 38 H -0.034803 0.374427 -0.028790 0.003259 0.000494 0.004049 39 H 0.002562 -0.026597 0.380309 -0.038322 0.003625 0.000521 40 H 0.002727 0.000444 0.003715 -0.039116 0.380842 -0.026904 41 H -0.038772 0.004175 0.000431 0.003403 -0.031892 0.378302 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 0.000035 -0.000046 -0.000000 0.004034 2 F 0.000000 -0.000000 0.000000 -0.001012 0.000330 -0.000000 3 F 0.000000 0.000000 0.000000 -0.000016 -0.000011 0.019633 4 O 0.000000 0.000000 0.005280 0.008079 -0.000000 0.002604 5 H 0.000000 0.000000 -0.000200 0.000616 -0.000000 -0.000020 6 N 0.000000 -0.040899 -0.029208 0.000055 0.000000 -0.000000 7 N 0.000000 -0.047499 0.003065 -0.000053 -0.000001 -0.000010 8 N 0.000000 0.005346 -0.040777 0.000070 -0.000000 0.000042 9 N -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000681 10 N 0.889734 0.000000 0.000000 0.000000 0.000000 -0.000000 11 C 0.000000 0.404052 0.005362 -0.000029 0.000001 -0.000000 12 C 0.000000 0.005946 0.390910 0.001078 -0.000000 -0.000006 13 C 0.000000 -0.000133 0.001865 -0.000736 0.000001 -0.001274 14 C 0.000000 0.000002 -0.000445 -0.009549 0.000014 -0.023073 15 C -0.000000 0.000002 0.000151 -0.043386 0.000569 -0.008501 16 C -0.000000 0.000006 0.000074 0.360867 0.005400 -0.000203 17 C -0.000000 0.000007 -0.000000 -0.017270 -0.046467 0.000005 18 C -0.000000 0.000006 0.000000 0.006033 0.365743 -0.000014 19 C 0.000000 0.000002 0.000000 -0.000131 -0.031499 0.000159 20 C 0.000000 0.000001 -0.000009 0.003354 0.002954 -0.000090 21 C -0.000000 -0.000000 0.000047 0.000540 0.000002 0.347676 22 C 0.000000 -0.000000 -0.000000 -0.000014 -0.000000 -0.026060 23 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000053 24 C -0.000003 0.000000 -0.000000 -0.000000 0.000000 0.000442 25 C 0.001110 0.000000 -0.000000 -0.000000 0.000000 -0.000013 26 C 0.005072 0.000000 0.000000 -0.000000 -0.000000 0.000000 27 C -0.040733 0.000000 0.000000 0.000000 -0.000000 -0.000000 28 C 0.246963 0.000000 -0.000000 -0.000000 0.000000 0.000000 29 C -0.041158 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 30 C 0.004738 -0.000000 -0.000000 0.000000 -0.000000 -0.000004 31 C 4.656653 0.000000 0.000000 -0.000000 0.000000 0.000000 32 H 0.000000 0.506964 -0.000103 0.000000 0.000000 -0.000000 33 H 0.000000 -0.000103 0.469522 0.000104 0.000000 -0.000001 34 H -0.000000 0.000000 0.000104 0.532780 -0.000144 -0.000021 35 H 0.000000 0.000000 0.000000 -0.000144 0.560894 0.000000 36 H 0.000000 -0.000000 -0.000001 -0.000021 0.000000 0.464973 37 H 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000001 38 H -0.000193 0.000000 0.000000 0.000000 -0.000000 0.000000 39 H -0.005171 0.000000 0.000000 -0.000000 0.000000 0.000000 40 H -0.005300 -0.000000 0.000000 0.000000 -0.000000 -0.000000 41 H -0.000176 -0.000000 -0.000000 0.000000 -0.000000 0.000070 42 H 0.000000 -0.000019 -0.000086 -0.000002 -0.000000 0.000349 43 H 0.000000 0.000005 0.000984 -0.000009 -0.000000 0.000070 37 38 39 40 41 42 1 S -0.026857 0.000012 -0.000000 -0.000000 0.000079 -0.000020 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 0.012213 4 O -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.002859 5 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000192 6 N 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000183 7 N 0.000000 0.000000 0.000000 0.000000 -0.000000 0.004429 8 N -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.029444 9 N 0.003599 0.000022 0.000001 -0.000003 0.014791 0.000002 10 N 0.000000 -0.000000 0.000528 0.000519 -0.000000 0.000000 11 C 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000066 12 C 0.000000 0.000000 -0.000000 0.000000 0.000000 0.003983 13 C -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.374926 14 C -0.000002 -0.000000 -0.000000 -0.000000 0.000000 -0.029076 15 C -0.000000 0.000000 0.000000 0.000000 0.000000 -0.006444 16 C -0.000000 0.000000 0.000000 0.000000 0.000000 0.000033 17 C 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000013 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 0.000094 20 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.001101 21 C -0.000078 0.000000 0.000000 -0.000000 -0.000031 -0.001108 22 C 0.002590 -0.000001 -0.000000 0.000000 -0.000276 0.000200 23 C 0.361497 0.004191 0.000005 0.000001 0.000541 0.000000 24 C -0.006943 -0.009920 -0.000165 -0.000157 -0.011118 0.000000 25 C -0.004487 -0.034803 0.002562 0.002727 -0.038772 0.000000 26 C 0.002259 0.374427 -0.026597 0.000444 0.004175 0.000000 27 C 0.000074 -0.028790 0.380309 0.003715 0.000431 -0.000000 28 C 0.000001 0.003259 -0.038322 -0.039116 0.003403 0.000000 29 C 0.000001 0.000494 0.003625 0.380842 -0.031892 -0.000000 30 C -0.000153 0.004049 0.000521 -0.026904 0.378302 -0.000000 31 C 0.000000 -0.000193 -0.005171 -0.005300 -0.000176 0.000000 32 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000019 33 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000086 34 H -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000002 35 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 36 H 0.000001 0.000000 0.000000 -0.000000 0.000070 0.000349 37 H 0.428541 0.002354 -0.000002 0.000000 -0.000007 0.000000 38 H 0.002354 0.518527 -0.003978 0.000014 -0.000121 0.000000 39 H -0.000002 -0.003978 0.504900 -0.000121 0.000014 0.000000 40 H 0.000000 0.000014 -0.000121 0.506664 -0.003939 0.000000 41 H -0.000007 -0.000121 0.000014 -0.003939 0.507976 0.000000 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.485616 43 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.016743 43 1 S 0.001070 2 F -0.000000 3 F 0.000144 4 O -0.001495 5 H -0.000266 6 N 0.000082 7 N 0.002504 8 N -0.035199 9 N -0.000023 10 N 0.000000 11 C -0.000227 12 C -0.000853 13 C 0.386013 14 C -0.038655 15 C 0.005757 16 C 0.000025 17 C -0.000001 18 C -0.000000 19 C 0.000000 20 C 0.000025 21 C -0.002450 22 C 0.001180 23 C -0.000003 24 C -0.000002 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 0.000005 33 H 0.000984 34 H -0.000009 35 H -0.000000 36 H 0.000070 37 H 0.000000 38 H -0.000000 39 H 0.000000 40 H -0.000000 41 H -0.000000 42 H -0.016743 43 H 0.496083 Mulliken charges: 1 1 S 0.453937 2 F -0.309604 3 F -0.322703 4 O -0.565979 5 H 0.360008 6 N -0.522097 7 N -0.286525 8 N -0.297154 9 N -0.494595 10 N -0.534111 11 C 0.186235 12 C 0.283754 13 C -0.072163 14 C 0.141680 15 C -0.009133 16 C -0.234685 17 C 0.345017 18 C -0.243733 19 C -0.214287 20 C 0.291951 21 C -0.062310 22 C 0.048671 23 C -0.341381 24 C 0.290689 25 C 0.054957 26 C -0.150601 27 C -0.114131 28 C 0.045579 29 C -0.108364 30 C -0.133366 31 C 0.288464 32 H 0.166313 33 H 0.193429 34 H 0.158839 35 H 0.142216 36 H 0.218499 37 H 0.237609 38 H 0.170457 39 H 0.181893 40 H 0.180614 41 H 0.176552 42 H 0.197576 43 H 0.201984 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.453937 2 F -0.309604 3 F -0.322703 4 O -0.205971 6 N -0.522097 7 N -0.286525 8 N -0.297154 9 N -0.494595 10 N -0.534111 11 C 0.352548 12 C 0.477183 13 C 0.327396 14 C 0.141680 15 C -0.009133 16 C -0.075846 17 C 0.345017 18 C -0.101517 19 C -0.214287 20 C 0.291951 21 C 0.156189 22 C 0.048671 23 C -0.103771 24 C 0.290689 25 C 0.054957 26 C 0.019856 27 C 0.067761 28 C 0.045579 29 C 0.072250 30 C 0.043186 31 C 0.288464 APT charges: 1 1 S 0.579354 2 F -0.842870 3 F -0.339306 4 O -0.536751 5 H 0.250250 6 N -0.634694 7 N -0.316940 8 N -0.409176 9 N 0.170356 10 N -0.630939 11 C 0.308841 12 C 0.430599 13 C 0.575824 14 C -0.075011 15 C 0.517707 16 C -0.298663 17 C 0.792845 18 C 0.733061 19 C -1.076848 20 C 0.056001 21 C 0.790942 22 C -0.218074 23 C -0.767901 24 C -0.231583 25 C 0.188751 26 C -0.185705 27 C 0.057804 28 C -0.111109 29 C -0.010349 30 C -0.223995 31 C 0.535442 32 H 0.075349 33 H 0.130192 34 H 0.128141 35 H -0.096514 36 H 0.085695 37 H 0.190486 38 H 0.100783 39 H 0.061063 40 H 0.065795 41 H 0.115212 42 H 0.068825 43 H -0.002892 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S 0.579354 2 F -0.842870 3 F -0.339306 4 O -0.286502 6 N -0.634694 7 N -0.316940 8 N -0.409176 9 N 0.170356 10 N -0.630939 11 C 0.384189 12 C 0.560792 13 C 0.641758 14 C -0.075011 15 C 0.517707 16 C -0.170521 17 C 0.792845 18 C 0.636548 19 C -1.076848 20 C 0.056001 21 C 0.876637 22 C -0.218074 23 C -0.577415 24 C -0.231583 25 C 0.188751 26 C -0.084922 27 C 0.118867 28 C -0.111109 29 C 0.055446 30 C -0.108783 31 C 0.535442 Electronic spatial extent (au): = 101935.7093 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5197 Y= -11.1715 Z= 8.8721 Tot= 14.2754 Quadrupole moment (field-independent basis, Debye-Ang): XX= -181.0709 YY= -344.0234 ZZ= -153.4925 XY= -12.4127 XZ= 43.2842 YZ= -26.6821 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 45.1248 YY= -117.8278 ZZ= 72.7031 XY= -12.4127 XZ= 43.2842 YZ= -26.6821 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1141.7625 YYY= -6000.1251 ZZZ= -4891.4673 XYY= -600.8489 XXY= -1401.7659 XXZ= -1136.3252 XZZ= 117.9447 YZZ= -2159.3921 YYZ= -2025.3274 XYZ= 202.1181 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7432.8250 YYYY= -84927.6043 ZZZZ= -108451.8774 XXXY= -8383.3005 XXXZ= -5455.0817 YYYX= -11169.3799 YYYZ= -38246.9629 ZZZX= -517.9283 ZZZY= -50287.5334 XXYY= -12489.7914 XXZZ= -12274.0031 YYZZ= -34913.7875 XXYZ= -8955.0002 YYXZ= -1154.1989 ZZXY= 113.8009 N-N= 2.815062499517D+03 E-N=-9.734952709063D+03 KE= 1.741021229921D+03 Exact polarizability: 215.255 -61.168 539.686 14.153-321.8601225.332 Approx polarizability: 285.430-183.3211246.834 199.430********2271.465 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -5.6920 -1.7895 -0.0019 -0.0018 0.0015 3.5800 Low frequencies --- 12.8928 13.2031 28.2698 Diagonal vibrational polarizability: 289.5362351 249.3979228 484.7923907 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 12.5311 13.1850 28.1833 Red. masses -- 7.7569 4.2176 8.0413 Frc consts -- 0.0007 0.0004 0.0038 IR Inten -- 1.0195 0.0091 2.6075 Atom AN X Y Z X Y Z X Y Z 1 16 0.07 -0.02 0.01 -0.01 0.00 -0.00 -0.11 -0.08 0.02 2 9 -0.18 0.01 0.21 0.05 -0.06 -0.06 0.09 -0.05 -0.03 3 9 0.13 -0.03 -0.01 -0.08 0.01 0.00 0.02 -0.08 0.05 4 8 0.11 -0.03 0.00 0.00 0.01 0.00 0.02 -0.09 0.01 5 1 0.11 -0.03 0.02 0.01 -0.01 -0.01 0.02 -0.08 -0.01 6 7 -0.07 0.04 -0.11 0.05 0.02 0.04 -0.11 0.29 -0.15 7 7 -0.01 0.02 -0.07 -0.01 0.03 0.02 0.07 0.16 0.11 8 7 0.03 0.00 -0.08 0.00 0.03 0.02 0.00 0.06 -0.01 9 7 0.10 -0.02 -0.00 -0.03 -0.00 -0.00 -0.02 -0.06 0.00 10 7 -0.18 0.05 -0.09 0.08 0.01 0.03 0.14 0.15 -0.02 11 6 -0.07 0.05 -0.09 0.02 0.02 0.03 -0.00 0.29 0.02 12 6 -0.01 0.02 -0.11 0.04 0.03 0.04 -0.11 0.14 -0.17 13 6 0.09 -0.02 -0.06 -0.02 0.04 0.02 0.02 -0.08 0.02 14 6 0.11 -0.03 0.00 -0.02 0.01 0.00 0.02 -0.09 0.02 15 6 0.05 -0.02 0.05 -0.02 -0.01 -0.01 0.03 -0.07 0.02 16 6 -0.03 -0.01 0.11 0.02 -0.02 -0.03 0.05 -0.07 0.00 17 6 -0.10 0.00 0.16 0.02 -0.04 -0.04 0.07 -0.06 -0.01 18 6 -0.09 0.00 0.16 -0.01 -0.04 -0.05 0.06 -0.06 0.01 19 6 -0.01 -0.01 0.11 -0.04 -0.02 -0.03 0.04 -0.07 0.03 20 6 0.05 -0.02 0.05 -0.05 -0.00 -0.02 0.03 -0.07 0.04 21 6 0.14 -0.03 0.01 -0.04 0.01 -0.00 0.02 -0.09 0.02 22 6 0.11 -0.02 0.01 -0.03 0.00 -0.00 -0.03 -0.08 0.01 23 6 0.03 -0.01 -0.00 -0.01 -0.00 -0.00 -0.13 -0.05 0.01 24 6 0.04 -0.01 -0.01 -0.02 -0.01 -0.00 -0.07 -0.05 0.00 25 6 0.00 0.00 -0.02 -0.01 -0.01 0.00 -0.05 -0.01 -0.00 26 6 -0.16 -0.01 -0.04 -0.22 -0.04 -0.04 -0.01 0.02 0.03 27 6 -0.20 0.00 -0.06 -0.20 -0.04 -0.04 0.03 0.06 0.03 28 6 -0.09 0.03 -0.05 0.03 -0.00 0.02 0.03 0.07 -0.01 29 6 0.07 0.04 -0.04 0.25 0.03 0.06 -0.02 0.03 -0.04 30 6 0.12 0.02 -0.02 0.22 0.03 0.05 -0.06 -0.01 -0.04 31 6 -0.14 0.04 -0.07 0.06 0.00 0.02 0.09 0.11 -0.01 32 1 -0.11 0.07 -0.09 0.02 0.02 0.02 0.02 0.40 0.08 33 1 0.01 0.01 -0.12 0.05 0.03 0.04 -0.18 0.08 -0.28 34 1 -0.05 -0.01 0.11 0.04 -0.02 -0.03 0.05 -0.07 -0.01 35 1 -0.15 0.01 0.22 -0.00 -0.05 -0.06 0.07 -0.05 0.01 36 1 0.17 -0.03 0.02 -0.06 0.01 -0.00 0.05 -0.09 0.02 37 1 -0.00 -0.01 -0.01 0.02 -0.01 -0.01 -0.18 -0.04 0.02 38 1 -0.25 -0.03 -0.04 -0.42 -0.08 -0.08 0.00 0.02 0.05 39 1 -0.33 -0.00 -0.07 -0.37 -0.07 -0.07 0.07 0.09 0.05 40 1 0.16 0.05 -0.03 0.43 0.06 0.10 -0.02 0.03 -0.07 41 1 0.24 0.03 -0.00 0.38 0.06 0.09 -0.09 -0.04 -0.06 42 1 0.10 -0.03 -0.06 -0.04 0.04 0.02 0.04 -0.11 0.12 43 1 0.12 -0.04 -0.10 -0.02 0.05 0.03 0.02 -0.16 -0.05 4 5 6 A A A Frequencies -- 30.1138 44.2276 47.6465 Red. masses -- 9.1342 7.1368 9.1560 Frc consts -- 0.0049 0.0082 0.0122 IR Inten -- 1.7046 2.1876 3.2590 Atom AN X Y Z X Y Z X Y Z 1 16 -0.15 -0.01 -0.07 0.14 -0.06 0.04 0.04 -0.10 0.00 2 9 -0.20 -0.02 0.16 -0.16 0.12 -0.01 0.15 0.13 -0.10 3 9 0.03 0.00 -0.05 0.02 -0.06 -0.02 -0.15 0.03 0.22 4 8 0.09 0.00 -0.03 -0.14 -0.05 -0.05 0.04 -0.01 -0.05 5 1 0.10 -0.03 -0.09 -0.15 -0.03 0.02 0.04 -0.03 -0.05 6 7 0.31 -0.02 0.09 0.14 0.07 0.03 0.07 -0.09 0.05 7 7 0.07 0.02 0.01 0.14 0.02 0.13 -0.18 -0.03 -0.08 8 7 0.10 0.04 0.03 -0.02 -0.02 0.06 -0.00 0.00 -0.01 9 7 -0.06 -0.01 -0.05 -0.08 -0.06 -0.02 0.01 -0.11 -0.01 10 7 0.24 0.03 0.01 -0.06 0.11 -0.08 0.04 0.24 -0.13 11 6 0.20 -0.01 0.04 0.23 0.07 0.11 -0.13 -0.08 -0.04 12 6 0.25 0.02 0.08 -0.02 0.01 -0.00 0.15 -0.03 0.06 13 6 0.04 0.06 0.02 -0.10 -0.08 0.05 0.00 0.04 -0.02 14 6 0.05 0.00 -0.02 -0.12 -0.05 -0.03 0.01 -0.01 -0.00 15 6 0.01 -0.01 -0.00 -0.07 -0.02 -0.04 -0.01 0.02 0.04 16 6 -0.05 -0.01 0.05 -0.12 0.03 -0.04 0.07 0.05 -0.04 17 6 -0.13 -0.01 0.10 -0.10 0.07 -0.02 0.05 0.10 -0.00 18 6 -0.15 -0.01 0.11 -0.02 0.07 -0.02 -0.06 0.10 0.13 19 6 -0.08 -0.01 0.05 0.03 0.03 -0.02 -0.14 0.07 0.21 20 6 -0.01 -0.01 -0.00 -0.00 -0.02 -0.03 -0.10 0.04 0.16 21 6 0.01 -0.01 -0.02 -0.15 -0.06 -0.04 0.01 -0.08 0.02 22 6 -0.06 -0.01 -0.05 -0.06 -0.06 -0.01 0.02 -0.11 -0.00 23 6 -0.19 -0.01 -0.08 0.20 -0.05 0.06 0.03 -0.10 0.00 24 6 -0.12 -0.01 -0.06 0.06 -0.05 0.02 0.01 -0.10 -0.01 25 6 -0.09 -0.01 -0.06 0.05 -0.03 0.01 -0.01 -0.07 -0.02 26 6 -0.02 -0.00 -0.05 0.02 -0.00 0.02 -0.01 -0.01 0.02 27 6 0.05 0.01 -0.03 0.00 0.03 0.01 -0.00 0.05 -0.00 28 6 0.05 0.01 -0.03 0.01 0.03 -0.03 0.00 0.06 -0.07 29 6 -0.03 -0.00 -0.04 0.04 0.01 -0.05 -0.01 0.01 -0.12 30 6 -0.10 -0.01 -0.06 0.06 -0.02 -0.03 -0.01 -0.06 -0.09 31 6 0.15 0.02 -0.00 -0.03 0.07 -0.05 0.02 0.15 -0.10 32 1 0.21 -0.04 0.03 0.37 0.12 0.15 -0.24 -0.12 -0.08 33 1 0.30 0.02 0.11 -0.13 -0.01 -0.07 0.30 -0.02 0.12 34 1 -0.04 -0.01 0.04 -0.18 0.03 -0.04 0.15 0.05 -0.13 35 1 -0.22 -0.02 0.16 -0.00 0.11 -0.01 -0.08 0.12 0.16 36 1 0.04 -0.01 -0.01 -0.23 -0.05 -0.05 -0.01 -0.08 0.06 37 1 -0.26 -0.01 -0.10 0.34 -0.04 0.09 0.04 -0.10 0.01 38 1 -0.01 0.00 -0.05 0.01 -0.01 0.05 -0.01 -0.02 0.06 39 1 0.11 0.02 -0.02 -0.03 0.05 0.02 0.00 0.09 0.03 40 1 -0.04 -0.00 -0.04 0.05 0.01 -0.07 -0.01 0.01 -0.17 41 1 -0.16 -0.02 -0.07 0.08 -0.04 -0.04 -0.01 -0.10 -0.13 42 1 0.00 0.07 0.01 -0.08 -0.09 0.11 -0.04 0.06 -0.05 43 1 0.05 0.09 0.05 -0.16 -0.12 0.06 0.04 0.08 -0.01 7 8 9 A A A Frequencies -- 60.6484 80.2567 91.4797 Red. masses -- 10.2024 6.0951 8.0142 Frc consts -- 0.0221 0.0231 0.0395 IR Inten -- 0.8143 0.2607 0.6747 Atom AN X Y Z X Y Z X Y Z 1 16 0.26 0.02 0.04 0.04 0.04 0.00 0.04 0.02 0.10 2 9 -0.02 0.01 0.05 0.08 -0.01 -0.05 0.03 0.09 -0.10 3 9 0.09 0.01 -0.04 -0.10 0.03 0.06 0.05 -0.13 0.03 4 8 0.05 0.02 0.02 -0.02 0.00 0.01 -0.05 -0.11 -0.05 5 1 0.05 0.00 0.08 -0.02 0.03 0.00 -0.06 -0.09 0.02 6 7 -0.14 -0.03 0.01 -0.06 -0.05 -0.06 0.23 0.05 -0.12 7 7 -0.04 -0.01 -0.02 0.28 -0.07 0.01 -0.18 0.01 -0.06 8 7 0.00 0.01 0.01 0.00 -0.07 -0.04 -0.02 -0.05 -0.09 9 7 -0.20 -0.01 -0.04 0.03 0.04 -0.01 -0.04 0.07 -0.04 10 7 0.39 0.05 0.08 0.08 -0.07 0.05 0.03 -0.22 0.17 11 6 -0.12 -0.03 -0.01 0.23 -0.06 -0.01 -0.03 0.07 -0.07 12 6 -0.06 -0.00 0.03 -0.20 -0.05 -0.08 0.22 -0.02 -0.13 13 6 0.03 0.03 0.01 0.02 -0.04 -0.04 -0.02 -0.14 -0.07 14 6 0.03 0.03 0.02 0.02 -0.00 -0.01 -0.02 -0.11 -0.05 15 6 0.03 0.02 0.01 0.02 0.00 -0.01 -0.02 -0.08 -0.02 16 6 -0.01 0.01 0.04 0.08 -0.00 -0.05 -0.01 -0.03 -0.06 17 6 0.02 0.01 0.02 -0.00 -0.00 0.01 0.00 0.03 -0.03 18 6 0.08 0.01 -0.03 -0.17 0.00 0.13 -0.02 0.04 0.06 19 6 0.11 0.01 -0.05 -0.21 0.01 0.15 -0.02 -0.02 0.10 20 6 0.07 0.01 -0.03 -0.09 0.01 0.07 -0.00 -0.07 0.04 21 6 -0.03 0.03 0.00 0.05 0.02 -0.01 -0.00 -0.07 -0.05 22 6 -0.02 0.01 -0.00 0.05 0.04 -0.00 -0.01 0.01 -0.00 23 6 0.13 -0.01 0.01 0.01 0.05 -0.01 0.02 0.10 0.08 24 6 -0.13 -0.02 -0.03 -0.01 0.05 -0.02 -0.02 0.12 0.01 25 6 -0.23 -0.04 -0.05 -0.04 0.04 -0.02 -0.04 0.13 0.01 26 6 -0.22 -0.04 -0.05 -0.05 0.02 -0.04 -0.04 0.10 -0.02 27 6 -0.15 -0.03 -0.04 -0.04 0.00 -0.03 -0.04 0.05 -0.00 28 6 -0.08 -0.02 -0.02 -0.03 0.00 -0.01 -0.04 0.05 0.05 29 6 -0.17 -0.03 -0.04 -0.05 0.02 0.00 -0.04 0.08 0.08 30 6 -0.24 -0.04 -0.05 -0.05 0.03 -0.01 -0.04 0.12 0.05 31 6 0.15 0.01 0.03 0.02 -0.03 0.02 -0.01 -0.06 0.10 32 1 -0.17 -0.05 -0.03 0.42 -0.06 0.02 -0.11 0.12 -0.06 33 1 -0.04 0.01 0.05 -0.44 -0.05 -0.12 0.39 -0.06 -0.16 34 1 -0.05 0.01 0.08 0.19 -0.01 -0.11 -0.01 -0.03 -0.11 35 1 0.10 0.01 -0.04 -0.25 -0.01 0.19 -0.03 0.07 0.10 36 1 -0.14 0.03 -0.02 0.07 0.02 -0.02 0.00 -0.06 -0.10 37 1 0.26 -0.02 0.03 -0.01 0.05 -0.01 0.05 0.13 0.12 38 1 -0.25 -0.05 -0.06 -0.04 0.02 -0.05 -0.04 0.10 -0.04 39 1 -0.11 -0.03 -0.03 -0.04 -0.01 -0.04 -0.03 0.02 -0.03 40 1 -0.14 -0.03 -0.03 -0.05 0.01 0.02 -0.04 0.08 0.11 41 1 -0.27 -0.05 -0.06 -0.05 0.05 0.00 -0.05 0.15 0.08 42 1 0.03 0.03 -0.01 0.04 -0.04 -0.07 0.01 -0.16 0.00 43 1 0.03 0.04 0.01 0.02 -0.03 -0.03 -0.03 -0.20 -0.13 10 11 12 A A A Frequencies -- 103.2055 128.2503 138.8214 Red. masses -- 6.8516 7.6989 9.8174 Frc consts -- 0.0430 0.0746 0.1115 IR Inten -- 3.8117 1.1012 3.2593 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.02 0.04 -0.02 0.06 -0.05 0.02 0.04 0.01 2 9 -0.03 -0.02 0.02 0.05 -0.02 -0.07 0.17 -0.03 -0.06 3 9 -0.12 0.05 0.07 0.11 0.01 -0.17 0.21 0.01 -0.17 4 8 -0.03 0.02 0.01 -0.18 0.02 0.03 0.02 0.03 0.03 5 1 -0.03 0.01 0.09 -0.21 0.12 0.03 0.02 0.03 0.06 6 7 0.19 -0.02 -0.09 0.05 0.05 0.01 0.10 -0.02 -0.09 7 7 0.01 0.00 -0.15 -0.10 -0.01 0.11 -0.02 -0.01 -0.13 8 7 -0.12 0.03 -0.15 0.01 -0.07 0.06 -0.10 0.01 -0.13 9 7 0.16 -0.03 0.10 0.25 0.04 0.10 -0.28 -0.00 -0.00 10 7 0.09 0.11 0.04 0.15 0.19 -0.03 -0.17 0.28 -0.07 11 6 0.19 -0.03 -0.12 -0.07 0.07 0.07 0.10 -0.03 -0.11 12 6 -0.01 0.01 -0.11 0.09 -0.03 0.00 -0.01 -0.00 -0.11 13 6 -0.07 0.05 -0.14 -0.02 -0.14 0.06 -0.00 0.02 -0.10 14 6 -0.04 0.02 0.01 -0.05 0.01 -0.00 0.02 0.03 0.02 15 6 -0.09 0.04 0.05 0.02 0.01 -0.04 -0.01 0.03 0.05 16 6 -0.11 0.03 0.07 0.04 0.01 -0.06 -0.00 0.01 0.05 17 6 -0.01 0.00 -0.01 -0.02 -0.00 -0.03 0.02 -0.01 0.03 18 6 0.14 -0.00 -0.14 -0.15 -0.00 0.05 -0.11 0.00 0.10 19 6 0.11 0.00 -0.13 -0.12 -0.00 0.02 -0.08 0.00 0.07 20 6 -0.03 0.03 0.00 0.00 0.01 -0.06 0.03 0.02 0.00 21 6 0.10 -0.01 0.07 0.06 0.06 0.02 -0.05 0.04 0.02 22 6 0.13 -0.02 0.08 0.14 0.07 0.05 -0.17 0.04 0.00 23 6 -0.06 -0.03 0.03 0.03 0.01 -0.03 0.00 -0.01 0.01 24 6 0.04 -0.03 0.06 0.15 0.00 0.04 -0.15 -0.03 0.01 25 6 -0.02 -0.04 0.05 0.05 -0.05 0.03 -0.06 -0.08 0.06 26 6 -0.06 -0.03 0.06 -0.03 -0.07 0.02 0.01 -0.08 0.07 27 6 -0.08 -0.02 0.05 -0.12 -0.09 0.00 0.10 -0.10 0.11 28 6 -0.08 -0.02 0.04 -0.13 -0.09 0.00 0.11 -0.10 0.14 29 6 -0.08 -0.04 0.03 -0.12 -0.09 0.00 0.09 -0.09 0.15 30 6 -0.06 -0.05 0.04 -0.03 -0.07 0.02 -0.00 -0.08 0.12 31 6 -0.01 0.03 0.04 -0.02 0.00 -0.00 0.01 0.01 0.08 32 1 0.33 -0.05 -0.11 -0.14 0.13 0.10 0.17 -0.04 -0.11 33 1 -0.07 0.02 -0.10 0.19 -0.07 -0.05 -0.04 0.01 -0.10 34 1 -0.17 0.03 0.14 0.09 0.01 -0.09 0.04 0.01 0.04 35 1 0.28 -0.01 -0.26 -0.23 -0.01 0.11 -0.19 -0.01 0.17 36 1 0.15 -0.01 0.10 0.14 0.07 0.00 -0.07 0.05 0.00 37 1 -0.16 -0.04 0.01 -0.06 -0.01 -0.08 0.13 -0.03 0.02 38 1 -0.04 -0.03 0.07 0.00 -0.07 0.02 -0.02 -0.09 0.05 39 1 -0.09 -0.02 0.06 -0.15 -0.10 -0.01 0.14 -0.12 0.10 40 1 -0.09 -0.04 0.01 -0.16 -0.10 0.00 0.11 -0.09 0.17 41 1 -0.05 -0.05 0.03 -0.01 -0.06 0.03 -0.04 -0.06 0.13 42 1 -0.09 0.07 -0.19 0.08 -0.18 0.15 0.02 0.02 -0.13 43 1 0.01 0.10 -0.16 -0.12 -0.25 0.04 0.05 0.02 -0.14 13 14 15 A A A Frequencies -- 159.4255 164.2517 178.8591 Red. masses -- 7.8677 8.8665 9.0980 Frc consts -- 0.1178 0.1409 0.1715 IR Inten -- 9.9603 19.0809 4.7339 Atom AN X Y Z X Y Z X Y Z 1 16 0.05 0.11 -0.08 -0.02 0.08 -0.00 0.05 -0.11 0.10 2 9 -0.03 -0.09 0.17 -0.18 0.13 -0.04 -0.13 -0.02 0.06 3 9 -0.16 0.07 0.20 -0.13 -0.16 0.15 -0.11 0.23 -0.08 4 8 -0.18 0.02 0.08 0.18 -0.08 -0.06 -0.05 0.02 -0.17 5 1 -0.21 0.14 0.11 0.20 -0.18 -0.16 -0.08 0.10 0.01 6 7 0.09 0.04 -0.09 -0.09 -0.01 0.01 -0.05 0.01 -0.06 7 7 -0.08 -0.05 0.09 0.08 0.01 -0.02 0.05 -0.04 0.04 8 7 -0.03 -0.14 -0.00 0.12 0.02 0.01 0.15 -0.08 0.01 9 7 -0.11 0.08 -0.04 0.01 0.10 -0.02 0.00 -0.08 0.01 10 7 -0.06 0.07 -0.12 0.00 0.31 -0.05 -0.12 0.03 0.08 11 6 -0.02 0.06 0.03 -0.04 -0.02 -0.02 -0.07 0.02 -0.01 12 6 0.08 -0.08 -0.10 0.02 0.01 0.03 0.09 -0.05 -0.05 13 6 0.01 -0.21 0.02 0.06 0.05 -0.00 0.09 -0.10 0.01 14 6 -0.01 -0.01 0.04 0.05 -0.06 -0.06 0.05 0.01 -0.07 15 6 0.04 0.03 0.05 0.04 -0.12 -0.11 0.15 0.10 -0.14 16 6 0.07 -0.00 0.07 0.03 -0.07 -0.15 0.19 0.09 -0.16 17 6 0.06 -0.04 0.06 -0.01 0.02 -0.08 0.01 0.03 -0.08 18 6 0.12 -0.04 -0.02 0.06 0.02 -0.03 -0.08 0.03 -0.09 19 6 0.07 0.00 -0.01 0.05 -0.03 0.01 -0.06 0.03 -0.12 20 6 -0.01 0.03 0.07 -0.01 -0.11 -0.01 0.03 0.12 -0.12 21 6 0.04 0.09 0.00 -0.02 -0.01 -0.08 0.07 -0.08 -0.01 22 6 -0.04 0.10 -0.03 -0.00 0.07 -0.02 0.08 -0.09 0.02 23 6 0.01 0.06 -0.09 0.00 0.10 -0.01 -0.12 -0.06 0.06 24 6 -0.07 0.04 -0.07 0.02 0.10 -0.00 -0.11 -0.04 0.02 25 6 -0.04 -0.00 -0.06 0.02 0.03 0.03 -0.11 -0.02 0.04 26 6 0.01 -0.04 -0.08 0.02 -0.04 -0.01 -0.06 0.01 0.08 27 6 0.08 -0.06 -0.05 -0.01 -0.15 0.03 0.05 0.03 0.10 28 6 0.09 -0.07 -0.02 -0.04 -0.17 0.12 0.08 0.04 0.12 29 6 0.06 -0.04 -0.00 -0.05 -0.11 0.17 0.04 0.01 0.10 30 6 -0.01 -0.01 -0.03 -0.02 0.00 0.13 -0.06 -0.01 0.07 31 6 0.04 -0.04 -0.05 -0.02 -0.06 0.08 0.02 0.04 0.11 32 1 -0.04 0.15 0.08 -0.10 -0.04 -0.04 -0.18 0.06 0.00 33 1 0.14 -0.14 -0.19 0.02 0.03 0.05 0.15 -0.08 -0.09 34 1 0.08 -0.00 0.09 -0.00 -0.07 -0.20 0.26 0.09 -0.16 35 1 0.16 -0.07 -0.07 0.08 0.06 -0.02 -0.17 0.01 -0.03 36 1 0.08 0.09 -0.03 -0.06 -0.01 -0.15 0.05 -0.08 0.03 37 1 0.06 0.04 -0.10 -0.01 0.10 -0.01 -0.19 -0.04 0.06 38 1 -0.01 -0.03 -0.12 0.04 -0.03 -0.08 -0.09 0.00 0.09 39 1 0.11 -0.08 -0.07 -0.00 -0.23 -0.03 0.09 0.03 0.10 40 1 0.08 -0.04 0.04 -0.07 -0.12 0.24 0.07 0.02 0.09 41 1 -0.03 0.01 -0.01 -0.03 0.07 0.19 -0.10 -0.00 0.07 42 1 0.15 -0.25 0.09 -0.02 0.08 -0.02 0.14 -0.12 0.05 43 1 -0.07 -0.32 -0.03 0.07 0.11 0.04 0.01 -0.15 0.02 16 17 18 A A A Frequencies -- 190.1479 228.0234 247.0725 Red. masses -- 7.6281 7.4617 7.0678 Frc consts -- 0.1625 0.2286 0.2542 IR Inten -- 6.1909 10.5639 4.1245 Atom AN X Y Z X Y Z X Y Z 1 16 -0.15 -0.04 -0.01 0.00 -0.09 0.13 -0.00 -0.08 0.12 2 9 0.00 -0.08 0.12 0.13 -0.06 -0.01 -0.08 -0.01 0.09 3 9 -0.02 0.12 0.03 0.01 0.12 -0.05 0.06 -0.03 0.02 4 8 0.01 0.01 -0.06 0.01 -0.05 -0.15 -0.13 0.03 0.15 5 1 0.01 0.04 -0.08 -0.00 -0.08 0.06 -0.14 0.12 0.09 6 7 0.01 -0.01 -0.06 -0.04 0.00 0.03 0.06 -0.02 0.07 7 7 0.01 -0.02 -0.05 0.03 -0.01 0.05 -0.10 0.06 -0.08 8 7 0.01 -0.02 -0.05 0.04 -0.01 0.04 -0.19 0.12 -0.04 9 7 -0.15 -0.02 -0.06 0.03 0.03 -0.10 0.04 0.00 -0.02 10 7 0.16 0.03 0.07 0.04 0.11 -0.12 0.02 0.02 -0.11 11 6 0.00 -0.01 -0.05 -0.02 0.01 0.04 0.06 -0.03 -0.02 12 6 0.02 -0.02 -0.06 0.01 -0.01 0.03 -0.10 0.08 0.06 13 6 0.04 -0.02 -0.03 -0.02 -0.01 0.02 -0.07 0.07 -0.01 14 6 0.04 0.00 -0.01 -0.01 -0.05 -0.03 -0.05 0.03 0.04 15 6 0.09 0.06 -0.01 -0.09 0.07 0.10 0.13 -0.01 -0.09 16 6 0.12 0.04 -0.00 -0.19 0.07 0.18 0.28 -0.03 -0.18 17 6 0.05 -0.01 0.02 -0.05 0.02 0.07 0.09 -0.02 -0.04 18 6 0.01 -0.01 0.01 0.00 0.02 -0.02 -0.02 -0.02 0.06 19 6 0.02 0.02 -0.01 -0.01 0.03 -0.02 0.03 -0.01 0.02 20 6 0.05 0.07 0.01 -0.04 0.07 0.04 0.10 -0.01 -0.03 21 6 -0.11 -0.03 -0.04 0.03 -0.12 -0.04 -0.06 -0.01 0.02 22 6 -0.24 -0.04 -0.07 0.03 -0.09 -0.03 0.03 -0.06 0.01 23 6 0.26 0.01 0.09 -0.06 0.08 0.09 -0.07 0.03 0.08 24 6 0.16 0.01 0.04 -0.01 0.13 -0.05 -0.01 0.05 -0.01 25 6 0.19 0.02 0.06 0.02 0.15 -0.08 -0.01 0.08 -0.05 26 6 0.09 0.02 0.05 0.06 0.04 -0.17 0.02 0.01 -0.11 27 6 -0.13 -0.01 0.01 0.03 -0.13 -0.13 0.02 -0.07 -0.09 28 6 -0.21 -0.02 -0.01 -0.01 -0.15 -0.03 0.02 -0.08 -0.06 29 6 -0.11 -0.02 -0.01 -0.02 -0.03 0.07 0.01 -0.01 0.00 30 6 0.10 0.01 0.04 0.01 0.13 0.02 -0.00 0.07 -0.02 31 6 -0.11 -0.00 0.01 0.00 -0.15 -0.03 0.02 -0.09 -0.07 32 1 -0.00 0.00 -0.05 -0.04 0.01 0.04 0.17 -0.10 -0.04 33 1 0.03 -0.03 -0.07 0.01 -0.01 0.03 -0.16 0.12 0.12 34 1 0.16 0.04 0.00 -0.23 0.07 0.23 0.37 -0.03 -0.21 35 1 -0.05 -0.03 0.05 0.09 0.00 -0.10 -0.15 -0.01 0.17 36 1 -0.09 -0.04 -0.02 0.05 -0.12 -0.02 -0.14 -0.01 0.07 37 1 0.51 0.02 0.17 -0.12 0.14 0.14 -0.14 0.06 0.11 38 1 0.13 0.03 0.08 0.11 0.07 -0.27 0.05 0.03 -0.17 39 1 -0.20 -0.01 -0.01 0.04 -0.21 -0.20 0.04 -0.10 -0.12 40 1 -0.17 -0.02 -0.03 -0.04 -0.06 0.21 -0.00 -0.02 0.08 41 1 0.16 0.02 0.05 0.00 0.22 0.09 -0.01 0.10 -0.00 42 1 0.06 -0.02 -0.03 -0.05 -0.00 0.03 -0.12 0.08 0.01 43 1 0.05 -0.03 -0.04 -0.03 0.01 0.05 0.02 0.08 -0.08 19 20 21 A A A Frequencies -- 276.9224 285.5584 293.3931 Red. masses -- 10.0262 5.8476 7.0455 Frc consts -- 0.4530 0.2809 0.3573 IR Inten -- 4.3222 6.1054 3.0175 Atom AN X Y Z X Y Z X Y Z 1 16 -0.03 -0.03 0.14 -0.13 -0.03 0.02 -0.06 0.07 0.04 2 9 -0.09 0.19 -0.16 -0.00 0.01 -0.03 -0.02 0.04 0.01 3 9 -0.10 0.06 -0.11 -0.01 -0.04 0.00 -0.02 0.15 -0.07 4 8 0.13 0.07 0.43 -0.11 0.04 0.08 0.31 -0.12 -0.08 5 1 0.15 0.04 0.22 -0.12 0.14 -0.02 0.37 -0.38 -0.14 6 7 0.00 0.02 -0.11 -0.04 -0.01 -0.00 0.08 0.03 -0.01 7 7 0.04 -0.06 0.05 0.08 0.02 -0.05 -0.16 -0.06 0.12 8 7 0.10 -0.12 -0.01 0.12 0.05 -0.01 -0.22 -0.11 0.02 9 7 -0.14 -0.02 0.02 0.06 0.01 0.00 0.08 0.05 0.08 10 7 0.09 -0.04 -0.10 -0.12 -0.02 -0.06 -0.05 -0.05 -0.08 11 6 -0.03 0.03 -0.01 -0.02 -0.01 -0.04 0.04 0.03 0.09 12 6 0.09 -0.08 -0.10 0.06 0.03 0.02 -0.11 -0.08 -0.05 13 6 0.12 -0.03 0.00 0.04 0.01 -0.02 -0.04 -0.01 0.03 14 6 0.10 0.09 0.11 0.01 0.02 0.00 0.01 -0.07 0.03 15 6 -0.02 -0.02 -0.00 -0.02 -0.00 0.00 0.04 -0.00 0.01 16 6 -0.08 -0.02 -0.01 -0.04 -0.01 0.01 0.06 0.02 -0.03 17 6 -0.05 0.02 -0.05 -0.02 -0.00 0.00 0.03 0.02 -0.02 18 6 -0.02 0.01 -0.07 -0.00 -0.01 -0.01 -0.00 0.02 -0.01 19 6 -0.06 -0.01 -0.06 -0.01 0.00 -0.01 -0.00 -0.01 -0.01 20 6 -0.06 -0.02 -0.06 -0.02 -0.01 -0.01 0.02 0.02 -0.00 21 6 0.08 0.08 0.11 0.08 -0.00 0.02 -0.09 -0.04 -0.01 22 6 -0.05 -0.00 0.04 -0.03 -0.02 -0.01 -0.01 0.05 0.06 23 6 -0.05 -0.01 0.11 0.30 0.03 0.11 0.09 0.03 0.06 24 6 -0.07 -0.00 0.04 0.13 0.03 0.03 0.08 0.02 0.05 25 6 0.05 -0.00 0.02 -0.10 0.01 -0.03 -0.04 -0.03 0.01 26 6 0.09 -0.03 -0.01 -0.18 -0.02 -0.07 -0.09 -0.05 -0.02 27 6 0.01 -0.04 -0.05 0.01 -0.02 -0.02 0.00 -0.02 -0.01 28 6 -0.06 -0.05 -0.11 0.20 0.01 0.03 0.12 0.01 -0.04 29 6 0.02 -0.01 -0.07 -0.00 -0.00 0.00 0.01 -0.01 -0.05 30 6 0.09 0.00 -0.04 -0.18 -0.01 -0.04 -0.09 -0.04 -0.05 31 6 -0.04 -0.05 -0.13 0.18 -0.00 0.02 0.11 0.00 -0.05 32 1 -0.11 0.11 0.02 -0.08 -0.05 -0.07 0.14 0.11 0.15 33 1 0.15 -0.13 -0.18 0.08 0.05 0.05 -0.15 -0.12 -0.14 34 1 -0.12 -0.02 0.02 -0.05 -0.01 0.01 0.05 0.02 -0.03 35 1 0.00 -0.00 -0.11 0.02 -0.01 -0.03 -0.03 0.02 0.01 36 1 0.05 0.08 0.19 0.21 -0.01 0.09 -0.12 -0.02 -0.11 37 1 -0.03 0.01 0.14 0.51 0.04 0.18 0.11 0.03 0.06 38 1 0.14 -0.02 -0.02 -0.30 -0.04 -0.10 -0.16 -0.06 -0.03 39 1 -0.01 -0.02 -0.03 0.01 -0.03 -0.03 -0.02 0.01 0.01 40 1 0.01 -0.01 -0.04 -0.01 -0.01 0.03 0.00 -0.01 -0.05 41 1 0.14 -0.02 -0.05 -0.29 -0.01 -0.05 -0.14 -0.08 -0.09 42 1 0.21 -0.04 -0.08 0.02 0.01 0.03 -0.05 0.02 -0.11 43 1 0.08 -0.04 0.03 0.03 -0.00 -0.02 0.02 0.06 0.05 22 23 24 A A A Frequencies -- 311.3771 345.4145 362.0188 Red. masses -- 10.1965 7.0462 5.0076 Frc consts -- 0.5825 0.4953 0.3867 IR Inten -- 11.5721 28.2363 28.1803 Atom AN X Y Z X Y Z X Y Z 1 16 -0.02 0.18 0.19 0.01 0.04 -0.06 -0.03 -0.01 0.01 2 9 0.00 -0.05 0.02 -0.07 0.15 -0.09 -0.04 -0.01 -0.01 3 9 0.02 -0.02 0.03 -0.05 0.26 -0.10 0.01 -0.16 -0.00 4 8 -0.12 -0.05 -0.27 -0.09 -0.21 0.05 0.03 0.11 -0.19 5 1 -0.16 0.01 0.15 -0.11 -0.12 0.05 0.01 0.16 -0.09 6 7 -0.07 -0.03 -0.01 -0.01 -0.02 0.11 0.04 0.01 0.05 7 7 0.12 0.04 -0.10 -0.01 0.08 -0.07 -0.09 -0.01 0.07 8 7 0.16 0.08 -0.03 -0.04 0.14 -0.01 -0.12 -0.02 0.02 9 7 -0.09 0.10 0.17 -0.08 0.02 -0.03 -0.12 -0.01 -0.01 10 7 0.07 -0.12 -0.17 0.01 0.01 0.03 0.03 0.00 -0.01 11 6 -0.03 -0.03 -0.08 0.02 -0.03 -0.01 0.03 0.01 0.07 12 6 0.08 0.06 0.02 -0.05 0.10 0.11 -0.09 -0.01 0.03 13 6 -0.00 -0.01 -0.02 -0.01 -0.08 0.02 0.05 0.00 0.02 14 6 -0.04 -0.07 -0.02 0.03 -0.21 0.04 0.08 0.08 0.02 15 6 -0.00 -0.00 0.00 0.04 -0.07 0.06 -0.02 0.02 -0.00 16 6 0.01 0.01 -0.02 0.01 -0.05 0.02 0.03 0.00 -0.04 17 6 0.00 -0.00 -0.01 0.02 -0.05 -0.00 0.01 -0.00 -0.04 18 6 -0.01 -0.00 0.00 0.04 -0.06 0.01 0.00 0.00 -0.06 19 6 0.01 -0.03 0.01 0.01 -0.13 0.03 -0.06 0.03 -0.02 20 6 0.02 -0.01 0.02 0.04 -0.05 0.06 -0.08 -0.00 -0.01 21 6 -0.02 -0.03 0.04 0.23 -0.09 0.03 0.32 0.01 0.12 22 6 -0.06 0.13 0.15 -0.01 0.01 0.00 -0.00 0.00 0.02 23 6 -0.10 0.05 0.14 0.06 0.01 -0.04 0.08 -0.01 0.04 24 6 -0.07 0.02 0.12 -0.04 -0.00 -0.03 -0.07 -0.01 0.00 25 6 0.00 -0.13 0.10 -0.00 -0.01 -0.01 -0.02 0.01 -0.00 26 6 0.03 -0.15 0.09 0.02 0.01 0.01 0.03 0.01 -0.00 27 6 0.00 -0.04 0.02 0.01 0.01 0.01 0.03 -0.00 -0.00 28 6 0.01 -0.01 -0.17 -0.03 0.01 0.01 -0.03 -0.01 -0.02 29 6 0.04 -0.02 -0.16 0.01 -0.00 0.00 0.01 0.01 0.00 30 6 0.06 -0.12 -0.08 0.03 -0.00 0.01 0.03 0.02 0.01 31 6 0.02 0.01 -0.22 -0.04 0.01 0.01 -0.04 -0.02 -0.02 32 1 -0.10 -0.10 -0.13 0.07 -0.13 -0.05 0.10 0.03 0.09 33 1 0.10 0.09 0.09 -0.09 0.16 0.21 -0.12 -0.02 0.01 34 1 0.02 0.01 -0.02 0.01 -0.05 0.04 0.06 0.00 -0.08 35 1 -0.02 0.03 0.03 0.05 -0.05 0.01 0.04 -0.02 -0.11 36 1 0.02 -0.01 -0.09 0.54 -0.08 -0.04 0.65 0.00 0.23 37 1 -0.12 0.04 0.11 0.15 0.00 -0.03 0.24 -0.01 0.07 38 1 0.05 -0.15 0.12 0.03 0.01 0.02 0.04 0.02 -0.01 39 1 -0.04 0.08 0.11 0.03 0.01 0.01 0.05 0.00 -0.00 40 1 0.06 -0.02 -0.18 0.02 0.00 -0.01 0.02 0.01 0.02 41 1 0.11 -0.25 -0.17 0.05 0.00 0.02 0.07 0.03 0.02 42 1 -0.07 -0.01 0.08 -0.12 -0.08 0.19 0.16 -0.03 0.01 43 1 0.00 -0.02 -0.04 0.10 -0.12 -0.12 0.01 -0.07 -0.03 25 26 27 A A A Frequencies -- 380.8116 397.2771 404.3662 Red. masses -- 7.8683 4.1002 2.8999 Frc consts -- 0.6723 0.3813 0.2794 IR Inten -- 8.7372 89.1030 0.3213 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.00 0.01 0.00 -0.01 -0.01 -0.00 0.00 0.00 2 9 0.05 -0.02 -0.20 -0.09 0.10 -0.08 0.00 -0.01 0.01 3 9 -0.05 0.04 0.21 0.07 0.08 0.01 0.00 0.00 0.00 4 8 0.00 0.05 -0.04 -0.07 0.09 -0.12 -0.01 -0.01 0.01 5 1 -0.01 0.07 0.06 -0.11 0.14 0.21 -0.00 -0.02 -0.01 6 7 0.02 0.01 0.01 -0.01 0.02 -0.06 -0.00 0.00 -0.01 7 7 -0.05 -0.00 0.02 0.02 -0.05 0.06 0.01 -0.01 0.01 8 7 -0.05 -0.01 0.00 0.03 -0.09 0.02 0.01 -0.01 0.00 9 7 -0.02 -0.00 -0.00 0.01 -0.01 0.01 -0.00 -0.00 0.00 10 7 0.00 -0.00 -0.00 -0.00 0.01 -0.00 0.00 -0.00 -0.00 11 6 0.00 0.01 0.02 -0.02 0.03 0.02 -0.00 0.00 0.00 12 6 -0.03 -0.01 0.00 0.04 -0.06 -0.05 0.01 -0.01 -0.01 13 6 0.02 0.01 0.01 -0.06 0.16 -0.04 -0.02 0.02 -0.01 14 6 0.03 0.04 0.00 -0.02 0.06 0.00 -0.01 -0.01 -0.00 15 6 0.09 0.04 -0.09 -0.04 0.00 0.06 -0.00 -0.00 -0.00 16 6 -0.09 0.00 0.04 0.06 -0.11 0.02 0.00 0.01 -0.01 17 6 -0.25 -0.06 0.07 0.05 -0.15 -0.01 -0.00 0.01 -0.00 18 6 -0.27 -0.06 0.20 0.08 -0.15 0.07 -0.00 0.01 0.00 19 6 0.29 -0.10 -0.21 0.02 -0.12 0.06 0.01 0.00 -0.00 20 6 0.29 0.01 -0.14 0.01 -0.00 0.12 0.00 -0.00 -0.00 21 6 0.06 0.01 0.02 -0.03 0.03 0.02 0.01 -0.01 0.00 22 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 0.00 23 6 0.01 0.00 0.01 -0.00 -0.01 0.01 -0.00 0.00 -0.00 24 6 -0.01 -0.00 -0.00 0.01 -0.02 0.01 -0.01 0.00 -0.00 25 6 -0.00 -0.00 0.00 0.00 0.02 -0.01 0.00 0.00 0.00 26 6 0.00 -0.00 0.00 0.00 0.02 -0.02 -0.19 -0.03 -0.04 27 6 0.00 -0.00 0.00 -0.01 -0.00 -0.01 0.20 0.03 0.04 28 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 29 6 0.00 -0.00 -0.00 0.00 0.01 0.01 -0.20 -0.03 -0.04 30 6 0.01 -0.00 0.00 -0.01 0.02 -0.00 0.20 0.03 0.04 31 6 -0.01 -0.00 -0.00 0.01 -0.01 0.01 -0.01 -0.00 -0.00 32 1 0.02 0.02 0.03 -0.06 0.09 0.05 -0.01 0.01 0.01 33 1 -0.04 -0.01 -0.01 0.06 -0.11 -0.13 0.01 -0.01 -0.01 34 1 -0.05 0.00 0.10 0.16 -0.11 0.09 0.00 0.01 -0.01 35 1 -0.46 0.03 0.43 0.07 -0.16 0.07 -0.01 0.01 0.01 36 1 0.09 0.01 0.05 -0.05 0.03 0.05 0.02 -0.01 -0.00 37 1 0.04 0.00 0.02 -0.01 -0.02 -0.01 0.04 -0.00 0.00 38 1 0.00 -0.00 0.00 0.01 0.02 -0.03 -0.45 -0.08 -0.09 39 1 0.01 0.00 0.00 -0.01 -0.02 -0.03 0.42 0.07 0.09 40 1 0.01 -0.00 -0.00 0.00 0.01 0.02 -0.43 -0.07 -0.09 41 1 0.01 -0.00 0.00 -0.03 0.03 0.00 0.43 0.07 0.09 42 1 0.05 0.01 -0.01 -0.27 0.28 -0.35 -0.07 0.05 -0.06 43 1 0.02 0.00 -0.00 0.07 0.48 0.18 0.01 0.09 0.03 28 29 30 A A A Frequencies -- 409.2071 431.0044 442.4608 Red. masses -- 2.6320 9.4055 6.0608 Frc consts -- 0.2597 1.0294 0.6991 IR Inten -- 2.2594 444.9744 1.7610 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.01 -0.01 0.00 -0.01 0.02 -0.01 0.06 -0.08 2 9 0.03 -0.08 0.05 0.18 0.26 0.16 0.02 0.02 0.02 3 9 0.01 -0.01 0.00 -0.24 -0.09 -0.19 -0.03 -0.00 -0.03 4 8 -0.04 -0.10 0.08 -0.09 0.01 -0.08 0.03 -0.03 -0.05 5 1 -0.02 -0.10 -0.10 -0.12 0.13 -0.07 0.06 -0.10 -0.21 6 7 -0.01 0.02 -0.03 0.01 0.01 -0.01 -0.02 -0.01 -0.03 7 7 0.02 -0.03 0.05 -0.02 -0.01 0.02 0.05 0.00 -0.05 8 7 0.03 -0.05 0.02 -0.01 -0.02 0.01 0.04 0.01 -0.01 9 7 -0.03 0.01 -0.00 -0.00 0.02 -0.01 0.02 -0.13 0.20 10 7 0.02 0.00 0.00 -0.00 -0.01 0.00 0.06 0.03 -0.06 11 6 -0.02 0.03 0.02 -0.00 0.01 0.01 -0.01 -0.01 -0.05 12 6 0.03 -0.04 -0.02 -0.01 -0.02 -0.01 0.04 0.01 -0.02 13 6 -0.10 0.13 -0.05 0.00 0.07 -0.01 -0.02 -0.04 0.02 14 6 -0.04 -0.08 -0.00 0.02 -0.01 -0.02 -0.05 -0.00 0.06 15 6 -0.02 -0.01 -0.01 0.06 -0.10 -0.00 -0.03 -0.02 0.05 16 6 0.02 0.06 -0.06 0.07 -0.20 0.13 0.05 -0.00 -0.02 17 6 -0.02 0.08 -0.03 0.12 0.01 0.30 0.01 0.02 0.02 18 6 -0.05 0.08 -0.01 -0.02 -0.03 0.14 -0.04 0.01 0.02 19 6 0.03 0.02 -0.01 0.08 0.18 -0.15 0.05 -0.01 -0.05 20 6 0.02 -0.01 -0.02 -0.06 -0.12 -0.26 -0.01 -0.02 -0.02 21 6 0.11 -0.04 0.02 -0.00 -0.02 -0.02 -0.10 0.01 0.11 22 6 0.01 0.00 0.01 -0.00 -0.00 -0.01 0.01 0.01 0.14 23 6 0.03 0.00 -0.01 -0.01 0.02 -0.01 0.10 -0.18 0.01 24 6 -0.03 0.00 -0.01 0.00 0.04 -0.01 -0.05 -0.17 0.11 25 6 -0.03 -0.01 -0.00 0.01 -0.02 0.02 -0.15 0.13 -0.03 26 6 0.04 0.00 0.01 -0.00 -0.02 0.02 0.01 0.12 -0.08 27 6 -0.01 -0.00 0.00 -0.01 -0.00 0.01 0.09 0.01 -0.05 28 6 -0.02 -0.00 -0.00 0.01 0.01 -0.00 -0.05 -0.04 -0.03 29 6 0.04 0.01 0.01 -0.00 -0.01 -0.01 0.05 0.10 0.07 30 6 -0.02 -0.01 -0.00 0.00 -0.03 0.00 -0.02 0.19 0.01 31 6 -0.03 -0.00 -0.01 0.01 0.02 -0.01 -0.10 -0.16 -0.03 32 1 -0.06 0.07 0.04 0.00 0.03 0.02 -0.04 -0.03 -0.06 33 1 0.05 -0.07 -0.07 -0.01 -0.03 -0.04 0.07 0.01 -0.01 34 1 -0.00 0.06 -0.12 0.05 -0.20 0.00 0.07 -0.00 -0.08 35 1 -0.05 0.13 0.03 -0.17 -0.31 0.08 -0.09 0.00 0.05 36 1 0.26 -0.04 0.01 -0.01 -0.01 -0.04 -0.17 0.01 0.07 37 1 0.09 0.00 0.01 -0.02 0.04 0.01 0.18 -0.29 -0.12 38 1 0.09 0.01 0.02 -0.01 -0.03 0.04 0.11 0.16 -0.19 39 1 -0.02 0.00 0.00 -0.03 0.01 0.02 0.21 -0.02 -0.07 40 1 0.10 0.02 0.02 -0.01 -0.01 -0.03 0.14 0.10 0.22 41 1 -0.02 -0.01 -0.01 -0.01 -0.04 -0.01 0.04 0.25 0.06 42 1 -0.43 0.28 -0.35 -0.17 0.15 -0.17 0.06 -0.08 0.11 43 1 0.11 0.51 0.16 0.12 0.25 0.07 -0.07 -0.13 -0.03 31 32 33 A A A Frequencies -- 462.8504 487.8487 518.1998 Red. masses -- 5.4806 4.9607 1.3665 Frc consts -- 0.6918 0.6956 0.2162 IR Inten -- 5.9498 17.6418 115.1562 Atom AN X Y Z X Y Z X Y Z 1 16 0.06 0.03 -0.03 -0.00 0.03 -0.00 -0.02 0.02 0.01 2 9 -0.00 -0.01 0.01 0.02 -0.02 0.00 0.01 0.01 0.02 3 9 -0.01 -0.02 -0.02 -0.04 0.01 0.03 -0.01 -0.02 -0.00 4 8 -0.00 -0.03 -0.02 -0.07 0.01 -0.02 0.02 -0.01 -0.01 5 1 -0.01 -0.02 0.05 -0.11 0.14 0.24 -0.04 -0.08 0.96 6 7 -0.01 -0.00 -0.01 0.02 0.01 0.00 -0.00 -0.00 0.01 7 7 0.02 -0.00 -0.01 -0.04 -0.01 0.01 0.00 0.00 0.00 8 7 0.01 0.00 -0.00 -0.03 -0.01 0.00 0.00 0.00 -0.00 9 7 -0.10 -0.06 0.05 -0.02 -0.06 0.05 0.00 -0.02 -0.01 10 7 -0.11 -0.01 -0.05 -0.01 0.00 -0.03 -0.01 0.02 0.05 11 6 -0.00 -0.00 -0.01 0.01 0.01 0.01 -0.00 -0.00 0.00 12 6 0.01 0.00 -0.00 -0.03 -0.01 -0.01 0.00 0.00 0.01 13 6 -0.00 -0.00 0.00 0.06 0.06 0.00 -0.01 -0.01 -0.00 14 6 0.00 -0.02 0.05 0.07 -0.02 -0.00 0.00 -0.01 0.01 15 6 -0.04 -0.00 0.05 0.25 -0.06 -0.19 -0.02 0.01 0.01 16 6 0.04 0.03 -0.04 -0.16 0.01 0.09 0.01 0.01 -0.01 17 6 -0.00 0.03 -0.02 -0.00 0.03 -0.01 0.04 0.02 -0.03 18 6 -0.05 0.03 -0.01 0.09 0.02 -0.09 -0.04 0.02 -0.01 19 6 0.04 -0.02 -0.05 -0.22 -0.03 0.19 0.01 -0.02 -0.03 20 6 -0.02 -0.01 0.00 0.19 -0.06 -0.13 -0.01 0.00 -0.01 21 6 0.06 -0.01 0.09 -0.01 0.00 -0.01 0.01 0.02 -0.01 22 6 -0.11 -0.01 0.03 -0.01 0.01 0.02 0.01 0.01 -0.01 23 6 -0.13 -0.08 -0.04 -0.01 -0.07 0.01 0.01 -0.03 0.01 24 6 0.06 -0.06 0.06 -0.00 -0.06 0.04 0.02 -0.03 -0.02 25 6 0.28 0.11 0.06 0.01 0.04 0.01 0.00 -0.01 -0.05 26 6 0.02 0.05 -0.03 0.00 0.03 -0.01 0.00 0.01 -0.04 27 6 -0.17 -0.03 -0.06 -0.01 -0.00 -0.01 0.01 0.01 -0.04 28 6 0.10 0.01 0.01 0.01 -0.01 -0.01 -0.00 0.01 0.02 29 6 -0.18 0.01 -0.01 -0.02 0.02 0.01 0.01 -0.02 -0.02 30 6 0.01 0.08 0.01 -0.00 0.05 0.00 0.00 -0.02 -0.03 31 6 0.29 -0.02 0.06 0.03 -0.04 0.00 -0.02 0.00 0.05 32 1 -0.01 -0.00 -0.01 0.03 0.02 0.02 0.00 -0.00 0.00 33 1 0.02 0.00 -0.00 -0.06 -0.01 -0.02 0.00 0.00 0.01 34 1 0.07 0.03 -0.09 -0.49 0.01 0.25 -0.04 0.02 0.10 35 1 -0.10 0.06 0.04 0.20 0.04 -0.16 -0.12 0.03 0.06 36 1 0.17 -0.01 0.09 -0.06 0.01 -0.04 -0.02 0.02 -0.03 37 1 -0.21 -0.13 -0.13 -0.00 -0.11 -0.04 0.02 -0.04 0.00 38 1 -0.13 0.03 -0.11 -0.00 0.03 -0.04 0.00 0.01 -0.03 39 1 -0.41 -0.08 -0.12 -0.03 -0.01 -0.02 0.03 -0.02 -0.06 40 1 -0.45 -0.04 -0.01 -0.05 0.02 0.04 0.03 -0.02 -0.04 41 1 -0.17 0.07 -0.02 -0.02 0.05 0.01 0.00 -0.00 -0.02 42 1 -0.04 0.01 -0.01 -0.10 0.14 -0.16 -0.02 -0.01 0.00 43 1 0.03 0.03 0.00 0.21 0.24 0.05 -0.00 -0.01 -0.00 34 35 36 A A A Frequencies -- 535.3892 537.6272 557.6459 Red. masses -- 6.6018 4.2354 5.8676 Frc consts -- 1.1149 0.7213 1.0751 IR Inten -- 827.3949 169.1915 6.3914 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.11 0.05 0.02 -0.13 -0.10 -0.06 -0.06 0.01 2 9 -0.05 0.02 -0.07 -0.01 0.01 -0.00 0.01 -0.00 0.04 3 9 0.08 -0.05 0.10 0.01 -0.02 0.03 -0.02 0.05 -0.00 4 8 0.05 -0.09 0.09 0.05 -0.04 -0.01 0.07 0.02 -0.03 5 1 0.10 -0.26 -0.12 0.02 -0.19 0.74 0.13 -0.20 -0.26 6 7 -0.01 -0.00 0.01 -0.01 -0.00 -0.00 -0.03 -0.01 -0.02 7 7 0.02 0.01 0.00 0.02 0.00 -0.01 0.06 -0.00 -0.01 8 7 0.01 0.01 0.00 0.01 0.01 -0.00 0.01 0.01 0.00 9 7 0.01 -0.08 0.01 -0.02 0.07 0.02 -0.13 0.04 -0.00 10 7 -0.02 0.02 0.04 0.05 -0.07 -0.15 -0.10 0.01 0.04 11 6 -0.01 0.00 0.00 -0.01 -0.00 -0.01 -0.02 -0.01 -0.02 12 6 0.02 0.00 0.01 0.02 0.01 0.00 0.05 0.01 -0.00 13 6 -0.10 -0.03 -0.03 -0.07 -0.02 -0.00 -0.17 -0.04 -0.01 14 6 -0.09 -0.03 -0.09 -0.05 -0.01 0.00 -0.16 0.06 -0.02 15 6 0.00 0.18 -0.11 -0.01 0.04 -0.03 -0.03 -0.04 -0.03 16 6 0.03 -0.08 0.08 0.01 -0.01 0.02 -0.03 -0.04 -0.01 17 6 0.04 -0.16 0.03 0.06 -0.03 -0.03 0.07 0.00 -0.02 18 6 0.06 -0.16 0.06 -0.01 -0.03 0.01 0.03 -0.00 0.05 19 6 -0.12 0.34 -0.05 -0.05 0.07 -0.01 -0.02 -0.01 0.08 20 6 -0.00 0.24 -0.12 0.03 0.05 -0.06 0.12 -0.05 -0.06 21 6 0.06 -0.11 -0.04 0.02 0.02 0.03 0.02 0.13 0.06 22 6 -0.03 -0.05 -0.02 0.01 0.03 0.02 0.29 0.08 0.10 23 6 -0.01 -0.07 0.01 0.02 0.08 -0.06 0.09 0.00 0.02 24 6 -0.02 -0.06 -0.00 -0.02 0.08 0.04 -0.13 0.00 -0.05 25 6 0.02 -0.00 -0.03 -0.03 0.04 0.13 -0.01 -0.03 -0.05 26 6 0.02 0.01 -0.03 -0.02 -0.02 0.13 0.10 0.01 -0.03 27 6 -0.01 0.01 -0.04 -0.02 -0.03 0.12 -0.07 -0.00 -0.07 28 6 -0.01 0.01 0.01 0.02 -0.02 -0.05 -0.11 -0.01 -0.01 29 6 -0.01 -0.01 -0.02 -0.03 0.08 0.07 -0.06 -0.05 -0.05 30 6 0.02 -0.00 -0.03 -0.04 0.07 0.10 0.10 -0.02 -0.02 31 6 0.02 -0.01 0.05 0.03 -0.02 -0.15 0.21 0.06 0.10 32 1 -0.02 -0.01 -0.00 -0.02 -0.01 -0.01 -0.04 -0.01 -0.03 33 1 0.04 0.01 0.02 0.04 0.01 0.01 0.11 0.00 0.00 34 1 0.13 -0.09 0.29 -0.05 -0.01 0.19 -0.17 -0.04 0.03 35 1 0.04 -0.40 -0.10 -0.08 -0.09 0.03 -0.02 0.01 0.10 36 1 0.29 -0.11 0.01 0.07 0.03 -0.01 -0.11 0.14 0.01 37 1 0.08 -0.12 -0.04 0.05 0.11 -0.01 0.20 0.04 0.10 38 1 0.01 0.01 -0.03 -0.03 -0.01 0.08 0.25 0.03 0.02 39 1 -0.02 -0.02 -0.06 -0.05 0.06 0.19 0.02 -0.02 -0.08 40 1 -0.02 -0.01 -0.04 -0.04 0.07 0.18 0.04 -0.02 -0.08 41 1 0.00 0.01 -0.02 -0.03 0.04 0.07 0.24 0.01 0.02 42 1 -0.12 -0.03 0.02 -0.07 -0.03 0.04 -0.02 -0.11 0.14 43 1 -0.14 -0.04 -0.01 -0.10 -0.05 -0.00 -0.34 -0.19 -0.02 37 38 39 A A A Frequencies -- 565.5832 570.7068 582.3084 Red. masses -- 4.3765 6.7103 3.6583 Frc consts -- 0.8248 1.2877 0.7309 IR Inten -- 14.3031 19.2583 93.1857 Atom AN X Y Z X Y Z X Y Z 1 16 -0.04 0.07 -0.02 0.01 0.03 0.00 0.03 0.02 -0.00 2 9 0.02 -0.00 -0.03 -0.01 0.01 0.02 -0.03 0.01 0.01 3 9 0.03 -0.01 -0.01 -0.02 0.00 0.00 -0.01 -0.02 0.01 4 8 -0.04 -0.01 0.03 0.01 0.02 -0.01 -0.02 0.01 0.01 5 1 -0.09 0.12 0.37 0.03 -0.03 -0.14 -0.02 0.07 -0.13 6 7 0.02 0.01 0.02 -0.01 -0.00 -0.01 0.01 0.00 0.00 7 7 -0.05 0.00 0.01 0.02 -0.00 -0.00 -0.01 -0.00 0.00 8 7 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 9 7 -0.05 -0.07 -0.05 0.03 -0.04 0.00 0.11 0.01 0.00 10 7 -0.04 -0.06 -0.06 0.02 -0.13 0.06 -0.07 -0.01 -0.03 11 6 0.01 0.01 0.02 -0.00 -0.00 -0.01 0.00 0.00 0.00 12 6 -0.04 -0.00 0.01 0.01 0.00 -0.00 -0.01 -0.00 -0.00 13 6 0.10 0.02 -0.01 -0.03 -0.00 0.00 0.05 0.01 0.01 14 6 0.09 -0.03 -0.05 -0.03 0.01 0.02 0.05 -0.01 0.02 15 6 0.04 0.01 -0.02 -0.03 -0.00 0.02 -0.03 0.02 0.06 16 6 0.04 0.00 -0.02 -0.03 0.01 0.02 -0.04 0.03 0.04 17 6 -0.15 0.00 0.10 0.10 0.00 -0.07 0.15 -0.01 -0.11 18 6 0.01 0.00 -0.03 -0.02 0.00 0.01 -0.05 -0.00 0.00 19 6 0.04 0.02 -0.05 -0.02 -0.02 0.01 -0.01 -0.02 -0.03 20 6 -0.13 0.03 0.10 0.06 -0.02 -0.04 0.02 0.01 -0.03 21 6 -0.04 -0.07 -0.10 0.01 -0.00 0.03 -0.01 -0.05 -0.01 22 6 0.21 -0.05 0.01 -0.07 -0.03 -0.01 -0.17 -0.04 -0.05 23 6 0.06 -0.02 0.03 -0.01 -0.03 0.01 -0.01 0.02 0.00 24 6 -0.07 -0.03 0.00 0.02 -0.02 0.01 0.03 0.01 0.00 25 6 -0.07 0.03 0.03 -0.00 0.12 -0.05 -0.16 -0.04 -0.02 26 6 0.04 0.03 0.06 -0.02 0.11 -0.03 0.03 -0.01 0.02 27 6 -0.05 -0.05 0.07 0.01 -0.20 0.11 -0.01 0.02 0.00 28 6 -0.09 -0.05 -0.02 0.02 -0.15 0.07 -0.20 -0.02 -0.05 29 6 -0.05 -0.02 0.03 0.03 -0.23 0.04 -0.02 0.02 -0.00 30 6 0.04 0.06 0.04 -0.01 0.09 -0.07 0.04 -0.00 0.03 31 6 0.17 0.10 -0.05 -0.06 0.48 -0.19 0.22 -0.01 0.05 32 1 0.04 0.01 0.03 -0.01 -0.00 -0.01 0.01 0.00 0.01 33 1 -0.09 0.00 0.01 0.03 -0.00 -0.00 -0.03 -0.00 -0.00 34 1 0.27 -0.00 -0.11 -0.16 0.01 0.07 -0.18 0.03 0.12 35 1 0.23 0.01 -0.21 -0.17 0.00 0.14 -0.29 -0.01 0.20 36 1 -0.35 -0.06 -0.17 0.11 -0.01 0.09 0.13 -0.06 0.04 37 1 0.10 -0.06 -0.02 -0.02 -0.05 -0.03 -0.06 0.03 -0.00 38 1 0.21 0.07 0.04 0.00 0.14 -0.22 0.38 0.05 0.11 39 1 0.06 -0.02 0.10 0.05 -0.34 -0.00 0.32 0.10 0.09 40 1 0.06 -0.01 0.13 -0.01 -0.26 0.21 0.30 0.08 0.05 41 1 0.19 0.10 0.08 -0.07 0.23 0.04 0.38 0.03 0.08 42 1 0.01 0.06 -0.08 0.01 -0.02 0.03 0.03 0.02 -0.03 43 1 0.18 0.10 0.01 -0.06 -0.04 -0.00 0.09 0.04 0.00 40 41 42 A A A Frequencies -- 586.5870 596.8297 625.4745 Red. masses -- 5.2766 4.6141 6.9330 Frc consts -- 1.0697 0.9684 1.5980 IR Inten -- 98.0785 109.4872 881.8987 Atom AN X Y Z X Y Z X Y Z 1 16 -0.03 0.11 0.03 -0.02 -0.01 -0.04 -0.00 -0.10 -0.00 2 9 -0.02 -0.03 0.05 -0.04 0.07 -0.01 -0.09 -0.15 -0.09 3 9 -0.04 0.04 -0.03 0.03 -0.08 0.06 -0.03 0.04 -0.06 4 8 -0.00 0.07 0.04 -0.06 -0.06 -0.00 -0.06 -0.07 -0.03 5 1 0.02 0.07 -0.16 -0.06 0.11 -0.31 -0.11 0.14 0.07 6 7 0.01 0.01 0.03 0.01 -0.00 -0.01 0.05 0.00 0.01 7 7 -0.02 0.01 0.03 -0.01 -0.00 -0.01 -0.08 0.00 -0.01 8 7 0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.05 -0.00 0.01 9 7 -0.03 -0.15 -0.12 -0.09 0.07 -0.00 -0.05 0.09 0.13 10 7 0.05 -0.01 -0.08 0.01 0.01 0.03 -0.01 0.01 0.05 11 6 0.00 0.01 0.03 0.01 -0.00 -0.01 0.02 0.00 0.01 12 6 -0.03 -0.01 0.02 -0.01 0.00 -0.01 -0.08 0.00 -0.01 13 6 0.00 -0.01 -0.06 0.10 0.03 0.04 0.19 0.02 0.03 14 6 0.01 0.04 -0.12 0.08 -0.06 0.10 0.12 -0.06 0.01 15 6 -0.12 -0.04 0.02 0.02 0.08 0.13 -0.03 -0.06 -0.02 16 6 -0.10 -0.03 -0.01 0.02 0.11 0.12 -0.10 -0.08 -0.04 17 6 0.22 -0.00 -0.16 0.15 -0.02 -0.09 0.07 -0.04 -0.14 18 6 -0.00 0.03 0.11 -0.12 -0.05 -0.10 0.09 0.06 0.21 19 6 0.08 -0.00 0.04 -0.09 -0.06 -0.11 0.15 0.34 0.05 20 6 0.03 -0.04 0.01 0.01 0.07 -0.06 -0.10 0.02 0.03 21 6 0.05 -0.03 -0.13 -0.08 -0.10 0.05 -0.04 0.06 0.01 22 6 0.17 -0.09 -0.09 0.20 -0.04 0.13 0.02 0.15 0.10 23 6 0.01 -0.04 0.05 0.03 0.06 -0.01 0.01 -0.03 -0.04 24 6 -0.04 -0.04 -0.00 -0.04 0.04 -0.02 0.01 -0.01 0.03 25 6 0.05 0.02 0.07 0.06 -0.01 -0.00 0.01 0.01 -0.02 26 6 -0.02 -0.00 0.09 0.01 -0.02 -0.03 0.01 0.01 -0.06 27 6 -0.02 0.01 0.08 -0.00 0.00 -0.04 0.01 -0.01 -0.05 28 6 0.08 0.02 -0.00 0.06 0.02 0.01 0.00 -0.01 0.01 29 6 -0.02 0.06 0.04 -0.00 -0.01 -0.02 0.01 -0.03 -0.03 30 6 -0.03 0.02 0.05 0.00 -0.03 -0.01 0.01 0.01 -0.04 31 6 -0.05 -0.11 -0.06 -0.06 0.01 0.01 -0.01 0.04 0.03 32 1 0.01 0.01 0.03 0.01 0.00 -0.01 0.03 0.00 0.01 33 1 -0.06 0.00 0.03 -0.03 -0.00 -0.03 -0.21 0.01 -0.03 34 1 -0.33 -0.03 0.08 -0.07 0.11 0.21 -0.22 -0.08 0.03 35 1 -0.34 0.07 0.43 -0.34 -0.14 0.03 -0.04 0.08 0.34 36 1 -0.04 -0.03 -0.07 -0.45 -0.10 -0.05 -0.14 0.09 -0.18 37 1 0.07 -0.09 -0.02 0.01 0.08 0.02 -0.04 -0.01 -0.02 38 1 -0.18 -0.03 0.06 -0.10 -0.04 -0.03 0.01 0.01 -0.08 39 1 -0.19 0.05 0.09 -0.12 -0.02 -0.07 0.02 -0.05 -0.08 40 1 -0.16 0.04 0.04 -0.11 -0.02 -0.07 0.00 -0.03 -0.03 41 1 -0.16 -0.03 -0.00 -0.10 -0.05 -0.03 -0.00 0.03 -0.02 42 1 0.09 -0.04 0.00 -0.03 0.08 -0.06 0.05 0.09 -0.10 43 1 -0.11 -0.09 -0.04 0.25 0.15 0.04 0.36 0.17 0.04 43 44 45 A A A Frequencies -- 649.6161 660.1538 672.3190 Red. masses -- 6.1978 6.8471 3.5213 Frc consts -- 1.5410 1.7581 0.9378 IR Inten -- 325.9965 136.8184 30.9208 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.08 0.05 -0.01 -0.04 0.05 -0.00 0.00 0.01 2 9 0.03 0.07 0.04 0.02 0.05 0.03 -0.01 -0.01 -0.02 3 9 0.05 -0.02 0.06 0.03 -0.01 0.04 -0.00 -0.00 -0.00 4 8 -0.02 -0.11 0.00 -0.01 -0.06 0.00 -0.01 -0.02 -0.01 5 1 0.00 -0.08 -0.34 0.01 -0.06 -0.18 -0.02 0.05 -0.09 6 7 0.02 0.01 0.03 0.03 0.00 0.02 -0.10 0.01 0.02 7 7 -0.04 0.01 0.01 -0.05 0.01 0.00 0.09 0.00 0.04 8 7 0.05 -0.00 -0.00 0.07 -0.00 0.00 -0.17 0.00 -0.04 9 7 -0.03 -0.02 0.02 0.03 -0.06 0.04 -0.16 -0.03 -0.04 10 7 0.00 0.02 -0.03 0.01 -0.05 0.00 -0.00 -0.01 -0.00 11 6 0.01 0.01 0.02 0.00 0.00 0.01 0.01 0.01 0.03 12 6 -0.05 0.00 0.02 -0.05 0.00 0.01 0.12 -0.01 0.04 13 6 -0.01 -0.02 -0.06 -0.00 -0.01 -0.03 -0.00 -0.01 -0.06 14 6 0.03 -0.05 -0.08 0.01 -0.02 -0.06 0.04 -0.02 0.01 15 6 0.04 0.03 -0.01 0.04 0.02 -0.03 -0.00 -0.00 0.02 16 6 -0.01 0.04 0.06 -0.01 0.02 0.03 0.00 0.00 0.00 17 6 0.05 -0.01 -0.00 0.04 -0.00 -0.00 -0.00 -0.01 -0.00 18 6 -0.08 -0.05 -0.07 -0.06 -0.03 -0.04 0.01 0.00 0.01 19 6 -0.02 -0.10 -0.10 -0.00 -0.07 -0.07 -0.00 0.03 0.01 20 6 -0.08 0.05 0.05 -0.07 0.03 0.05 0.01 0.00 -0.02 21 6 0.04 0.27 -0.14 0.02 0.18 -0.10 0.04 0.04 -0.01 22 6 0.01 0.24 -0.09 -0.02 0.14 -0.07 0.07 0.02 -0.00 23 6 -0.01 -0.08 0.03 0.01 -0.11 0.03 -0.03 -0.02 -0.00 24 6 0.04 -0.08 0.02 -0.03 -0.08 0.00 0.26 -0.00 0.06 25 6 -0.01 0.05 -0.02 0.01 -0.05 0.02 0.00 -0.00 0.00 26 6 -0.06 0.17 0.10 0.08 -0.20 -0.15 -0.07 -0.03 -0.03 27 6 -0.03 -0.02 0.17 0.04 0.02 -0.24 0.05 0.01 -0.02 28 6 -0.00 -0.04 0.02 0.01 0.05 -0.01 -0.07 -0.01 -0.02 29 6 0.04 -0.11 -0.09 -0.08 0.19 0.19 0.04 0.03 0.04 30 6 0.02 0.06 -0.16 -0.04 -0.04 0.29 -0.07 -0.01 0.02 31 6 0.02 -0.14 0.04 -0.02 0.22 -0.10 0.01 0.03 -0.01 32 1 0.01 -0.00 0.02 -0.00 -0.00 0.01 0.07 -0.00 0.04 33 1 -0.15 0.02 0.03 -0.19 0.02 0.00 0.45 -0.02 0.11 34 1 0.00 0.04 0.05 -0.03 0.02 0.04 0.03 0.00 -0.02 35 1 -0.17 -0.11 -0.04 -0.11 -0.07 -0.02 0.00 -0.00 0.01 36 1 0.13 0.30 -0.33 0.15 0.19 -0.19 -0.18 0.05 -0.09 37 1 -0.12 -0.07 0.03 0.06 -0.15 -0.02 -0.55 -0.04 -0.15 38 1 -0.03 0.18 0.05 0.04 -0.21 -0.10 0.09 -0.00 -0.00 39 1 0.01 -0.04 0.15 -0.01 0.05 -0.23 0.27 0.05 0.03 40 1 0.05 -0.11 -0.02 -0.11 0.19 0.15 0.24 0.07 0.08 41 1 0.02 0.10 -0.13 -0.06 -0.07 0.26 0.06 0.01 0.05 42 1 -0.10 0.01 -0.09 -0.06 0.01 -0.05 -0.01 -0.01 -0.09 43 1 0.04 0.07 -0.01 0.01 0.04 0.01 0.07 -0.00 -0.11 46 47 48 A A A Frequencies -- 676.3886 698.2563 701.8558 Red. masses -- 3.7031 3.8308 5.9984 Frc consts -- 0.9982 1.1005 1.7409 IR Inten -- 9.4011 27.6731 79.9491 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.01 -0.01 -0.00 -0.00 0.00 -0.01 -0.00 0.03 2 9 0.01 0.01 0.01 -0.01 -0.01 -0.01 -0.04 -0.03 -0.06 3 9 -0.00 0.01 0.01 -0.00 -0.00 -0.00 -0.04 -0.01 0.02 4 8 0.01 0.01 0.00 -0.00 -0.01 -0.01 -0.02 -0.06 -0.02 5 1 0.03 -0.07 0.01 -0.01 0.02 -0.00 -0.05 0.04 0.06 6 7 0.14 -0.02 -0.00 0.24 -0.01 0.05 -0.00 0.01 0.02 7 7 -0.11 0.00 -0.04 0.26 -0.00 0.04 -0.01 0.01 0.02 8 7 0.23 -0.01 0.05 -0.13 0.00 -0.03 -0.00 -0.00 -0.02 9 7 -0.13 -0.01 -0.04 0.01 -0.01 -0.00 0.07 -0.05 -0.03 10 7 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 -0.01 -0.02 11 6 -0.03 -0.00 -0.03 -0.27 0.01 -0.03 0.00 0.01 0.02 12 6 -0.17 0.01 -0.04 -0.08 0.01 0.01 -0.01 -0.01 0.02 13 6 -0.04 0.00 0.04 0.01 -0.01 -0.02 0.09 -0.00 -0.04 14 6 -0.05 0.02 -0.01 0.02 -0.00 0.01 0.06 -0.04 0.03 15 6 -0.06 0.01 0.03 0.02 -0.00 0.00 -0.26 0.02 0.30 16 6 0.02 -0.01 -0.02 -0.00 0.00 0.01 0.10 0.04 -0.02 17 6 -0.02 0.00 0.03 0.00 -0.00 -0.00 -0.10 -0.01 0.06 18 6 0.01 -0.00 -0.01 0.00 0.00 0.00 0.09 0.02 -0.06 19 6 -0.03 -0.01 0.02 0.01 0.01 -0.00 -0.12 0.08 0.09 20 6 0.07 -0.01 -0.05 -0.01 0.00 0.01 0.27 -0.04 -0.23 21 6 0.04 -0.02 0.04 -0.00 0.01 -0.01 -0.02 0.13 -0.06 22 6 0.05 -0.04 0.02 -0.00 0.00 -0.01 -0.01 0.06 -0.08 23 6 -0.03 0.01 -0.01 0.00 -0.00 0.00 0.02 -0.03 0.01 24 6 0.20 0.02 0.05 -0.01 -0.00 -0.00 -0.07 -0.03 -0.04 25 6 0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.01 -0.01 26 6 -0.06 -0.02 -0.02 0.00 0.00 0.00 0.02 0.01 0.02 27 6 0.04 0.01 0.00 -0.00 0.00 0.00 -0.02 0.01 0.01 28 6 -0.06 -0.01 -0.01 0.00 0.00 0.00 0.03 0.01 0.01 29 6 0.04 0.01 0.01 -0.00 0.00 0.00 -0.02 0.01 0.02 30 6 -0.05 -0.01 -0.01 0.00 0.00 0.00 0.02 -0.00 0.03 31 6 0.01 0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.02 32 1 -0.14 0.00 -0.04 -0.83 0.03 -0.11 0.02 0.00 0.02 33 1 -0.63 0.03 -0.12 -0.24 0.02 0.00 -0.00 0.00 0.03 34 1 0.07 -0.01 -0.04 -0.01 0.00 0.01 0.57 0.03 -0.27 35 1 0.04 -0.01 -0.04 -0.00 0.00 0.01 0.03 0.03 0.00 36 1 -0.07 -0.03 0.05 -0.02 0.01 -0.02 -0.14 0.14 -0.18 37 1 -0.41 0.00 -0.11 0.02 -0.00 0.00 0.13 -0.04 0.02 38 1 0.06 0.01 0.00 -0.00 -0.00 0.00 -0.02 0.00 0.03 39 1 0.21 0.03 0.04 -0.01 -0.00 0.00 -0.09 0.00 0.01 40 1 0.20 0.04 0.04 -0.01 -0.00 0.00 -0.09 -0.00 0.01 41 1 0.05 0.01 0.01 -0.00 0.00 0.00 -0.01 0.01 0.03 42 1 -0.02 -0.01 0.10 0.01 -0.00 -0.05 0.06 0.01 -0.09 43 1 -0.15 -0.02 0.11 0.04 -0.01 -0.05 0.16 0.04 -0.05 49 50 51 A A A Frequencies -- 729.3266 745.1655 774.6759 Red. masses -- 6.9669 3.1900 6.7721 Frc consts -- 2.1834 1.0436 2.3945 IR Inten -- 214.5976 3.5675 29.6234 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.05 0.04 -0.00 0.00 -0.00 0.00 -0.01 -0.00 2 9 -0.06 -0.05 -0.08 -0.00 -0.00 -0.00 -0.08 -0.05 -0.11 3 9 -0.04 -0.05 -0.05 -0.00 -0.00 -0.00 -0.18 -0.16 -0.18 4 8 -0.01 -0.12 -0.08 0.00 -0.00 -0.00 0.03 0.04 0.02 5 1 -0.01 -0.15 -0.07 0.00 -0.01 -0.01 0.05 -0.07 -0.05 6 7 0.00 -0.03 -0.11 0.00 -0.00 -0.00 -0.01 0.01 0.06 7 7 0.01 -0.03 -0.09 -0.00 -0.00 -0.00 -0.02 0.03 0.02 8 7 -0.02 0.02 0.08 0.00 0.00 0.00 0.08 -0.01 -0.04 9 7 0.05 -0.16 -0.19 -0.03 -0.01 -0.02 0.00 0.03 0.03 10 7 0.01 -0.01 -0.04 0.02 0.00 0.00 -0.00 0.00 0.00 11 6 0.02 -0.04 -0.10 0.00 -0.00 -0.00 -0.00 0.02 0.05 12 6 0.02 0.04 -0.08 0.00 0.00 -0.00 -0.01 -0.02 0.04 13 6 -0.05 0.03 0.31 -0.02 -0.00 0.01 -0.15 -0.06 -0.19 14 6 -0.04 -0.03 0.21 -0.00 0.00 0.01 -0.01 0.01 -0.06 15 6 0.16 -0.00 0.03 0.01 0.00 -0.01 0.20 0.13 0.08 16 6 0.03 0.07 0.06 0.00 0.00 0.00 0.11 0.30 0.16 17 6 -0.00 -0.01 -0.02 0.00 -0.00 -0.00 -0.02 -0.03 -0.01 18 6 0.01 0.02 0.05 0.00 0.00 0.01 0.10 -0.03 0.13 19 6 0.04 0.08 0.00 0.00 0.01 0.00 0.08 -0.06 0.09 20 6 -0.07 -0.00 0.03 -0.01 0.00 0.00 0.02 -0.01 0.06 21 6 -0.02 0.27 0.12 0.02 0.01 0.02 0.01 -0.04 -0.03 22 6 0.05 -0.09 -0.14 -0.02 -0.01 -0.01 -0.02 0.02 0.01 23 6 -0.01 0.03 0.01 0.06 0.01 0.01 0.00 -0.02 0.00 24 6 0.00 0.02 -0.08 0.09 0.01 0.02 -0.01 -0.01 0.01 25 6 0.03 -0.01 -0.01 -0.24 -0.04 -0.05 0.00 0.00 0.00 26 6 -0.02 0.01 0.04 0.10 0.01 0.02 0.00 -0.00 -0.00 27 6 0.00 0.03 0.05 -0.12 -0.02 -0.02 0.00 -0.00 -0.00 28 6 -0.03 0.01 0.01 0.24 0.04 0.05 -0.01 -0.00 -0.00 29 6 0.01 0.00 0.04 -0.12 -0.02 -0.02 0.00 0.00 -0.00 30 6 -0.02 -0.03 0.04 0.11 0.02 0.03 -0.00 0.01 -0.00 31 6 0.02 -0.02 -0.03 -0.07 -0.01 -0.02 0.00 0.00 0.00 32 1 0.01 -0.01 -0.09 0.00 -0.00 -0.00 0.01 -0.01 0.03 33 1 0.06 -0.01 -0.17 -0.01 0.00 -0.01 -0.16 0.02 0.08 34 1 -0.08 0.07 0.16 -0.02 0.00 0.02 0.22 0.30 0.41 35 1 0.05 0.04 0.03 0.01 0.00 0.00 0.15 0.14 0.20 36 1 0.05 0.26 0.23 -0.04 0.01 0.01 -0.10 -0.04 -0.03 37 1 0.05 0.02 0.01 -0.56 0.00 -0.13 0.01 -0.02 0.01 38 1 -0.06 0.00 0.09 0.43 0.07 0.08 -0.02 -0.00 -0.01 39 1 0.01 0.05 0.07 -0.23 -0.03 -0.04 -0.00 -0.01 -0.01 40 1 0.04 0.01 0.03 -0.25 -0.04 -0.05 -0.00 0.00 0.00 41 1 -0.04 -0.02 0.05 0.39 0.06 0.08 -0.02 0.00 -0.01 42 1 -0.21 0.08 0.25 -0.02 -0.00 0.01 -0.14 -0.07 -0.16 43 1 0.08 0.15 0.32 -0.02 0.00 0.01 -0.18 -0.03 -0.15 52 53 54 A A A Frequencies -- 786.8122 801.1507 812.1996 Red. masses -- 6.7702 3.7462 1.6179 Frc consts -- 2.4694 1.4167 0.6288 IR Inten -- 19.6868 46.8929 72.8380 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.01 0.04 0.00 -0.02 0.00 0.01 0.00 -0.00 2 9 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 3 9 -0.02 -0.01 -0.02 -0.03 -0.03 -0.03 0.00 0.00 0.00 4 8 0.01 0.07 0.03 0.00 0.06 0.04 -0.00 -0.01 -0.00 5 1 0.01 0.06 0.00 0.01 0.06 0.05 -0.00 -0.02 -0.02 6 7 0.01 -0.01 -0.04 0.01 -0.02 -0.08 -0.00 0.00 0.01 7 7 0.01 -0.02 -0.02 0.03 -0.05 -0.04 -0.00 0.01 0.01 8 7 -0.04 0.01 0.04 -0.08 0.02 0.07 0.01 -0.00 -0.01 9 7 -0.04 0.16 0.04 -0.04 0.02 0.03 -0.03 -0.01 -0.01 10 7 0.05 -0.06 -0.17 -0.01 0.02 0.06 0.01 -0.00 -0.00 11 6 0.00 -0.01 -0.03 0.00 -0.03 -0.06 -0.00 0.00 0.01 12 6 0.00 0.01 -0.03 0.00 0.03 -0.05 0.00 -0.01 0.01 13 6 -0.00 0.04 0.12 -0.00 0.07 0.24 0.01 -0.01 -0.04 14 6 -0.01 -0.01 -0.03 0.00 -0.02 -0.08 -0.00 0.00 0.01 15 6 -0.02 0.02 0.00 -0.03 0.04 0.02 0.00 -0.00 0.00 16 6 -0.00 0.02 0.01 -0.02 0.06 0.04 0.00 -0.00 -0.00 17 6 0.00 -0.00 -0.00 -0.00 -0.01 -0.01 -0.00 0.00 0.00 18 6 0.02 -0.00 0.01 0.04 -0.01 0.00 -0.00 0.00 -0.00 19 6 0.00 -0.02 0.01 0.00 -0.04 0.02 -0.00 0.00 -0.00 20 6 0.02 0.00 0.00 0.03 -0.00 -0.00 -0.00 -0.00 0.00 21 6 -0.00 -0.15 -0.07 0.01 -0.10 -0.18 -0.02 0.02 0.02 22 6 0.01 0.10 0.06 0.04 0.10 -0.01 0.03 -0.01 0.01 23 6 -0.00 -0.15 -0.04 -0.04 -0.04 -0.01 -0.17 0.00 -0.04 24 6 0.07 -0.08 -0.13 0.04 -0.02 0.05 0.11 0.01 0.03 25 6 0.04 -0.07 -0.18 -0.03 0.02 0.06 -0.04 -0.01 -0.01 26 6 -0.04 0.29 0.00 0.01 -0.10 -0.00 0.00 0.01 -0.00 27 6 -0.04 0.21 -0.00 0.00 -0.08 0.00 -0.03 0.00 -0.01 28 6 -0.02 0.04 0.10 0.03 -0.01 -0.03 0.06 0.01 0.01 29 6 -0.01 -0.16 0.14 -0.01 0.07 -0.04 -0.04 -0.01 -0.00 30 6 -0.01 -0.18 0.19 -0.00 0.09 -0.06 -0.01 -0.01 0.00 31 6 0.03 -0.05 -0.13 -0.02 0.02 0.04 -0.02 -0.00 -0.01 32 1 -0.01 0.01 -0.02 -0.02 0.02 -0.04 0.00 -0.00 0.01 33 1 0.09 -0.02 -0.06 0.21 -0.03 -0.12 -0.03 0.00 0.02 34 1 0.08 0.02 -0.02 0.34 0.05 -0.10 -0.04 -0.00 0.01 35 1 0.00 0.01 0.04 -0.08 0.03 0.14 0.01 -0.00 -0.01 36 1 0.20 -0.14 -0.13 0.46 -0.09 -0.26 0.03 0.02 0.05 37 1 0.01 -0.08 0.06 0.18 -0.07 0.00 0.88 0.03 0.23 38 1 -0.08 0.25 0.24 0.10 -0.07 -0.09 0.17 0.04 0.04 39 1 0.00 0.10 -0.11 0.02 -0.04 0.05 0.07 0.01 0.00 40 1 0.02 -0.14 0.01 0.01 0.07 0.04 0.13 0.02 0.02 41 1 -0.08 0.07 0.39 0.09 0.02 -0.12 0.23 0.04 0.06 42 1 0.02 0.03 0.16 -0.01 0.06 0.29 0.01 -0.01 -0.05 43 1 -0.06 -0.01 0.12 -0.09 0.01 0.25 0.03 0.00 -0.04 55 56 57 A A A Frequencies -- 846.5613 850.8437 862.6754 Red. masses -- 1.4650 1.3322 1.8149 Frc consts -- 0.6186 0.5682 0.7958 IR Inten -- 167.7034 12.5745 561.3279 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.01 0.00 0.00 -0.00 -0.01 -0.00 0.03 2 9 -0.00 -0.00 0.01 0.00 0.00 0.00 -0.03 -0.01 -0.01 3 9 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.02 0.02 0.02 4 8 0.01 -0.02 -0.00 -0.00 -0.00 0.00 0.01 0.05 -0.00 5 1 -0.01 -0.00 0.06 -0.00 -0.01 -0.00 0.00 0.07 0.02 6 7 -0.00 0.00 0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 7 7 -0.00 0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 8 7 0.01 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 9 7 0.00 -0.01 -0.00 0.01 -0.00 0.00 0.01 0.01 0.00 10 7 0.00 -0.00 -0.01 0.00 0.00 -0.00 -0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 12 6 0.01 -0.00 0.01 -0.00 -0.00 -0.00 0.01 0.00 -0.00 13 6 -0.02 -0.01 -0.02 0.01 0.00 -0.00 -0.05 -0.02 0.00 14 6 0.01 0.01 0.00 -0.00 0.00 0.00 0.02 -0.02 0.00 15 6 0.03 0.00 -0.06 -0.01 0.00 -0.00 0.03 -0.04 0.05 16 6 -0.14 -0.01 0.08 0.01 0.00 -0.01 -0.02 -0.01 0.05 17 6 0.04 -0.00 -0.03 -0.01 -0.00 0.00 0.09 0.01 -0.05 18 6 0.03 0.01 -0.02 0.01 -0.00 0.00 -0.15 0.02 0.07 19 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 0.03 -0.01 20 6 -0.00 0.01 0.01 0.00 0.00 0.00 0.01 -0.05 -0.03 21 6 -0.00 0.02 0.03 -0.01 0.00 -0.00 0.04 -0.02 -0.00 22 6 -0.00 -0.03 0.01 0.00 0.00 0.00 -0.02 0.02 -0.02 23 6 -0.00 0.02 0.02 0.01 -0.00 0.01 0.01 -0.03 -0.05 24 6 -0.01 0.01 0.01 -0.03 -0.00 -0.01 0.01 -0.00 -0.02 25 6 0.00 0.00 -0.00 0.05 0.01 0.01 -0.00 -0.00 -0.00 26 6 -0.01 0.01 -0.01 -0.10 -0.02 -0.02 -0.00 -0.02 0.01 27 6 -0.01 0.01 -0.01 -0.09 -0.01 -0.02 -0.01 -0.02 0.02 28 6 0.00 0.00 0.01 0.03 0.01 0.01 0.00 -0.00 -0.01 29 6 0.00 -0.02 0.00 0.04 0.01 0.01 0.01 0.02 0.00 30 6 0.00 -0.02 0.01 0.04 0.00 0.01 0.01 0.02 -0.00 31 6 -0.00 -0.00 -0.00 -0.02 -0.00 -0.00 0.00 0.00 0.00 32 1 -0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 33 1 -0.06 0.01 0.01 0.01 -0.00 0.00 -0.07 0.01 -0.01 34 1 0.81 -0.03 -0.47 -0.06 0.00 0.04 0.21 -0.01 -0.13 35 1 -0.17 0.03 0.16 -0.01 -0.00 0.01 0.62 -0.00 -0.61 36 1 -0.02 0.02 0.08 0.03 0.00 0.01 -0.23 -0.01 -0.11 37 1 -0.01 0.04 0.04 -0.00 0.01 0.03 0.09 -0.06 -0.07 38 1 0.03 0.02 0.02 0.62 0.11 0.12 0.05 -0.01 -0.00 39 1 0.04 0.01 -0.01 0.60 0.10 0.12 0.04 0.01 0.04 40 1 -0.01 -0.02 -0.02 -0.29 -0.05 -0.06 -0.07 0.01 0.01 41 1 -0.01 -0.01 0.01 -0.28 -0.05 -0.05 -0.05 0.01 -0.02 42 1 -0.03 -0.01 -0.03 0.01 0.00 -0.00 -0.09 -0.01 0.03 43 1 0.01 0.01 -0.01 0.01 -0.00 -0.00 -0.05 -0.01 0.01 58 59 60 A A A Frequencies -- 866.5479 871.6938 874.2304 Red. masses -- 1.5149 1.6690 2.5062 Frc consts -- 0.6702 0.7472 1.1285 IR Inten -- 44.0837 55.5028 305.0637 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.01 0.00 -0.00 -0.01 0.01 0.00 -0.02 2 9 0.00 0.00 0.01 0.00 0.00 0.01 0.02 0.02 0.04 3 9 -0.01 -0.01 -0.01 -0.01 -0.00 -0.01 -0.04 -0.03 -0.03 4 8 -0.01 -0.03 0.00 -0.00 -0.01 0.00 -0.03 -0.10 0.00 5 1 -0.00 -0.04 0.01 -0.00 -0.03 0.01 -0.02 -0.17 0.03 6 7 0.04 0.00 0.02 -0.00 0.00 -0.00 -0.01 0.01 -0.00 7 7 0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.02 0.01 8 7 0.04 -0.00 0.01 -0.01 0.00 -0.00 -0.04 -0.00 -0.01 9 7 -0.00 -0.01 0.00 0.02 -0.00 0.01 -0.02 -0.02 -0.01 10 7 0.00 -0.00 -0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 11 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 12 6 -0.18 0.00 -0.02 0.02 -0.00 0.00 0.06 -0.02 0.01 13 6 0.03 0.01 -0.02 0.03 0.01 0.00 0.15 0.08 -0.00 14 6 -0.02 0.01 -0.01 -0.01 0.01 -0.00 -0.08 0.04 -0.01 15 6 -0.01 0.01 -0.01 -0.01 0.01 -0.01 -0.07 0.08 -0.07 16 6 -0.01 0.01 0.00 -0.00 0.01 -0.00 -0.02 0.05 -0.03 17 6 0.01 -0.00 -0.01 0.01 -0.00 -0.01 0.02 -0.01 -0.04 18 6 -0.02 -0.01 0.03 -0.02 -0.01 0.03 -0.04 -0.05 0.11 19 6 0.01 -0.01 0.00 0.00 -0.01 0.00 0.02 -0.07 0.02 20 6 0.01 0.00 0.00 0.01 0.00 -0.00 0.05 0.03 0.01 21 6 -0.00 0.01 0.01 -0.01 0.00 -0.00 -0.06 0.03 -0.00 22 6 -0.00 -0.01 0.00 -0.00 0.00 0.00 0.03 -0.02 0.01 23 6 -0.00 0.01 0.01 0.04 0.00 0.02 -0.02 0.04 0.05 24 6 -0.00 0.00 0.01 -0.08 -0.00 -0.02 0.03 0.01 0.03 25 6 0.00 0.00 0.00 0.12 0.02 0.03 -0.04 -0.00 -0.00 26 6 -0.00 0.01 -0.00 -0.04 -0.00 -0.01 0.02 0.02 -0.00 27 6 0.00 0.01 -0.01 -0.02 0.00 -0.01 0.02 0.02 -0.02 28 6 0.00 0.00 0.00 0.08 0.01 0.02 -0.03 -0.00 -0.00 29 6 -0.00 -0.01 -0.00 -0.10 -0.02 -0.02 0.03 -0.02 0.01 30 6 -0.00 -0.01 0.00 -0.09 -0.02 -0.02 0.03 -0.01 0.01 31 6 -0.00 -0.00 -0.00 -0.04 -0.01 -0.01 0.01 0.00 0.00 32 1 0.10 -0.01 0.01 -0.01 0.00 0.00 -0.05 0.02 0.01 33 1 0.94 -0.08 0.09 -0.10 0.00 -0.01 -0.29 0.00 -0.04 34 1 0.06 0.01 -0.01 0.02 0.01 0.00 0.07 0.05 0.02 35 1 0.14 -0.00 -0.10 0.14 -0.00 -0.10 0.49 -0.01 -0.31 36 1 -0.00 0.01 0.04 0.07 0.00 0.02 0.41 0.02 0.16 37 1 -0.01 0.02 0.02 -0.16 0.00 -0.02 -0.07 0.06 0.07 38 1 -0.00 0.01 0.00 0.15 0.03 0.03 -0.09 -0.00 -0.01 39 1 -0.00 0.00 -0.01 0.18 0.03 0.03 -0.09 -0.02 -0.05 40 1 0.03 -0.00 -0.00 0.68 0.11 0.14 -0.19 -0.05 -0.06 41 1 0.02 -0.00 0.01 0.54 0.08 0.11 -0.15 -0.04 -0.02 42 1 0.06 0.00 -0.01 0.06 0.01 0.00 0.32 0.03 -0.00 43 1 -0.01 -0.01 -0.01 0.01 -0.01 -0.01 0.07 -0.05 -0.06 61 62 63 A A A Frequencies -- 901.7688 902.8783 910.6343 Red. masses -- 1.7304 1.5688 4.9599 Frc consts -- 0.8291 0.7535 2.4233 IR Inten -- 204.5518 81.1756 51.8543 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 0.02 0.00 -0.00 -0.01 0.03 -0.01 -0.10 2 9 -0.02 -0.01 -0.02 0.01 0.01 0.01 -0.02 -0.02 -0.03 3 9 0.01 0.01 0.01 -0.01 -0.01 -0.01 0.01 0.01 0.02 4 8 0.01 0.04 -0.01 -0.01 -0.03 0.00 0.03 0.10 0.01 5 1 0.03 -0.06 0.02 -0.02 0.05 -0.02 0.03 0.12 -0.01 6 7 0.02 0.00 0.02 0.03 -0.01 -0.01 0.00 -0.01 -0.01 7 7 0.02 0.02 0.00 0.03 -0.01 0.01 0.00 0.02 -0.01 8 7 0.03 -0.01 -0.02 -0.01 0.01 0.01 -0.00 0.00 0.01 9 7 -0.02 0.00 -0.02 0.01 -0.00 0.01 -0.01 -0.17 0.05 10 7 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.01 11 6 -0.11 0.01 -0.01 -0.15 0.00 -0.02 -0.00 -0.01 -0.01 12 6 0.00 -0.01 0.01 0.03 0.01 -0.01 0.00 0.02 -0.00 13 6 0.02 -0.03 -0.04 -0.01 0.03 0.03 -0.08 -0.08 0.03 14 6 -0.04 -0.01 0.05 0.03 0.01 -0.03 0.08 -0.07 -0.02 15 6 0.04 -0.04 0.03 -0.03 0.03 -0.02 0.01 -0.04 0.07 16 6 0.01 -0.02 0.03 -0.01 0.01 -0.02 0.04 -0.03 0.02 17 6 0.01 0.01 0.01 -0.01 -0.01 -0.01 0.01 0.00 0.01 18 6 -0.02 0.03 -0.03 0.01 -0.02 0.02 -0.05 0.04 -0.00 19 6 -0.00 0.03 -0.01 0.00 -0.02 0.01 -0.00 0.05 -0.01 20 6 -0.01 -0.03 -0.01 0.01 0.02 0.00 0.00 -0.02 -0.02 21 6 -0.13 -0.01 -0.03 0.09 0.00 0.02 -0.02 0.02 -0.12 22 6 0.05 0.00 0.01 -0.03 -0.00 -0.01 0.02 0.01 -0.01 23 6 0.02 -0.01 -0.04 -0.02 0.01 0.03 -0.05 0.18 0.20 24 6 0.01 -0.00 -0.02 -0.01 0.00 0.02 -0.06 0.05 0.21 25 6 0.00 -0.00 -0.01 -0.00 0.00 0.01 -0.03 0.03 0.08 26 6 -0.00 -0.01 0.01 0.00 0.01 -0.00 -0.00 0.08 -0.04 27 6 -0.00 -0.01 0.02 0.00 0.01 -0.01 0.02 0.11 -0.14 28 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 0.01 0.02 29 6 -0.00 0.02 0.00 0.00 -0.01 -0.00 0.03 -0.17 -0.01 30 6 -0.00 0.01 -0.00 0.00 -0.01 0.00 0.01 -0.10 0.03 31 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.01 32 1 0.62 -0.05 0.08 0.83 -0.03 0.12 0.02 -0.02 -0.01 33 1 -0.05 -0.00 0.02 -0.13 0.01 -0.03 -0.01 0.03 0.00 34 1 0.05 -0.02 -0.01 -0.03 0.01 0.01 -0.10 -0.03 0.06 35 1 -0.04 0.02 -0.02 0.02 -0.01 0.02 0.16 0.02 -0.20 36 1 0.69 -0.02 0.13 -0.45 0.01 -0.09 0.30 0.03 -0.24 37 1 -0.10 -0.03 -0.10 0.06 0.02 0.07 -0.12 0.26 0.31 38 1 0.00 -0.01 -0.00 -0.00 0.01 0.00 -0.03 0.08 0.01 39 1 -0.01 -0.00 0.03 0.01 0.00 -0.02 -0.01 0.01 -0.23 40 1 -0.00 0.02 0.02 0.00 -0.01 -0.01 0.04 -0.16 -0.14 41 1 -0.00 0.01 -0.00 0.00 -0.01 0.00 0.00 -0.11 0.03 42 1 -0.01 -0.01 -0.10 0.02 0.01 0.08 -0.31 -0.01 -0.03 43 1 0.07 0.02 -0.05 -0.05 -0.02 0.03 0.04 0.09 0.11 64 65 66 A A A Frequencies -- 939.0091 951.1693 978.1268 Red. masses -- 3.6248 3.5166 6.8315 Frc consts -- 1.8831 1.8745 3.8509 IR Inten -- 932.8916 63.6742 12.3324 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 0.01 -0.06 0.02 0.01 -0.07 0.00 -0.00 -0.00 2 9 0.03 0.01 0.04 -0.04 -0.03 -0.06 0.00 0.00 0.00 3 9 -0.02 -0.02 -0.02 0.01 0.01 0.01 0.00 0.00 0.00 4 8 0.03 0.08 -0.01 -0.03 -0.08 -0.00 0.00 0.01 0.00 5 1 0.05 0.01 -0.08 -0.05 0.03 0.01 0.01 -0.03 -0.00 6 7 -0.00 -0.01 0.01 0.00 0.01 -0.00 -0.03 0.37 0.30 7 7 0.00 0.06 -0.03 -0.00 -0.06 0.02 0.02 -0.16 -0.19 8 7 0.01 -0.02 -0.00 0.01 0.01 0.00 -0.02 -0.14 0.02 9 7 0.01 0.12 -0.07 0.00 0.10 -0.04 0.00 -0.01 0.00 10 7 -0.00 0.00 0.01 -0.00 0.00 0.01 0.00 -0.00 -0.00 11 6 -0.00 -0.00 -0.00 0.00 0.01 0.00 0.04 0.14 -0.31 12 6 -0.01 0.03 0.01 0.00 -0.03 -0.01 -0.02 -0.14 0.17 13 6 -0.02 -0.18 0.02 -0.03 0.17 -0.04 0.00 -0.03 0.05 14 6 0.04 -0.07 0.11 -0.01 0.05 -0.02 -0.02 -0.01 -0.00 15 6 -0.07 0.07 -0.07 0.08 -0.06 0.06 -0.00 -0.00 0.00 16 6 -0.04 -0.02 -0.06 0.05 -0.08 0.09 0.00 0.00 -0.00 17 6 -0.02 -0.02 -0.02 0.03 0.01 0.04 -0.00 -0.00 0.00 18 6 0.01 -0.03 0.06 -0.04 0.10 -0.06 0.00 -0.00 0.00 19 6 -0.00 -0.02 0.01 0.00 0.05 -0.01 0.00 0.00 -0.00 20 6 0.03 0.07 0.00 -0.01 -0.03 0.00 -0.00 -0.00 0.00 21 6 -0.02 0.02 0.01 0.00 -0.00 -0.01 0.02 -0.01 -0.00 22 6 0.01 0.00 0.01 -0.00 -0.00 -0.00 -0.00 0.01 -0.01 23 6 -0.05 -0.14 0.22 -0.06 -0.13 0.24 -0.00 0.00 0.00 24 6 0.02 -0.03 -0.09 0.01 -0.01 -0.04 -0.00 0.00 0.01 25 6 0.01 -0.01 -0.05 0.00 -0.00 -0.02 -0.00 0.00 0.00 26 6 -0.00 -0.04 0.02 -0.00 -0.03 0.01 0.00 0.00 -0.00 27 6 0.01 -0.05 0.05 0.01 -0.02 0.02 -0.00 0.00 -0.00 28 6 0.00 -0.01 -0.02 -0.00 -0.00 -0.01 0.00 0.00 0.00 29 6 -0.01 0.07 0.01 -0.00 0.03 0.00 0.00 -0.00 -0.00 30 6 -0.00 0.03 -0.01 0.00 0.01 -0.01 0.00 -0.00 0.00 31 6 0.00 0.00 0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 32 1 0.02 -0.07 -0.04 -0.03 0.06 0.03 0.10 -0.11 -0.45 33 1 0.02 0.05 0.05 -0.01 -0.06 -0.06 -0.03 -0.42 -0.32 34 1 -0.06 -0.02 -0.06 0.04 -0.08 0.10 -0.00 0.00 -0.00 35 1 0.18 -0.00 -0.06 -0.07 0.10 -0.05 -0.00 -0.01 0.00 36 1 0.02 0.01 0.01 0.05 -0.00 0.01 -0.07 -0.00 -0.06 37 1 -0.10 0.00 0.43 -0.12 0.03 0.47 0.01 0.00 0.00 38 1 -0.00 -0.05 0.07 0.01 -0.03 0.08 -0.01 0.00 -0.00 39 1 -0.07 -0.03 0.07 -0.08 -0.03 0.01 0.01 0.00 -0.00 40 1 -0.04 0.07 0.05 -0.02 0.03 0.02 0.00 -0.00 -0.00 41 1 0.00 0.03 -0.02 0.00 0.01 -0.01 0.00 -0.00 -0.00 42 1 -0.44 -0.01 -0.27 0.40 -0.01 0.27 -0.01 -0.01 -0.02 43 1 0.37 0.26 0.15 -0.38 -0.27 -0.19 -0.02 0.01 0.12 67 68 69 A A A Frequencies -- 984.2066 1001.2726 1006.0894 Red. masses -- 1.3432 1.3425 2.9901 Frc consts -- 0.7666 0.7930 1.7832 IR Inten -- 4.8105 0.8166 336.3810 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 2 9 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.03 0.02 0.04 3 9 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.02 -0.01 4 8 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.02 -0.05 -0.01 5 1 -0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.12 0.62 0.01 6 7 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.02 0.00 7 7 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.07 0.02 8 7 0.00 0.00 -0.00 0.00 0.00 -0.00 0.04 0.02 0.00 9 7 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.01 -0.01 10 7 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 11 6 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 12 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.01 -0.00 13 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.19 0.08 -0.05 14 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.25 -0.04 0.13 15 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.04 0.04 -0.04 16 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.04 0.01 -0.07 17 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.03 -0.01 -0.03 18 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.02 -0.05 0.04 19 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.01 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.06 0.01 21 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.09 0.01 -0.02 22 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.02 0.00 0.02 23 6 -0.00 -0.00 0.01 0.00 -0.00 -0.00 0.01 0.02 -0.03 24 6 0.01 0.00 0.00 -0.01 -0.00 -0.00 -0.00 -0.01 -0.01 25 6 -0.02 -0.00 -0.00 0.02 0.00 0.01 0.00 -0.01 -0.01 26 6 0.11 0.02 0.02 0.02 0.01 0.00 -0.00 0.00 -0.00 27 6 -0.12 -0.02 -0.03 -0.02 -0.00 -0.00 0.00 -0.01 0.01 28 6 0.02 0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 29 6 -0.01 -0.00 -0.00 0.11 0.02 0.02 -0.01 0.01 0.00 30 6 0.01 0.00 -0.00 -0.12 -0.02 -0.02 0.00 -0.00 0.00 31 6 -0.01 -0.00 -0.00 0.01 0.00 0.00 -0.00 0.00 -0.00 32 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.02 0.07 0.02 33 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.02 -0.04 -0.04 34 1 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.12 0.01 -0.15 35 1 0.00 0.01 -0.00 0.00 0.00 -0.00 0.11 -0.05 -0.03 36 1 0.01 0.00 0.00 0.00 -0.00 -0.00 0.30 0.00 0.02 37 1 -0.03 -0.00 0.01 -0.01 -0.00 -0.01 0.00 0.01 -0.06 38 1 -0.64 -0.11 -0.11 -0.06 -0.01 -0.01 0.01 0.01 -0.02 39 1 0.70 0.11 0.14 0.06 0.00 0.01 -0.01 -0.01 0.01 40 1 0.07 0.01 0.02 -0.63 -0.10 -0.13 0.02 0.02 0.01 41 1 -0.07 -0.01 -0.02 0.72 0.10 0.14 -0.02 -0.01 -0.01 42 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.07 -0.06 0.29 43 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.29 -0.19 -0.23 70 71 72 A A A Frequencies -- 1031.0419 1037.4721 1039.4159 Red. masses -- 3.9914 2.9751 3.1788 Frc consts -- 2.4999 1.8867 2.0235 IR Inten -- 1506.3767 23.8248 90.2463 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.01 -0.02 0.00 -0.00 -0.01 -0.00 -0.01 0.00 2 9 0.03 0.03 0.04 0.00 0.00 0.01 0.00 0.00 0.01 3 9 0.05 0.05 0.05 0.01 0.01 0.01 -0.01 -0.01 -0.01 4 8 0.00 0.03 0.00 -0.00 0.05 -0.00 -0.00 0.11 -0.01 5 1 0.00 -0.03 0.15 0.03 -0.10 0.01 0.07 -0.24 -0.06 6 7 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 7 7 -0.00 -0.01 0.01 -0.00 -0.02 0.01 -0.01 -0.05 0.02 8 7 -0.00 0.01 -0.00 0.01 0.01 -0.00 0.03 0.03 -0.01 9 7 -0.00 0.03 -0.01 0.00 -0.05 0.00 0.02 -0.07 -0.04 10 7 0.00 -0.00 -0.00 -0.00 0.01 0.02 0.00 -0.00 -0.01 11 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 0.01 12 6 0.00 -0.01 -0.00 -0.00 -0.01 -0.00 -0.00 -0.02 -0.01 13 6 0.01 0.03 -0.01 0.02 0.03 -0.02 0.04 0.09 -0.06 14 6 -0.03 -0.02 -0.05 -0.06 -0.05 0.05 -0.14 -0.15 0.25 15 6 0.07 -0.16 0.08 0.02 -0.03 0.00 0.01 0.03 -0.06 16 6 -0.06 0.27 -0.08 -0.01 0.05 -0.01 -0.02 -0.02 -0.00 17 6 -0.05 -0.00 -0.05 -0.01 0.00 -0.01 -0.00 0.00 -0.01 18 6 0.06 -0.23 0.07 0.02 -0.04 0.01 0.02 -0.00 0.01 19 6 -0.02 0.10 -0.04 -0.00 0.03 -0.01 -0.00 0.00 0.00 20 6 -0.07 -0.13 -0.06 -0.02 -0.02 -0.01 -0.01 0.03 0.01 21 6 -0.01 0.02 0.03 0.02 -0.01 -0.01 0.07 -0.05 -0.03 22 6 0.00 -0.03 -0.01 -0.01 0.03 0.01 -0.01 0.09 -0.00 23 6 -0.01 -0.06 0.06 -0.01 0.04 0.02 -0.00 0.04 -0.01 24 6 0.00 0.03 -0.01 -0.00 -0.00 0.01 0.00 -0.02 -0.01 25 6 -0.00 0.01 0.01 0.01 -0.01 -0.03 0.00 -0.00 -0.00 26 6 0.01 -0.05 0.01 -0.02 0.18 -0.05 0.01 -0.07 0.02 27 6 -0.00 0.05 -0.03 0.01 -0.17 0.09 -0.00 0.05 -0.03 28 6 -0.00 0.00 0.01 0.01 -0.02 -0.04 -0.00 0.00 0.01 29 6 0.01 -0.06 0.01 -0.02 0.19 -0.05 0.00 -0.05 0.02 30 6 -0.00 0.04 -0.02 0.01 -0.16 0.09 -0.00 0.06 -0.03 31 6 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 -0.00 -0.00 32 1 -0.00 0.02 0.01 -0.01 0.03 0.02 -0.02 0.09 0.05 33 1 -0.01 -0.01 -0.01 -0.01 -0.01 -0.01 -0.02 -0.02 -0.01 34 1 -0.12 0.28 -0.43 -0.01 0.05 -0.09 0.05 -0.02 -0.04 35 1 -0.12 -0.57 -0.02 -0.04 -0.11 0.01 -0.04 0.02 0.07 36 1 0.05 0.02 0.05 -0.05 0.01 -0.21 -0.17 -0.00 -0.62 37 1 -0.04 -0.03 0.12 -0.01 0.09 0.08 0.00 0.09 0.07 38 1 -0.02 -0.07 0.12 0.01 0.23 -0.32 -0.01 -0.09 0.15 39 1 -0.02 0.11 0.03 0.09 -0.41 -0.09 -0.03 0.14 0.04 40 1 -0.01 -0.07 0.07 0.04 0.25 -0.33 -0.02 -0.08 0.14 41 1 -0.02 0.11 0.04 0.07 -0.42 -0.11 -0.03 0.15 0.03 42 1 0.03 0.01 0.06 0.07 0.01 0.05 0.22 0.00 0.14 43 1 -0.06 -0.07 -0.04 0.00 -0.06 -0.10 0.05 -0.16 -0.32 73 74 75 A A A Frequencies -- 1053.9407 1100.5116 1158.5214 Red. masses -- 4.2688 2.1907 1.3801 Frc consts -- 2.7938 1.5633 1.0913 IR Inten -- 62.2539 27.1299 14.9349 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 -0.00 0.01 0.00 -0.00 0.00 0.01 2 9 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 3 9 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 4 8 -0.00 -0.02 -0.00 0.00 -0.01 0.01 -0.00 -0.00 -0.00 5 1 -0.03 0.10 0.00 -0.01 0.04 0.01 0.00 -0.02 0.00 6 7 -0.01 -0.05 0.04 -0.00 0.00 -0.00 -0.00 -0.00 0.00 7 7 0.03 0.37 -0.08 0.00 0.00 -0.00 0.00 -0.00 -0.00 8 7 -0.01 -0.07 -0.04 -0.01 -0.00 0.00 0.00 0.00 0.00 9 7 0.00 -0.02 -0.01 -0.01 -0.12 0.05 0.00 0.03 -0.01 10 7 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.00 0.00 11 6 -0.01 0.03 0.09 0.00 -0.00 -0.00 0.00 0.00 0.00 12 6 0.00 -0.29 -0.05 0.00 0.01 0.00 -0.00 -0.00 -0.00 13 6 -0.02 0.07 0.06 0.00 -0.01 0.01 -0.00 0.00 -0.00 14 6 0.01 0.01 0.05 0.02 0.02 -0.08 -0.00 0.00 0.01 15 6 0.00 0.00 -0.01 0.00 -0.01 0.01 0.00 -0.00 0.00 16 6 -0.01 0.01 -0.01 0.00 0.01 0.00 -0.00 -0.00 -0.00 17 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 18 6 0.01 -0.01 0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.00 19 6 -0.00 0.00 -0.00 0.00 0.01 -0.00 -0.00 0.00 -0.00 20 6 -0.00 0.00 -0.00 -0.00 -0.01 -0.00 0.00 0.00 0.00 21 6 0.02 -0.02 -0.02 -0.01 -0.02 0.02 0.00 0.00 -0.01 22 6 -0.00 0.02 -0.00 -0.02 0.05 0.07 0.01 -0.02 -0.02 23 6 -0.00 0.01 -0.00 0.01 0.12 -0.04 0.01 -0.02 -0.02 24 6 -0.00 -0.01 0.00 0.02 -0.08 -0.07 -0.00 -0.01 0.01 25 6 0.00 -0.00 -0.00 0.04 -0.07 -0.14 -0.01 -0.03 0.06 26 6 -0.00 -0.00 0.00 0.00 -0.02 0.01 -0.02 0.06 0.05 27 6 0.00 -0.00 -0.00 -0.00 -0.02 0.04 0.01 0.03 -0.08 28 6 -0.00 -0.00 0.00 -0.00 -0.02 0.01 0.00 -0.04 0.02 29 6 -0.00 0.00 0.00 -0.02 0.08 0.04 -0.02 0.03 0.05 30 6 0.00 0.00 -0.00 -0.00 0.05 -0.05 0.02 0.00 -0.07 31 6 -0.00 0.00 -0.00 0.00 0.00 -0.01 -0.00 0.01 -0.00 32 1 -0.01 -0.46 -0.18 0.00 -0.01 -0.00 -0.00 0.00 0.00 33 1 -0.01 -0.47 -0.33 0.00 0.02 0.01 0.00 -0.00 0.00 34 1 -0.02 0.01 -0.04 -0.00 0.01 0.01 -0.01 -0.00 -0.02 35 1 -0.01 -0.02 0.01 -0.00 -0.02 -0.02 -0.00 -0.01 -0.00 36 1 -0.02 -0.01 -0.15 0.01 -0.02 0.04 -0.01 -0.00 0.02 37 1 0.00 0.02 0.02 -0.15 0.58 0.55 -0.00 -0.02 -0.01 38 1 -0.00 -0.00 0.01 -0.07 -0.08 0.34 -0.06 0.03 0.31 39 1 0.00 -0.00 -0.00 0.00 -0.04 0.03 0.11 -0.27 -0.33 40 1 -0.00 0.00 0.01 -0.06 0.05 0.24 -0.10 -0.04 0.52 41 1 -0.00 -0.00 -0.00 -0.02 0.14 0.02 0.15 -0.43 -0.42 42 1 0.14 0.01 0.15 -0.02 0.00 -0.03 0.00 -0.00 0.00 43 1 -0.22 -0.02 0.15 -0.03 0.02 0.07 0.01 -0.00 -0.01 76 77 78 A A A Frequencies -- 1176.0845 1179.6228 1184.2918 Red. masses -- 1.6756 1.9844 2.0806 Frc consts -- 1.3655 1.6269 1.7193 IR Inten -- 89.4851 10.7493 234.0941 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 2 9 -0.01 -0.01 -0.01 0.00 0.00 0.00 -0.02 -0.02 -0.02 3 9 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 -0.04 -0.05 4 8 0.00 -0.06 -0.01 -0.00 0.03 0.00 -0.00 0.02 0.00 5 1 -0.04 0.15 0.02 0.02 -0.08 -0.01 0.02 -0.09 0.05 6 7 0.00 -0.04 -0.02 -0.00 -0.09 -0.01 0.00 -0.00 -0.00 7 7 0.00 0.03 -0.03 0.00 -0.00 -0.01 0.00 0.00 0.00 8 7 -0.00 -0.09 0.02 0.01 0.02 -0.08 -0.00 0.00 -0.01 9 7 0.00 -0.02 -0.02 -0.00 0.01 0.01 -0.00 -0.00 0.00 10 7 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 11 6 0.01 0.07 -0.05 0.02 0.16 -0.06 0.00 0.00 -0.00 12 6 -0.01 0.04 0.04 -0.02 -0.16 0.06 -0.00 -0.01 0.00 13 6 -0.02 -0.03 0.01 0.00 0.02 0.05 0.00 0.01 0.00 14 6 -0.02 0.11 0.09 0.02 -0.05 -0.05 -0.02 -0.03 -0.03 15 6 0.02 -0.00 0.01 -0.01 0.00 -0.01 0.04 -0.00 0.05 16 6 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.03 -0.04 -0.02 17 6 0.01 0.01 0.01 -0.01 -0.01 -0.01 0.04 0.04 0.06 18 6 0.01 -0.01 0.01 -0.00 0.01 -0.00 -0.04 -0.01 -0.06 19 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.02 0.04 0.01 20 6 -0.01 -0.00 -0.01 -0.00 -0.00 -0.00 0.15 0.10 0.17 21 6 0.01 -0.06 -0.03 -0.00 0.03 0.01 0.00 0.00 -0.01 22 6 -0.00 0.04 -0.00 0.00 -0.02 0.00 0.00 0.02 -0.01 23 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.01 -0.00 24 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.00 25 6 -0.00 0.01 0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 26 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 27 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 28 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 29 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 30 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 31 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 32 1 0.01 0.17 -0.01 0.00 0.61 0.17 0.00 0.02 0.01 33 1 -0.02 0.28 0.48 -0.05 0.09 0.54 -0.00 -0.01 0.01 34 1 -0.10 0.01 -0.19 0.05 -0.00 0.11 -0.32 -0.03 -0.55 35 1 -0.01 -0.05 0.00 0.01 0.05 0.01 -0.23 -0.55 -0.27 36 1 0.03 -0.04 -0.26 -0.01 0.02 0.13 -0.05 -0.02 0.20 37 1 -0.00 0.00 0.02 0.00 0.00 -0.01 0.01 -0.00 -0.02 38 1 0.00 0.00 -0.01 -0.00 -0.00 0.00 0.01 0.00 -0.03 39 1 0.00 -0.00 -0.01 -0.00 0.00 0.00 -0.01 0.02 0.02 40 1 0.00 -0.00 -0.02 -0.00 0.00 0.01 0.00 -0.00 -0.01 41 1 0.00 -0.02 -0.01 -0.00 0.01 0.00 -0.00 0.01 0.01 42 1 0.33 -0.04 -0.42 -0.22 0.03 0.32 0.02 0.00 0.04 43 1 -0.26 0.08 0.32 0.09 -0.02 -0.06 0.02 0.02 -0.01 79 80 81 A A A Frequencies -- 1217.4679 1218.3809 1240.4858 Red. masses -- 1.3581 1.6365 2.3251 Frc consts -- 1.1860 1.4313 2.1080 IR Inten -- 3.1102 16.1426 79.3971 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 2 9 0.01 0.01 0.01 0.02 0.02 0.03 0.05 0.05 0.06 3 9 -0.00 0.00 -0.00 -0.01 0.00 -0.02 -0.02 -0.02 -0.02 4 8 0.00 0.00 -0.00 0.00 0.01 -0.00 -0.01 0.03 0.00 5 1 -0.01 0.05 -0.02 -0.02 0.13 -0.06 0.03 -0.17 0.02 6 7 0.00 0.00 -0.00 0.00 0.00 -0.01 0.01 0.05 -0.04 7 7 -0.00 0.00 0.00 -0.00 0.01 -0.00 -0.01 0.01 0.04 8 7 -0.00 -0.01 0.00 -0.00 -0.03 0.01 0.00 -0.04 -0.02 9 7 0.00 -0.01 0.00 0.00 0.00 -0.01 -0.00 0.00 0.00 10 7 -0.01 0.02 0.04 0.00 -0.01 -0.02 0.00 -0.00 -0.01 11 6 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.02 -0.01 12 6 0.00 0.01 0.00 0.00 0.02 0.01 -0.00 -0.00 0.00 13 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.04 0.01 14 6 0.00 -0.01 -0.00 0.00 -0.03 0.02 -0.01 -0.05 -0.04 15 6 -0.01 -0.01 -0.02 -0.04 -0.04 -0.05 0.08 -0.04 0.11 16 6 0.00 0.01 -0.00 -0.00 0.02 -0.01 -0.02 -0.04 -0.02 17 6 -0.02 -0.01 -0.02 -0.05 -0.03 -0.06 -0.09 -0.13 -0.12 18 6 -0.02 0.00 -0.02 -0.05 0.02 -0.07 -0.03 -0.03 -0.03 19 6 0.01 0.03 0.01 0.05 0.08 0.05 -0.04 0.07 -0.05 20 6 0.02 -0.02 0.02 0.06 -0.06 0.08 0.06 0.06 0.06 21 6 -0.00 -0.00 0.01 0.00 0.01 0.01 -0.00 0.01 0.01 22 6 -0.00 0.01 0.01 -0.00 -0.00 0.00 0.00 0.00 -0.01 23 6 -0.00 0.01 0.01 -0.00 -0.00 -0.00 -0.00 0.01 0.01 24 6 0.00 -0.00 -0.02 -0.00 0.00 0.01 -0.00 -0.00 0.00 25 6 0.00 0.01 -0.02 -0.00 -0.00 0.00 0.00 -0.00 -0.01 26 6 0.00 0.03 -0.04 -0.00 -0.01 0.01 0.00 -0.01 -0.01 27 6 -0.01 0.02 0.02 0.00 -0.01 -0.01 -0.00 0.00 0.01 28 6 0.03 -0.04 -0.12 -0.01 0.02 0.05 -0.01 0.01 0.03 29 6 -0.00 -0.02 0.02 0.00 0.01 -0.01 -0.00 0.00 0.01 30 6 0.00 -0.05 0.02 -0.00 0.02 -0.01 0.00 0.00 -0.01 31 6 -0.00 0.01 0.02 0.00 -0.00 -0.01 0.00 -0.00 -0.00 32 1 0.00 -0.02 -0.01 0.00 -0.05 -0.04 0.01 -0.34 -0.18 33 1 -0.00 0.02 0.03 -0.01 0.06 0.08 -0.02 0.18 0.33 34 1 0.12 0.00 0.21 0.36 0.01 0.62 -0.05 -0.05 -0.09 35 1 -0.06 -0.11 -0.06 -0.22 -0.37 -0.20 0.22 0.64 0.21 36 1 0.00 0.00 -0.01 -0.00 0.01 -0.02 -0.03 -0.00 0.12 37 1 0.00 0.01 0.01 0.01 -0.03 -0.03 0.01 -0.02 -0.03 38 1 0.05 0.08 -0.32 -0.02 -0.03 0.12 0.01 -0.00 -0.05 39 1 -0.16 0.50 0.39 0.06 -0.19 -0.15 -0.00 -0.00 0.01 40 1 -0.08 -0.11 0.50 0.03 0.04 -0.18 -0.00 0.01 0.00 41 1 0.06 -0.24 -0.13 -0.02 0.08 0.04 0.01 -0.02 -0.03 42 1 0.04 -0.00 -0.03 0.12 -0.02 -0.09 0.12 0.01 -0.02 43 1 -0.03 0.00 0.03 -0.06 0.01 0.06 -0.13 -0.02 0.07 82 83 84 A A A Frequencies -- 1243.4119 1245.4926 1258.9822 Red. masses -- 2.8506 1.8043 2.1293 Frc consts -- 2.5967 1.6490 1.9885 IR Inten -- 41.7351 107.7961 200.3449 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.01 -0.01 0.00 -0.00 -0.00 -0.00 0.00 0.01 2 9 -0.02 -0.02 -0.03 0.02 0.02 0.03 0.00 0.00 0.00 3 9 0.01 0.01 0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 4 8 0.00 0.01 0.00 0.00 -0.01 -0.00 0.00 -0.02 -0.00 5 1 -0.00 0.03 -0.00 -0.01 0.01 0.00 -0.01 0.01 -0.01 6 7 0.01 0.04 -0.03 -0.01 -0.09 0.05 0.00 0.03 -0.01 7 7 -0.01 0.00 0.03 0.01 0.00 -0.08 -0.00 -0.02 0.03 8 7 0.00 -0.02 -0.03 -0.01 0.03 0.07 0.02 0.03 -0.04 9 7 -0.00 -0.00 0.01 0.00 -0.01 -0.00 0.01 -0.06 -0.04 10 7 0.02 -0.03 -0.08 0.01 -0.01 -0.03 0.01 -0.01 -0.03 11 6 0.00 -0.01 -0.01 -0.00 0.03 0.01 -0.00 -0.01 0.01 12 6 -0.00 -0.01 -0.00 0.01 0.03 0.01 -0.00 -0.03 -0.01 13 6 0.00 0.02 0.02 0.01 -0.03 -0.04 -0.01 -0.01 0.02 14 6 0.01 -0.04 -0.03 -0.01 0.05 0.01 -0.00 0.07 0.03 15 6 -0.03 0.01 -0.03 0.03 -0.02 0.04 -0.00 0.00 -0.01 16 6 0.01 0.01 0.01 -0.01 -0.01 -0.01 -0.01 0.00 -0.01 17 6 0.04 0.05 0.05 -0.04 -0.05 -0.05 -0.00 0.00 -0.00 18 6 0.02 0.01 0.02 -0.02 -0.01 -0.02 0.00 0.00 -0.00 19 6 0.00 -0.03 0.01 -0.01 0.04 -0.01 0.00 -0.00 0.00 20 6 -0.03 -0.01 -0.03 0.03 0.01 0.03 -0.01 -0.02 -0.00 21 6 -0.00 0.03 0.02 0.00 -0.02 -0.01 -0.01 -0.08 0.01 22 6 -0.01 -0.04 0.04 -0.00 0.03 0.00 0.01 0.15 -0.02 23 6 -0.02 0.06 0.07 -0.01 0.01 0.02 0.02 -0.08 -0.06 24 6 -0.00 0.01 0.02 0.00 0.00 0.00 0.02 0.02 -0.06 25 6 0.02 -0.03 -0.10 0.00 0.00 -0.02 -0.04 0.09 0.11 26 6 0.03 -0.08 -0.08 0.01 -0.03 -0.03 0.01 -0.03 -0.02 27 6 -0.02 0.02 0.09 -0.01 0.01 0.03 -0.00 0.01 -0.01 28 6 -0.06 0.09 0.23 -0.03 0.04 0.09 -0.02 0.03 0.08 29 6 -0.02 0.04 0.07 -0.01 0.01 0.03 0.01 -0.05 0.01 30 6 0.02 0.00 -0.10 0.01 0.00 -0.03 -0.00 0.01 0.01 31 6 0.01 -0.01 -0.03 0.00 -0.01 -0.01 0.00 -0.00 -0.01 32 1 0.01 -0.26 -0.14 -0.01 0.57 0.30 -0.00 -0.15 -0.06 33 1 -0.02 0.13 0.26 0.04 -0.27 -0.54 -0.01 0.03 0.11 34 1 -0.02 0.02 -0.03 0.00 -0.02 0.00 0.03 0.00 0.05 35 1 -0.03 -0.15 -0.04 0.05 0.17 0.05 -0.03 -0.05 -0.01 36 1 0.05 0.05 -0.17 -0.01 -0.03 0.01 -0.09 -0.12 0.35 37 1 0.09 -0.24 -0.32 0.02 -0.04 -0.05 -0.11 0.29 0.44 38 1 0.09 -0.03 -0.42 0.04 -0.01 -0.19 0.04 0.01 -0.27 39 1 -0.04 0.06 0.14 -0.02 0.03 0.05 -0.01 0.06 0.03 40 1 -0.03 0.04 0.12 -0.00 0.02 0.00 0.06 -0.00 -0.26 41 1 0.11 -0.28 -0.34 0.05 -0.15 -0.16 0.10 -0.34 -0.26 42 1 0.00 0.01 0.04 0.03 -0.02 -0.12 -0.16 0.01 0.12 43 1 -0.05 -0.02 0.03 0.00 0.03 0.02 0.15 0.01 -0.11 85 86 87 A A A Frequencies -- 1281.5624 1291.9620 1305.5827 Red. masses -- 2.6434 2.9840 1.5956 Frc consts -- 2.5580 2.9346 1.6024 IR Inten -- 104.8965 224.2538 58.5047 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.02 -0.02 -0.00 0.00 0.01 -0.00 0.01 0.00 2 9 0.01 0.01 0.01 0.01 0.01 0.02 0.00 0.01 0.01 3 9 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.01 -0.01 4 8 0.00 -0.05 -0.00 -0.05 -0.04 -0.01 0.06 -0.04 0.00 5 1 -0.02 0.06 -0.01 0.07 -0.63 -0.03 -0.10 0.72 0.04 6 7 0.00 0.03 0.01 0.00 0.02 0.00 -0.00 0.02 0.01 7 7 -0.00 -0.03 0.03 -0.00 -0.03 0.03 -0.00 -0.02 0.02 8 7 0.02 0.06 -0.06 0.02 0.06 -0.05 0.01 0.05 -0.05 9 7 0.02 -0.09 -0.06 -0.02 0.09 0.07 -0.00 0.01 0.01 10 7 -0.00 0.01 0.01 0.00 -0.00 -0.01 0.00 -0.00 -0.00 11 6 -0.00 -0.01 0.02 -0.00 -0.01 0.01 -0.00 -0.01 0.02 12 6 -0.00 -0.05 -0.02 -0.00 -0.05 -0.02 -0.00 -0.04 -0.01 13 6 -0.01 -0.03 0.02 -0.04 -0.03 0.02 0.02 -0.03 0.03 14 6 -0.02 0.15 0.02 0.06 0.23 0.12 -0.13 0.04 -0.03 15 6 0.02 0.00 0.02 0.03 0.02 0.03 0.02 -0.00 0.02 16 6 -0.01 -0.00 -0.01 -0.03 -0.00 -0.04 0.01 -0.01 0.01 17 6 -0.02 -0.02 -0.02 -0.03 -0.04 -0.04 -0.01 -0.02 -0.01 18 6 -0.01 0.00 -0.01 -0.01 0.02 -0.01 -0.02 -0.01 -0.02 19 6 0.00 0.02 0.00 0.01 0.03 0.01 0.01 0.01 0.01 20 6 0.01 -0.03 0.01 0.01 -0.06 0.02 0.02 0.02 0.03 21 6 -0.00 -0.10 0.02 0.03 -0.01 -0.11 0.01 0.03 0.03 22 6 -0.01 0.17 0.03 0.02 -0.12 -0.07 -0.01 -0.08 0.02 23 6 -0.03 0.03 0.10 0.00 0.05 -0.02 0.01 -0.02 -0.02 24 6 -0.01 0.11 0.03 -0.01 -0.11 0.05 0.00 0.00 -0.02 25 6 0.02 -0.01 -0.11 0.01 -0.07 0.01 -0.00 0.01 0.02 26 6 -0.01 -0.00 0.04 0.01 0.01 -0.04 0.00 -0.00 -0.01 27 6 0.00 -0.02 0.01 -0.01 0.02 0.02 -0.00 0.00 -0.00 28 6 0.01 0.01 -0.05 -0.00 -0.01 0.03 -0.00 -0.01 0.01 29 6 -0.01 0.02 0.01 -0.00 0.02 -0.01 0.00 -0.00 -0.00 30 6 0.01 -0.04 -0.01 -0.00 0.02 -0.01 -0.00 0.01 0.00 31 6 -0.00 -0.00 0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 32 1 -0.00 -0.07 -0.01 -0.00 -0.09 -0.03 -0.00 -0.01 0.02 33 1 0.00 -0.02 0.04 0.01 -0.01 0.05 -0.01 -0.03 0.01 34 1 0.00 -0.00 0.00 0.01 -0.00 -0.00 -0.06 -0.01 -0.08 35 1 -0.02 -0.03 -0.02 -0.06 -0.15 -0.09 -0.00 0.07 0.01 36 1 -0.03 -0.11 0.05 0.05 0.01 -0.34 0.13 0.09 -0.54 37 1 0.13 -0.45 -0.51 -0.03 0.15 0.10 -0.02 0.08 0.11 38 1 -0.05 -0.06 0.36 0.04 0.04 -0.23 0.00 0.00 -0.02 39 1 0.02 -0.09 -0.04 -0.01 0.03 0.03 -0.01 0.02 0.01 40 1 -0.04 -0.01 0.19 -0.01 0.01 0.06 0.01 0.00 -0.05 41 1 -0.04 0.10 0.09 -0.03 0.12 0.07 0.01 -0.04 -0.03 42 1 -0.27 0.02 0.15 -0.24 0.00 0.16 -0.12 0.01 0.03 43 1 0.22 0.04 -0.11 0.20 0.06 -0.10 0.20 0.04 -0.07 88 89 90 A A A Frequencies -- 1327.0628 1333.6521 1344.1049 Red. masses -- 1.8600 2.6134 1.7773 Frc consts -- 1.9300 2.7387 1.8918 IR Inten -- 51.9662 5.0059 205.0224 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 2 9 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 3 9 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 4 8 0.04 -0.02 -0.01 0.01 -0.00 -0.00 0.01 -0.00 -0.00 5 1 -0.07 0.47 0.01 -0.02 0.17 -0.00 -0.01 0.06 0.00 6 7 -0.00 -0.05 0.00 0.01 0.16 -0.02 0.00 0.03 -0.01 7 7 -0.01 0.01 0.05 0.02 -0.02 -0.14 0.00 0.00 -0.03 8 7 0.00 0.00 0.04 0.01 -0.00 -0.10 0.01 -0.01 -0.00 9 7 -0.01 0.04 0.04 0.00 0.02 -0.01 -0.03 0.01 0.11 10 7 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 11 6 0.01 0.06 -0.06 -0.03 -0.16 0.17 -0.01 -0.03 0.03 12 6 0.00 0.01 -0.00 -0.00 -0.03 0.01 -0.00 -0.01 0.01 13 6 -0.00 -0.00 -0.00 0.03 -0.00 0.03 -0.02 0.00 0.01 14 6 -0.09 -0.02 0.05 -0.03 -0.03 0.04 -0.02 -0.01 0.04 15 6 -0.01 -0.03 -0.01 -0.01 -0.02 -0.01 -0.00 -0.00 -0.00 16 6 0.01 0.01 0.02 0.01 0.01 0.01 0.00 -0.00 0.00 17 6 0.00 0.01 0.00 0.00 0.01 0.00 -0.00 0.01 -0.00 18 6 0.00 -0.01 0.00 0.00 -0.01 0.01 0.00 -0.01 -0.00 19 6 -0.01 0.01 -0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 20 6 -0.01 -0.00 -0.01 -0.01 0.01 -0.01 -0.00 0.01 -0.00 21 6 0.03 -0.02 -0.08 0.01 -0.01 -0.02 0.02 0.00 -0.05 22 6 0.03 0.03 -0.11 0.01 0.03 -0.04 0.03 -0.03 -0.10 23 6 -0.01 0.04 0.03 -0.00 0.03 0.01 0.00 -0.01 0.00 24 6 -0.01 -0.06 0.05 -0.00 -0.05 0.02 -0.01 0.05 0.03 25 6 0.01 -0.09 0.01 0.00 -0.06 0.03 0.01 0.03 -0.08 26 6 0.00 0.01 -0.02 -0.00 0.01 -0.00 0.01 0.01 -0.06 27 6 -0.01 0.02 0.02 -0.00 0.02 0.01 0.00 -0.01 -0.00 28 6 -0.00 0.00 0.01 -0.00 0.02 0.00 0.01 -0.12 0.04 29 6 0.00 0.02 -0.02 0.00 0.01 -0.02 -0.01 0.03 0.02 30 6 0.00 0.01 -0.02 0.00 0.00 -0.01 -0.01 0.03 0.02 31 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.01 32 1 0.01 -0.15 -0.18 -0.04 0.37 0.49 -0.01 0.07 0.09 33 1 -0.00 -0.01 -0.03 -0.02 0.08 0.21 -0.00 0.02 0.06 34 1 0.01 0.01 0.02 0.02 0.01 0.02 0.01 -0.00 0.01 35 1 0.02 0.06 0.04 0.01 0.02 0.02 -0.00 0.02 0.02 36 1 -0.16 -0.10 0.58 -0.08 -0.05 0.29 -0.05 -0.03 0.19 37 1 0.00 0.02 -0.02 0.00 0.02 -0.00 0.01 -0.05 -0.04 38 1 0.04 0.05 -0.23 0.04 0.05 -0.24 -0.09 -0.09 0.57 39 1 0.03 -0.08 -0.06 0.04 -0.10 -0.09 -0.12 0.36 0.29 40 1 -0.04 -0.01 0.19 -0.03 -0.02 0.16 0.06 0.10 -0.38 41 1 -0.06 0.20 0.14 -0.05 0.16 0.11 0.09 -0.26 -0.22 42 1 0.03 -0.01 -0.04 -0.04 0.02 0.01 0.09 -0.02 -0.03 43 1 0.21 -0.03 -0.21 -0.26 0.02 0.31 0.10 0.01 -0.08 91 92 93 A A A Frequencies -- 1360.5004 1368.7070 1381.3870 Red. masses -- 2.0812 3.2569 7.0079 Frc consts -- 2.2697 3.5948 7.8789 IR Inten -- 412.2448 57.2413 123.8603 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 2 9 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 -0.01 0.01 3 9 -0.00 0.00 -0.00 -0.01 -0.01 -0.01 -0.02 -0.02 -0.02 4 8 -0.01 0.00 0.00 0.00 -0.00 -0.01 -0.03 0.01 -0.00 5 1 0.01 -0.08 0.01 -0.00 0.02 -0.00 0.04 -0.30 -0.02 6 7 0.01 0.04 -0.05 -0.01 -0.04 0.06 -0.00 -0.00 0.01 7 7 0.01 0.03 -0.06 -0.01 -0.04 0.05 -0.00 -0.00 0.01 8 7 0.01 -0.06 0.05 -0.01 0.06 -0.07 0.01 0.02 -0.02 9 7 -0.02 -0.02 0.09 -0.04 -0.00 0.14 0.00 -0.05 0.01 10 7 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 -0.00 -0.00 11 6 -0.01 -0.04 0.03 0.00 0.03 -0.02 0.00 -0.00 -0.00 12 6 -0.01 -0.01 0.05 0.01 0.00 -0.06 -0.00 -0.01 0.00 13 6 -0.10 0.02 0.05 0.09 -0.02 -0.04 -0.06 -0.01 0.04 14 6 0.01 0.00 -0.02 -0.01 -0.01 0.08 0.05 0.06 -0.03 15 6 -0.00 0.01 0.00 -0.00 -0.03 -0.00 -0.02 -0.26 0.02 16 6 -0.00 0.00 -0.01 0.01 -0.02 0.02 0.08 -0.09 0.13 17 6 0.01 -0.01 0.01 -0.02 0.06 -0.04 -0.10 0.32 -0.16 18 6 -0.00 0.00 -0.00 -0.00 -0.04 -0.01 -0.02 -0.22 -0.03 19 6 -0.00 -0.00 -0.00 0.02 -0.01 0.03 0.10 -0.06 0.14 20 6 0.00 -0.01 0.01 -0.00 0.06 -0.01 -0.03 0.33 -0.09 21 6 0.00 0.00 -0.01 0.01 0.01 -0.06 -0.02 -0.02 0.05 22 6 0.01 -0.03 -0.05 0.03 -0.06 -0.11 0.00 0.02 -0.01 23 6 0.01 -0.05 -0.02 0.01 -0.05 -0.03 0.00 -0.05 0.01 24 6 0.00 0.09 -0.02 -0.00 0.09 0.00 0.00 0.12 -0.03 25 6 -0.00 0.06 -0.04 -0.00 0.13 -0.09 0.01 -0.13 0.05 26 6 -0.00 -0.03 0.04 -0.00 -0.05 0.06 0.01 0.02 -0.08 27 6 0.00 -0.04 0.01 0.02 -0.09 -0.00 -0.03 0.09 0.06 28 6 -0.01 0.13 -0.04 -0.02 0.17 -0.05 0.01 -0.10 0.04 29 6 -0.00 -0.02 0.03 -0.01 -0.03 0.07 0.02 0.03 -0.11 30 6 0.02 -0.07 -0.03 0.02 -0.10 -0.04 -0.02 0.06 0.04 31 6 0.00 -0.02 0.00 0.00 -0.02 0.01 -0.00 0.01 -0.00 32 1 -0.01 0.10 0.10 0.01 -0.08 -0.08 -0.00 0.02 0.00 33 1 -0.00 0.01 0.09 0.01 -0.01 -0.09 0.01 -0.03 -0.04 34 1 -0.01 0.00 -0.01 0.04 -0.03 0.04 0.16 -0.11 0.24 35 1 -0.00 0.02 0.01 -0.01 -0.02 0.02 0.04 -0.04 0.06 36 1 0.01 0.01 -0.06 -0.02 -0.01 0.10 0.10 0.01 -0.26 37 1 -0.03 0.05 0.13 -0.04 0.08 0.15 -0.01 -0.03 0.05 38 1 0.02 -0.02 -0.10 -0.01 -0.05 0.07 0.02 0.03 -0.12 39 1 0.05 -0.18 -0.09 0.02 -0.11 -0.01 0.04 -0.11 -0.10 40 1 -0.04 -0.07 0.27 -0.03 -0.06 0.19 -0.03 -0.02 0.17 41 1 -0.03 0.07 0.08 -0.00 -0.01 0.03 -0.03 0.09 0.06 42 1 0.37 -0.08 -0.11 -0.30 0.07 0.07 0.19 -0.05 -0.08 43 1 0.56 0.04 -0.48 -0.56 -0.02 0.51 0.20 0.08 -0.09 94 95 96 A A A Frequencies -- 1388.0355 1392.2217 1426.7843 Red. masses -- 4.5868 2.7433 3.8397 Frc consts -- 5.2067 3.1329 4.6054 IR Inten -- 730.5331 289.6820 81.9277 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 2 9 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.02 0.01 -0.03 3 9 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.01 -0.01 4 8 -0.01 0.02 0.00 -0.01 0.01 0.00 -0.01 -0.00 -0.00 5 1 0.02 -0.10 0.01 0.01 -0.07 -0.01 0.01 -0.12 0.01 6 7 -0.02 -0.04 0.11 -0.01 -0.03 0.10 -0.00 -0.00 0.00 7 7 -0.01 -0.04 0.06 -0.01 -0.05 0.05 0.00 -0.00 -0.01 8 7 0.03 0.08 -0.16 0.04 0.09 -0.16 -0.00 -0.00 0.01 9 7 -0.02 -0.08 0.10 0.01 0.04 -0.06 0.00 -0.00 -0.01 10 7 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 11 6 0.00 0.03 0.01 -0.00 0.02 0.02 -0.00 0.00 0.00 12 6 0.01 0.01 -0.08 0.01 -0.01 -0.08 0.00 0.00 -0.01 13 6 -0.04 -0.01 0.08 -0.11 -0.01 0.13 0.00 -0.01 -0.02 14 6 0.03 -0.07 -0.00 0.01 -0.03 -0.02 0.05 0.03 0.04 15 6 -0.00 0.11 -0.01 -0.02 -0.05 -0.01 -0.16 -0.05 -0.19 16 6 -0.04 0.02 -0.06 0.01 0.01 0.02 0.10 0.12 0.13 17 6 0.05 -0.10 0.07 0.01 0.03 0.01 0.09 -0.05 0.12 18 6 0.01 0.07 0.00 0.00 -0.02 0.01 -0.13 -0.17 -0.17 19 6 -0.04 0.00 -0.05 -0.01 0.01 -0.01 0.08 0.13 0.09 20 6 0.02 -0.10 0.04 -0.00 0.02 -0.01 0.04 -0.08 0.07 21 6 -0.02 -0.00 0.04 0.01 0.00 -0.01 0.00 -0.00 -0.01 22 6 0.02 0.00 -0.08 -0.01 0.01 0.03 -0.00 -0.00 0.02 23 6 0.01 -0.11 -0.01 -0.01 0.06 0.01 0.00 -0.01 -0.00 24 6 -0.00 0.24 -0.04 0.00 -0.14 0.02 -0.00 0.01 0.00 25 6 0.01 -0.14 0.03 -0.01 0.06 -0.01 0.00 -0.00 -0.00 26 6 0.02 0.01 -0.11 -0.01 0.00 0.06 0.00 -0.00 -0.00 27 6 -0.04 0.10 0.10 0.02 -0.05 -0.06 -0.00 0.00 0.00 28 6 0.00 -0.08 0.04 -0.00 0.03 -0.02 -0.00 -0.00 0.00 29 6 0.02 0.03 -0.14 -0.01 -0.01 0.07 0.00 0.00 -0.00 30 6 -0.02 0.05 0.05 0.01 -0.02 -0.03 -0.00 0.00 0.00 31 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 32 1 0.00 -0.02 -0.01 -0.00 0.00 0.01 0.00 -0.01 -0.01 33 1 0.02 -0.03 -0.17 0.02 -0.03 -0.13 0.00 0.01 0.01 34 1 -0.04 0.02 -0.05 0.03 0.02 0.05 -0.23 0.16 -0.37 35 1 -0.02 0.04 -0.00 0.04 0.05 0.03 0.10 0.66 0.21 36 1 0.01 0.01 -0.07 -0.04 -0.01 0.13 0.00 0.00 -0.03 37 1 -0.03 -0.01 0.15 0.02 -0.00 -0.09 -0.00 0.00 0.01 38 1 0.01 0.00 -0.08 -0.00 0.01 0.03 -0.00 -0.00 0.00 39 1 0.06 -0.20 -0.13 -0.03 0.11 0.07 0.00 -0.01 -0.00 40 1 -0.06 -0.05 0.33 0.03 0.03 -0.18 -0.00 -0.00 0.01 41 1 -0.04 0.10 0.09 0.02 -0.04 -0.04 0.00 -0.00 0.00 42 1 0.41 -0.06 -0.31 0.66 -0.12 -0.44 -0.04 -0.02 0.12 43 1 -0.14 0.13 0.32 0.22 0.20 0.08 0.02 0.07 0.05 97 98 99 A A A Frequencies -- 1435.1878 1457.0301 1465.5588 Red. masses -- 4.5491 2.8498 3.1915 Frc consts -- 5.5206 3.5645 4.0388 IR Inten -- 15.7020 282.3564 186.8915 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 2 9 -0.00 -0.00 -0.00 0.02 0.03 0.03 0.00 0.00 0.00 3 9 0.00 0.00 0.00 0.01 0.01 0.01 0.00 0.00 0.00 4 8 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 5 1 0.00 -0.03 -0.00 0.00 -0.02 0.04 -0.00 0.02 -0.00 6 7 0.03 0.07 -0.20 -0.00 -0.01 0.02 0.00 0.00 -0.00 7 7 -0.02 0.08 0.19 -0.00 0.01 0.01 0.00 -0.00 -0.00 8 7 0.01 0.17 -0.02 0.02 -0.02 -0.05 0.00 0.01 0.00 9 7 -0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.03 -0.03 10 7 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 11 6 0.02 -0.19 -0.22 0.00 -0.01 -0.01 -0.00 0.00 0.00 12 6 -0.04 -0.12 0.28 -0.00 0.02 0.01 0.00 -0.01 -0.00 13 6 0.00 -0.04 -0.01 0.00 0.03 0.08 -0.00 -0.00 0.01 14 6 0.01 -0.01 0.02 0.01 -0.04 -0.01 -0.01 0.00 0.00 15 6 -0.01 -0.01 -0.01 0.01 0.13 0.01 0.00 -0.01 0.00 16 6 -0.00 0.01 -0.00 0.06 -0.04 0.09 0.01 0.00 0.01 17 6 0.01 -0.00 0.02 -0.09 -0.10 -0.12 -0.01 -0.01 -0.01 18 6 0.00 -0.00 0.00 -0.04 0.04 -0.06 0.00 0.01 0.00 19 6 -0.01 0.01 -0.02 0.14 -0.02 0.18 0.00 0.00 0.00 20 6 0.01 -0.01 0.01 -0.09 -0.03 -0.12 -0.01 0.00 -0.01 21 6 -0.00 -0.00 -0.00 0.00 0.01 -0.01 0.01 0.01 -0.04 22 6 0.00 0.00 -0.01 -0.00 0.00 0.01 -0.01 -0.01 0.04 23 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.05 0.01 24 6 -0.00 -0.00 0.00 -0.00 0.00 0.01 0.01 -0.12 0.01 25 6 0.00 0.00 -0.00 0.00 -0.01 -0.00 -0.01 0.12 -0.05 26 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.04 -0.08 -0.15 27 6 0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.04 0.04 0.17 28 6 -0.00 0.00 0.00 -0.00 -0.00 0.01 -0.00 0.11 -0.06 29 6 -0.00 0.00 0.00 -0.00 0.01 0.01 0.05 -0.10 -0.14 30 6 0.00 -0.00 -0.00 0.00 -0.01 -0.01 -0.05 0.07 0.19 31 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.02 0.01 32 1 0.02 0.33 0.04 -0.00 0.05 0.02 -0.00 -0.00 0.00 33 1 0.00 -0.47 -0.27 0.01 -0.01 -0.06 -0.00 0.00 0.01 34 1 0.01 0.01 0.02 -0.27 -0.03 -0.43 -0.01 0.00 -0.02 35 1 0.02 0.04 0.02 -0.16 -0.23 -0.17 -0.00 -0.03 -0.01 36 1 -0.01 -0.01 0.02 -0.03 -0.00 0.12 -0.03 0.00 0.09 37 1 -0.00 0.00 0.00 -0.00 0.00 0.01 0.02 -0.01 -0.10 38 1 -0.00 -0.00 0.00 0.00 0.01 -0.01 -0.05 -0.19 0.42 39 1 -0.00 0.00 0.00 -0.01 0.03 0.02 0.10 -0.41 -0.16 40 1 -0.00 0.00 0.00 -0.00 0.01 -0.01 -0.02 -0.20 0.28 41 1 -0.00 0.00 0.00 -0.01 0.03 0.01 0.11 -0.44 -0.19 42 1 0.14 -0.01 -0.43 -0.13 0.16 -0.42 0.00 0.01 -0.06 43 1 -0.20 -0.01 0.19 -0.12 -0.38 -0.24 0.01 -0.03 -0.03 100 101 102 A A A Frequencies -- 1470.9658 1495.8650 1503.9634 Red. masses -- 1.4058 4.4154 3.5712 Frc consts -- 1.7922 5.8211 4.7593 IR Inten -- 46.1670 278.3649 41.9523 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 -0.00 0.01 0.01 0.00 -0.00 -0.00 2 9 0.01 0.01 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 3 9 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 4 8 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 5 1 -0.00 0.02 0.02 0.00 0.00 -0.00 0.00 -0.03 -0.00 6 7 0.00 0.01 -0.02 0.00 0.00 -0.00 0.01 0.03 -0.07 7 7 0.00 -0.01 -0.00 0.00 -0.01 -0.01 0.01 -0.10 -0.12 8 7 -0.02 0.04 0.04 -0.00 0.02 0.02 -0.02 0.24 0.21 9 7 0.00 0.00 -0.00 0.05 0.05 -0.20 -0.00 -0.01 0.02 10 7 0.00 -0.00 -0.00 0.01 -0.01 -0.02 -0.00 0.00 0.00 11 6 -0.00 0.00 -0.00 -0.00 0.01 0.01 -0.01 0.11 0.11 12 6 -0.00 -0.03 -0.00 0.00 -0.02 -0.01 0.00 -0.20 -0.07 13 6 -0.02 -0.04 -0.09 -0.00 -0.00 0.00 0.01 -0.06 -0.02 14 6 -0.02 -0.02 -0.00 -0.00 -0.01 -0.00 0.02 -0.02 -0.01 15 6 0.01 0.04 0.01 0.01 0.00 0.01 -0.00 0.01 -0.00 16 6 0.02 -0.01 0.03 -0.01 -0.01 -0.01 -0.00 -0.00 -0.00 17 6 -0.03 -0.04 -0.05 0.00 0.02 0.00 0.00 0.00 0.00 18 6 -0.01 0.03 -0.01 0.00 -0.01 0.00 -0.00 -0.00 -0.00 19 6 0.04 -0.01 0.06 -0.01 -0.00 -0.01 0.00 -0.00 0.00 20 6 -0.04 -0.01 -0.05 0.01 -0.00 0.01 0.00 -0.00 0.00 21 6 -0.00 0.00 -0.00 0.01 0.03 -0.04 0.00 0.01 -0.01 22 6 -0.00 0.00 0.00 -0.03 0.00 0.09 -0.01 -0.01 0.02 23 6 0.00 -0.00 -0.00 0.04 -0.16 -0.15 -0.00 0.00 0.01 24 6 -0.00 0.00 0.00 -0.09 0.06 0.36 0.01 0.02 -0.04 25 6 0.00 0.00 -0.00 0.01 -0.01 -0.05 -0.00 -0.00 0.01 26 6 0.00 -0.00 -0.00 0.02 0.03 -0.13 -0.00 -0.00 0.02 27 6 -0.00 -0.00 0.00 0.01 -0.08 0.02 -0.00 0.01 -0.01 28 6 -0.00 0.00 0.00 -0.03 0.04 0.09 0.00 -0.01 -0.00 29 6 0.00 0.00 -0.00 0.00 0.06 -0.05 -0.00 -0.00 0.01 30 6 0.00 -0.00 0.00 0.02 -0.10 -0.05 -0.00 0.01 -0.00 31 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 32 1 0.00 -0.04 -0.02 -0.00 -0.03 -0.01 -0.01 -0.33 -0.11 33 1 -0.01 -0.01 0.05 -0.00 -0.00 0.03 -0.05 -0.02 0.31 34 1 -0.09 -0.01 -0.14 0.03 -0.01 0.05 -0.00 -0.00 0.00 35 1 -0.05 -0.11 -0.07 0.02 0.02 0.01 0.00 0.01 0.00 36 1 -0.01 -0.00 0.06 -0.02 0.02 0.08 -0.01 0.01 0.04 37 1 -0.00 0.00 0.00 -0.10 0.22 0.39 0.01 -0.02 -0.02 38 1 -0.00 -0.00 0.00 -0.07 -0.04 0.35 0.01 0.01 -0.05 39 1 -0.00 0.00 0.00 -0.09 0.21 0.26 0.01 -0.01 -0.02 40 1 -0.00 -0.00 0.00 -0.07 -0.01 0.36 0.01 0.01 -0.03 41 1 -0.00 0.00 0.00 -0.07 0.21 0.20 0.00 -0.00 -0.01 42 1 0.38 -0.25 0.47 0.03 0.00 -0.07 0.08 0.05 -0.69 43 1 0.17 0.56 0.37 -0.00 -0.01 -0.01 -0.16 -0.21 -0.04 103 104 105 A A A Frequencies -- 1564.4731 1577.9026 1581.5000 Red. masses -- 3.6155 6.1892 6.2596 Frc consts -- 5.2138 9.0792 9.2243 IR Inten -- 69.2012 473.5278 1096.0833 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 2 9 0.00 0.00 0.00 -0.00 -0.02 -0.00 0.00 0.01 0.00 3 9 -0.00 -0.00 -0.00 0.00 0.01 -0.00 -0.00 -0.00 0.00 4 8 -0.00 0.01 0.00 0.01 -0.01 0.00 -0.00 -0.00 -0.01 5 1 0.00 -0.02 0.01 -0.00 0.03 -0.00 -0.00 0.01 -0.01 6 7 0.00 -0.01 -0.02 -0.01 0.02 0.05 -0.01 0.04 0.11 7 7 0.00 -0.01 -0.01 -0.00 0.03 0.03 -0.00 0.07 0.06 8 7 -0.00 0.01 0.00 -0.00 0.00 0.03 -0.01 0.01 0.07 9 7 -0.01 0.02 0.03 -0.01 -0.03 0.03 -0.01 -0.06 0.03 10 7 0.01 -0.01 -0.03 0.00 -0.01 -0.02 0.00 -0.01 -0.01 11 6 -0.00 0.02 0.02 0.00 -0.07 -0.06 0.01 -0.14 -0.12 12 6 -0.00 -0.00 0.02 0.01 -0.02 -0.07 0.02 -0.05 -0.18 13 6 0.01 -0.00 -0.01 -0.01 0.00 -0.00 -0.00 0.00 -0.00 14 6 0.02 0.00 -0.04 -0.02 -0.03 0.01 -0.02 0.03 0.06 15 6 -0.02 -0.06 -0.03 0.09 0.27 0.10 -0.06 -0.21 -0.07 16 6 0.01 0.04 0.01 -0.06 -0.14 -0.07 0.06 0.09 0.07 17 6 0.01 -0.07 0.01 -0.01 0.27 -0.03 -0.01 -0.16 -0.00 18 6 0.01 0.06 0.01 -0.05 -0.24 -0.06 0.05 0.17 0.06 19 6 0.01 -0.02 0.01 0.02 0.08 0.02 -0.04 -0.05 -0.05 20 6 -0.00 0.05 -0.01 -0.00 -0.21 0.03 0.01 0.13 -0.01 21 6 -0.06 -0.06 0.18 0.03 0.05 -0.12 0.08 0.08 -0.24 22 6 0.05 0.06 -0.17 -0.03 -0.04 0.13 -0.07 -0.08 0.25 23 6 -0.01 0.06 0.04 -0.01 0.05 0.04 0.00 -0.01 -0.01 24 6 0.02 -0.11 -0.08 0.04 -0.03 -0.17 0.03 0.08 -0.15 25 6 -0.04 0.08 0.15 -0.04 0.08 0.12 -0.03 0.07 0.07 26 6 0.01 0.05 -0.11 0.00 0.02 -0.04 -0.00 0.00 0.01 27 6 0.03 -0.12 -0.05 0.02 -0.06 -0.05 0.01 -0.01 -0.04 28 6 -0.04 0.05 0.13 -0.02 -0.00 0.11 -0.01 -0.04 0.09 29 6 0.02 0.05 -0.13 0.02 0.05 -0.11 0.01 0.05 -0.10 30 6 0.02 -0.10 -0.02 0.02 -0.08 -0.01 0.01 -0.07 -0.01 31 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 32 1 0.00 -0.06 -0.02 -0.00 0.15 0.05 -0.00 0.33 0.12 33 1 0.00 -0.03 -0.02 -0.01 0.09 0.10 -0.02 0.20 0.24 34 1 -0.02 0.04 -0.04 0.07 -0.17 0.15 -0.05 0.11 -0.11 35 1 -0.03 -0.04 -0.04 0.08 0.20 0.17 -0.03 -0.16 -0.12 36 1 0.08 -0.03 -0.25 -0.07 0.02 0.21 -0.09 0.03 0.30 37 1 0.03 -0.05 -0.12 0.03 -0.09 -0.16 0.02 -0.06 -0.09 38 1 -0.08 -0.03 0.46 -0.04 -0.01 0.24 -0.02 -0.00 0.09 39 1 -0.10 0.26 0.27 -0.06 0.17 0.14 -0.03 0.12 0.06 40 1 -0.08 -0.03 0.39 -0.06 -0.01 0.28 -0.04 0.00 0.21 41 1 -0.09 0.23 0.26 -0.07 0.16 0.19 -0.05 0.12 0.15 42 1 -0.03 0.01 -0.02 0.06 -0.02 0.01 -0.03 0.01 -0.03 43 1 -0.03 -0.02 0.01 0.03 0.03 -0.01 0.06 -0.03 -0.10 106 107 108 A A A Frequencies -- 1585.8289 1628.7294 1642.9144 Red. masses -- 4.9842 6.8996 7.8275 Frc consts -- 7.3852 10.7838 12.4480 IR Inten -- 50.3140 1.5718 132.4481 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 2 9 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 0.02 3 9 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 4 8 0.00 -0.01 -0.01 -0.00 0.00 0.00 -0.00 -0.00 0.00 5 1 -0.00 0.02 -0.01 0.00 -0.00 0.00 0.00 -0.03 0.03 6 7 0.02 -0.06 -0.17 -0.00 0.00 0.00 -0.00 0.00 0.00 7 7 0.01 -0.10 -0.09 0.00 0.00 -0.00 -0.00 0.00 -0.00 8 7 0.02 -0.03 -0.15 -0.00 0.00 0.00 -0.00 0.00 0.01 9 7 -0.00 -0.04 0.02 -0.00 0.04 -0.01 -0.00 0.01 0.00 10 7 0.00 -0.00 -0.01 -0.00 -0.00 0.01 -0.00 0.00 0.00 11 6 -0.01 0.21 0.18 0.00 -0.00 -0.00 0.00 -0.00 -0.00 12 6 -0.03 0.09 0.29 0.00 -0.00 -0.00 0.00 -0.01 -0.01 13 6 -0.01 -0.00 0.04 0.00 0.00 -0.00 0.01 -0.00 0.00 14 6 -0.02 0.02 0.05 0.00 -0.00 -0.01 0.02 -0.00 -0.02 15 6 -0.01 -0.04 -0.01 0.01 0.01 0.01 -0.12 0.06 -0.15 16 6 0.02 0.01 0.02 -0.01 -0.00 -0.02 0.25 -0.07 0.35 17 6 -0.01 -0.01 -0.01 0.01 -0.00 0.01 -0.18 0.17 -0.27 18 6 0.01 0.02 0.02 -0.01 -0.01 -0.01 0.12 0.04 0.15 19 6 -0.02 -0.00 -0.02 0.01 0.00 0.02 -0.20 0.04 -0.27 20 6 0.01 0.01 0.01 -0.01 0.00 -0.01 0.12 -0.22 0.18 21 6 0.05 0.05 -0.17 -0.02 -0.02 0.06 -0.02 -0.01 0.06 22 6 -0.05 -0.06 0.17 0.02 0.01 -0.07 0.01 0.01 -0.05 23 6 0.00 0.00 -0.00 0.00 0.01 -0.02 0.00 -0.01 -0.01 24 6 0.02 0.04 -0.10 -0.01 -0.09 0.07 -0.00 -0.00 0.02 25 6 -0.02 0.05 0.04 -0.02 0.35 -0.17 0.00 0.01 -0.01 26 6 -0.00 0.00 0.01 -0.00 -0.19 0.17 0.00 -0.01 0.00 27 6 0.01 -0.01 -0.02 -0.05 0.27 0.05 -0.00 0.01 0.00 28 6 -0.01 -0.03 0.05 0.03 -0.33 0.09 0.00 -0.01 -0.00 29 6 0.01 0.03 -0.06 0.00 0.16 -0.13 -0.00 0.00 -0.00 30 6 0.01 -0.04 -0.00 0.04 -0.24 -0.02 0.00 -0.01 -0.00 31 6 0.00 0.00 -0.00 -0.00 0.02 -0.01 -0.00 0.00 -0.00 32 1 0.00 -0.49 -0.17 0.00 0.00 0.00 -0.00 0.00 0.00 33 1 0.03 -0.32 -0.41 -0.00 0.00 0.00 0.00 0.01 0.01 34 1 -0.01 0.01 -0.03 0.01 -0.00 0.02 -0.30 -0.06 -0.45 35 1 0.00 -0.04 -0.01 -0.00 0.02 0.00 0.01 -0.25 0.05 36 1 -0.07 0.02 0.22 0.02 -0.01 -0.07 0.02 0.01 -0.11 37 1 0.01 -0.04 -0.07 -0.01 0.08 0.07 -0.01 0.01 0.02 38 1 -0.01 -0.00 0.05 0.09 -0.13 -0.36 0.00 -0.01 -0.02 39 1 -0.02 0.07 0.03 0.10 -0.18 -0.34 0.01 -0.01 -0.01 40 1 -0.03 0.00 0.13 -0.06 0.12 0.21 -0.00 0.01 -0.00 41 1 -0.03 0.07 0.09 -0.06 0.07 0.24 -0.00 0.00 0.01 42 1 0.00 -0.02 0.07 0.00 0.00 -0.00 -0.04 0.01 -0.02 43 1 -0.00 0.05 0.09 -0.01 -0.00 0.00 -0.00 -0.02 -0.01 109 110 111 A A A Frequencies -- 1680.3676 2361.9360 3126.9464 Red. masses -- 5.9332 12.6802 1.0648 Frc consts -- 9.8707 41.6786 6.1343 IR Inten -- 29.1476 236.2249 9.3396 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 2 9 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 9 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 4 8 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 5 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 6 7 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 7 7 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 8 7 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 9 7 -0.00 0.00 0.01 0.00 0.00 -0.00 -0.00 0.00 0.00 10 7 0.00 -0.01 -0.02 0.14 -0.20 -0.53 0.00 -0.00 -0.00 11 6 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 12 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 13 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.05 -0.01 0.05 14 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 15 6 0.00 0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 16 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 17 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 18 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 19 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 20 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 -0.01 -0.01 0.02 0.00 0.00 -0.00 0.00 -0.00 0.00 22 6 0.01 0.00 -0.03 -0.00 -0.00 0.00 0.00 0.00 -0.00 23 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 24 6 -0.01 0.01 0.05 -0.00 -0.00 0.00 0.00 0.00 -0.00 25 6 0.05 -0.06 -0.20 0.00 -0.00 -0.00 0.00 -0.00 -0.00 26 6 -0.07 0.02 0.31 -0.00 0.00 0.01 -0.00 0.00 -0.00 27 6 0.07 -0.16 -0.23 0.00 -0.01 -0.01 -0.00 0.00 -0.00 28 6 -0.04 0.05 0.17 0.03 -0.04 -0.11 0.00 -0.00 -0.00 29 6 0.06 -0.02 -0.29 0.00 0.00 -0.01 0.00 -0.00 -0.00 30 6 -0.08 0.17 0.24 -0.00 0.00 0.01 -0.00 0.00 0.00 31 6 0.00 -0.00 -0.01 -0.20 0.27 0.73 -0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 33 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 34 1 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 35 1 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 36 1 0.01 -0.00 -0.02 -0.00 0.00 0.00 -0.00 0.00 0.00 37 1 -0.01 0.03 0.04 0.00 -0.00 -0.00 0.00 0.00 -0.00 38 1 0.05 0.14 -0.38 -0.00 0.00 0.00 0.00 -0.00 0.00 39 1 -0.08 0.31 0.12 0.00 0.00 -0.00 -0.00 -0.00 0.00 40 1 -0.04 -0.14 0.33 0.00 -0.01 0.00 -0.00 0.00 0.00 41 1 0.08 -0.33 -0.13 -0.00 -0.00 0.00 0.00 0.00 -0.00 42 1 0.00 0.00 -0.00 0.00 0.00 0.00 -0.11 -0.41 -0.07 43 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.46 0.56 -0.54 112 113 114 A A A Frequencies -- 3158.1528 3220.5408 3231.2357 Red. masses -- 1.0881 1.1034 1.0890 Frc consts -- 6.3943 6.7429 6.6993 IR Inten -- 343.8183 1.0105 5.4166 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 2 9 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 3 9 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 4 8 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 5 1 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 6 7 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 7 7 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 8 7 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 9 7 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 10 7 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 11 6 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 12 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 13 6 0.00 0.00 0.00 -0.00 -0.09 0.01 -0.00 -0.00 0.00 14 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 15 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 16 6 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 17 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 18 6 -0.05 0.04 -0.06 -0.00 0.00 -0.00 0.00 -0.00 0.00 19 6 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 21 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 22 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 23 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.00 24 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 25 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 26 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 -0.06 -0.01 27 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.03 -0.04 28 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 29 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.02 -0.00 30 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.01 -0.01 31 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 32 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 33 1 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 34 1 -0.00 0.00 -0.00 -0.00 -0.01 -0.00 0.00 0.00 0.00 35 1 0.57 -0.47 0.67 0.00 -0.00 0.00 -0.00 0.00 -0.00 36 1 0.00 -0.01 -0.00 0.00 -0.03 -0.00 -0.00 0.00 0.00 37 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.06 0.04 38 1 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.14 0.73 0.09 39 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.03 -0.38 0.47 40 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.04 0.21 0.03 41 1 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.09 0.10 42 1 -0.00 -0.00 -0.00 0.24 0.86 0.16 0.00 0.00 0.00 43 1 -0.00 0.00 -0.00 -0.21 0.25 -0.24 -0.00 0.00 -0.00 115 116 117 A A A Frequencies -- 3233.3945 3245.4098 3246.8774 Red. masses -- 1.0898 1.0962 1.0915 Frc consts -- 6.7127 6.8024 6.7798 IR Inten -- 0.6790 10.3260 6.8886 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 2 9 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 9 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 4 8 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 5 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 6 7 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 7 7 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 8 7 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 9 7 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 10 7 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 11 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 12 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 13 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 14 6 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 15 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 16 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.09 -0.00 17 6 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 18 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 20 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 21 6 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 22 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 23 6 -0.00 -0.00 0.00 0.00 0.01 -0.00 0.00 -0.00 -0.00 24 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 25 6 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 26 6 -0.00 0.02 0.00 0.01 -0.05 -0.01 0.00 -0.00 -0.00 27 6 -0.00 -0.01 0.01 -0.00 -0.04 0.05 -0.00 -0.00 0.00 28 6 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 29 6 0.01 -0.07 -0.01 0.00 -0.01 -0.00 0.00 -0.00 -0.00 30 6 0.00 0.03 -0.03 -0.00 -0.01 0.02 -0.00 -0.00 0.00 31 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 32 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 33 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 34 1 0.00 0.00 0.00 -0.00 -0.01 -0.00 0.02 1.00 0.01 35 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 36 1 0.00 -0.00 -0.00 -0.00 0.01 0.00 0.00 -0.02 -0.00 37 1 0.00 0.02 -0.01 -0.01 -0.06 0.04 0.00 0.00 -0.00 38 1 0.04 -0.19 -0.02 -0.12 0.58 0.08 -0.00 0.00 0.00 39 1 0.01 0.11 -0.13 0.04 0.47 -0.58 0.00 0.00 -0.00 40 1 -0.15 0.80 0.11 -0.02 0.13 0.02 -0.00 0.01 0.00 41 1 -0.03 -0.31 0.38 0.01 0.14 -0.18 0.00 0.01 -0.01 42 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 118 119 120 A A A Frequencies -- 3247.8436 3251.1186 3285.4437 Red. masses -- 1.0960 1.0880 1.0943 Frc consts -- 6.8114 6.7756 6.9597 IR Inten -- 4.7088 22.5462 42.7751 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 2 9 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 3 9 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 5 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 6 7 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 7 7 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 8 7 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 9 7 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 10 7 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 11 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 12 6 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 13 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 14 6 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 15 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 16 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 17 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 18 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 19 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 21 6 0.00 -0.00 -0.00 0.00 -0.08 -0.01 -0.00 -0.00 0.00 22 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 23 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.07 0.05 24 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 25 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 26 6 0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.00 27 6 -0.00 -0.01 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 28 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 29 6 -0.01 0.04 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 30 6 0.00 0.04 -0.06 -0.00 -0.00 0.00 0.00 0.00 -0.00 31 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 32 1 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 33 1 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 34 1 0.00 0.02 0.00 0.00 0.02 0.00 -0.00 -0.00 -0.00 35 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 36 1 -0.00 0.01 0.00 -0.01 0.99 0.11 0.00 0.01 0.00 37 1 -0.00 -0.02 0.01 -0.00 -0.01 0.01 0.12 0.80 -0.57 38 1 -0.03 0.16 0.02 0.00 -0.01 -0.00 -0.02 0.10 0.01 39 1 0.01 0.13 -0.16 -0.00 -0.00 0.01 0.00 0.01 -0.01 40 1 0.09 -0.48 -0.07 -0.00 0.00 0.00 0.00 -0.00 -0.00 41 1 -0.05 -0.52 0.64 0.00 0.00 -0.00 -0.00 -0.00 0.00 42 1 0.00 0.00 0.00 0.01 0.03 0.00 -0.00 0.00 -0.00 43 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 121 122 123 A A A Frequencies -- 3286.0600 3312.2028 3822.7055 Red. masses -- 1.0976 1.1005 1.0663 Frc consts -- 6.9831 7.1130 9.1808 IR Inten -- 6.5342 2.4131 66.1380 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 2 9 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 3 9 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.06 -0.01 -0.00 5 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.97 0.20 0.08 6 7 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 7 7 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 8 7 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 9 7 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 10 7 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 11 6 0.01 0.04 -0.08 0.00 0.00 -0.01 -0.00 0.00 0.00 12 6 0.00 0.01 -0.00 -0.01 -0.08 0.04 0.00 0.00 0.00 13 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 14 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 15 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 16 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 17 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 18 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 19 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 20 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 21 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 22 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 23 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 24 6 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 25 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 26 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 28 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 29 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 30 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 31 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 32 1 -0.14 -0.46 0.87 -0.01 -0.03 0.06 -0.00 0.00 -0.00 33 1 -0.01 -0.06 0.04 0.11 0.86 -0.48 -0.00 0.00 -0.00 34 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 35 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 36 1 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 37 1 -0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 38 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 39 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 40 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 41 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 42 1 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 43 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 16 and mass 31.97207 Atom 2 has atomic number 9 and mass 18.99840 Atom 3 has atomic number 9 and mass 18.99840 Atom 4 has atomic number 8 and mass 15.99491 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 7 and mass 14.00307 Atom 7 has atomic number 7 and mass 14.00307 Atom 8 has atomic number 7 and mass 14.00307 Atom 9 has atomic number 7 and mass 14.00307 Atom 10 has atomic number 7 and mass 14.00307 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 6 and mass 12.00000 Atom 23 has atomic number 6 and mass 12.00000 Atom 24 has atomic number 6 and mass 12.00000 Atom 25 has atomic number 6 and mass 12.00000 Atom 26 has atomic number 6 and mass 12.00000 Atom 27 has atomic number 6 and mass 12.00000 Atom 28 has atomic number 6 and mass 12.00000 Atom 29 has atomic number 6 and mass 12.00000 Atom 30 has atomic number 6 and mass 12.00000 Atom 31 has atomic number 6 and mass 12.00000 Atom 32 has atomic number 1 and mass 1.00783 Atom 33 has atomic number 1 and mass 1.00783 Atom 34 has atomic number 1 and mass 1.00783 Atom 35 has atomic number 1 and mass 1.00783 Atom 36 has atomic number 1 and mass 1.00783 Atom 37 has atomic number 1 and mass 1.00783 Atom 38 has atomic number 1 and mass 1.00783 Atom 39 has atomic number 1 and mass 1.00783 Atom 40 has atomic number 1 and mass 1.00783 Atom 41 has atomic number 1 and mass 1.00783 Atom 42 has atomic number 1 and mass 1.00783 Atom 43 has atomic number 1 and mass 1.00783 Molecular mass: 421.08089 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 5305.33059******************** X -0.19619 -0.59694 0.77793 Y 0.01093 0.79196 0.61047 Z 0.98051 -0.12827 0.14885 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.01633 0.00277 0.00264 Rotational constants (GHZ): 0.34018 0.05777 0.05494 Zero-point vibrational energy 801950.5 (Joules/Mol) 191.67078 (Kcal/Mol) Warning -- explicit consideration of 41 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 18.03 18.97 40.55 43.33 63.63 (Kelvin) 68.55 87.26 115.47 131.62 148.49 184.52 199.73 229.38 236.32 257.34 273.58 328.07 355.48 398.43 410.85 422.13 448.00 496.97 520.86 547.90 571.59 581.79 588.76 620.12 636.60 665.94 701.91 745.57 770.31 773.53 802.33 813.75 821.12 837.81 843.97 858.70 899.92 934.65 949.81 967.32 973.17 1004.64 1009.81 1049.34 1072.13 1114.59 1132.05 1152.68 1168.57 1218.01 1224.17 1241.20 1246.77 1254.17 1257.82 1297.44 1299.04 1310.20 1351.02 1368.52 1407.31 1416.05 1440.61 1447.54 1483.44 1492.69 1495.49 1516.39 1583.39 1666.85 1692.12 1697.21 1703.93 1751.66 1752.98 1784.78 1788.99 1791.99 1811.39 1843.88 1858.85 1878.44 1909.35 1918.83 1933.87 1957.46 1969.26 1987.51 1997.07 2003.10 2052.82 2064.92 2096.34 2108.61 2116.39 2152.22 2163.87 2250.93 2270.25 2275.43 2281.65 2343.38 2363.79 2417.67 3398.30 4498.98 4543.88 4633.64 4649.03 4652.13 4669.42 4671.53 4672.92 4677.63 4727.02 4727.91 4765.52 5500.02 Zero-point correction= 0.305447 (Hartree/Particle) Thermal correction to Energy= 0.330416 Thermal correction to Enthalpy= 0.331360 Thermal correction to Gibbs Free Energy= 0.246315 Sum of electronic and zero-point Energies= -1753.286416 Sum of electronic and thermal Energies= -1753.261447 Sum of electronic and thermal Enthalpies= -1753.260503 Sum of electronic and thermal Free Energies= -1753.345548 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 207.339 95.425 178.992 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 44.003 Rotational 0.889 2.981 36.941 Vibrational 205.562 89.463 98.048 Vibration 1 0.593 1.987 7.563 Vibration 2 0.593 1.987 7.462 Vibration 3 0.593 1.984 5.953 Vibration 4 0.594 1.984 5.822 Vibration 5 0.595 1.980 5.060 Vibration 6 0.595 1.978 4.913 Vibration 7 0.597 1.973 4.436 Vibration 8 0.600 1.963 3.885 Vibration 9 0.602 1.955 3.628 Vibration 10 0.605 1.947 3.393 Vibration 11 0.611 1.925 2.972 Vibration 12 0.614 1.915 2.820 Vibration 13 0.621 1.892 2.557 Vibration 14 0.623 1.886 2.500 Vibration 15 0.629 1.868 2.340 Vibration 16 0.633 1.853 2.226 Vibration 17 0.651 1.798 1.894 Vibration 18 0.661 1.768 1.751 Vibration 19 0.678 1.716 1.553 Vibration 20 0.683 1.700 1.500 Vibration 21 0.688 1.686 1.454 Vibration 22 0.700 1.652 1.355 Vibration 23 0.724 1.585 1.187 Vibration 24 0.736 1.550 1.113 Vibration 25 0.751 1.511 1.036 Vibration 26 0.764 1.476 0.973 Vibration 27 0.770 1.461 0.947 Vibration 28 0.774 1.450 0.929 Vibration 29 0.792 1.403 0.855 Vibration 30 0.802 1.378 0.819 Vibration 31 0.820 1.332 0.758 Vibration 32 0.844 1.277 0.689 Vibration 33 0.873 1.210 0.614 Vibration 34 0.890 1.172 0.575 Vibration 35 0.893 1.167 0.570 Vibration 36 0.913 1.123 0.529 Vibration 37 0.921 1.106 0.513 Vibration 38 0.927 1.095 0.503 Vibration 39 0.939 1.070 0.481 Vibration 40 0.944 1.060 0.473 Vibration 41 0.955 1.039 0.455 Q Log10(Q) Ln(Q) Total Bot 0.504558-113 -113.297089 -260.876188 Total V=0 0.157970D+28 27.198575 62.627034 Vib (Bot) 0.562457-129 -129.249911 -297.608918 Vib (Bot) 1 0.165343D+02 1.218385 2.805434 Vib (Bot) 2 0.157140D+02 1.196287 2.754554 Vib (Bot) 3 0.734708D+01 0.866115 1.994304 Vib (Bot) 4 0.687534D+01 0.837294 1.927942 Vib (Bot) 5 0.467653D+01 0.669924 1.542556 Vib (Bot) 6 0.433964D+01 0.637454 1.467792 Vib (Bot) 7 0.340466D+01 0.532073 1.225144 Vib (Bot) 8 0.256596D+01 0.409249 0.942331 Vib (Bot) 9 0.224696D+01 0.351596 0.809580 Vib (Bot) 10 0.198728D+01 0.298259 0.686768 Vib (Bot) 11 0.159028D+01 0.201474 0.463911 Vib (Bot) 12 0.146519D+01 0.165894 0.381985 Vib (Bot) 13 0.126831D+01 0.103226 0.237686 Vib (Bot) 14 0.122920D+01 0.089622 0.206361 Vib (Bot) 15 0.112339D+01 0.050532 0.116355 Vib (Bot) 16 0.105249D+01 0.022219 0.051161 Vib (Bot) 17 0.864507D+00 -0.063232 -0.145596 Vib (Bot) 18 0.791026D+00 -0.101809 -0.234424 Vib (Bot) 19 0.695402D+00 -0.157764 -0.363266 Vib (Bot) 20 0.671293D+00 -0.173088 -0.398549 Vib (Bot) 21 0.650587D+00 -0.186695 -0.429881 Vib (Bot) 22 0.606793D+00 -0.216960 -0.499568 Vib (Bot) 23 0.535721D+00 -0.271061 -0.624141 Vib (Bot) 24 0.505619D+00 -0.296177 -0.681972 Vib (Bot) 25 0.474520D+00 -0.323746 -0.745452 Vib (Bot) 26 0.449537D+00 -0.347235 -0.799538 Vib (Bot) 27 0.439366D+00 -0.357174 -0.822423 Vib (Bot) 28 0.432609D+00 -0.363904 -0.837920 Vib (Bot) 29 0.403945D+00 -0.393678 -0.906478 Vib (Bot) 30 0.389937D+00 -0.409006 -0.941770 Vib (Bot) 31 0.366611D+00 -0.435794 -1.003453 Vib (Bot) 32 0.340509D+00 -0.467872 -1.077315 Vib (Bot) 33 0.312003D+00 -0.505841 -1.164743 Vib (Bot) 34 0.297213D+00 -0.526932 -1.213306 Vib (Bot) 35 0.295353D+00 -0.529658 -1.219583 Vib (Bot) 36 0.279350D+00 -0.553852 -1.275290 Vib (Bot) 37 0.273304D+00 -0.563355 -1.297172 Vib (Bot) 38 0.269486D+00 -0.569463 -1.311238 Vib (Bot) 39 0.261081D+00 -0.583225 -1.342926 Vib (Bot) 40 0.258061D+00 -0.588277 -1.354558 Vib (Bot) 41 0.251003D+00 -0.600321 -1.382290 Vib (V=0) 0.176098D+12 11.245753 25.894304 Vib (V=0) 1 0.170418D+02 1.231516 2.835670 Vib (V=0) 2 0.162220D+02 1.210104 2.786367 Vib (V=0) 3 0.786408D+01 0.895648 2.062305 Vib (V=0) 4 0.739350D+01 0.868850 2.000601 Vib (V=0) 5 0.520318D+01 0.716269 1.649271 Vib (V=0) 6 0.486835D+01 0.687382 1.582756 Vib (V=0) 7 0.394118D+01 0.595626 1.371479 Vib (V=0) 8 0.311422D+01 0.493349 1.135977 Vib (V=0) 9 0.280192D+01 0.447456 1.030306 Vib (V=0) 10 0.254922D+01 0.406407 0.935786 Vib (V=0) 11 0.216703D+01 0.335865 0.773358 Vib (V=0) 12 0.204815D+01 0.311363 0.716939 Vib (V=0) 13 0.186331D+01 0.270285 0.622354 Vib (V=0) 14 0.182700D+01 0.261738 0.602675 Vib (V=0) 15 0.172964D+01 0.237956 0.547914 Vib (V=0) 16 0.166522D+01 0.221472 0.509958 Vib (V=0) 17 0.149869D+01 0.175710 0.404588 Vib (V=0) 18 0.143580D+01 0.157094 0.361723 Vib (V=0) 19 0.135649D+01 0.132418 0.304904 Vib (V=0) 20 0.133704D+01 0.126144 0.290458 Vib (V=0) 21 0.132053D+01 0.120747 0.278030 Vib (V=0) 22 0.128626D+01 0.109327 0.251735 Vib (V=0) 23 0.123280D+01 0.090893 0.209289 Vib (V=0) 24 0.121109D+01 0.083177 0.191522 Vib (V=0) 25 0.118933D+01 0.075301 0.173386 Vib (V=0) 26 0.117237D+01 0.069065 0.159028 Vib (V=0) 27 0.116561D+01 0.066555 0.153248 Vib (V=0) 28 0.116117D+01 0.064897 0.149431 Vib (V=0) 29 0.114278D+01 0.057964 0.133467 Vib (V=0) 30 0.113407D+01 0.054642 0.125817 Vib (V=0) 31 0.112000D+01 0.049219 0.113332 Vib (V=0) 32 0.110493D+01 0.043337 0.099786 Vib (V=0) 33 0.108936D+01 0.037172 0.085591 Vib (V=0) 34 0.108167D+01 0.034093 0.078503 Vib (V=0) 35 0.108072D+01 0.033712 0.077626 Vib (V=0) 36 0.107274D+01 0.030496 0.070220 Vib (V=0) 37 0.106982D+01 0.029311 0.067490 Vib (V=0) 38 0.106800D+01 0.028571 0.065787 Vib (V=0) 39 0.106406D+01 0.026966 0.062091 Vib (V=0) 40 0.106267D+01 0.026398 0.060783 Vib (V=0) 41 0.105947D+01 0.025087 0.057765 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.339627D+09 8.531002 19.643358 Rotational 0.264131D+08 7.421820 17.089372 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000602 -0.000000128 -0.000000321 2 9 0.000000054 0.000001386 -0.000000061 3 9 0.000000681 0.000000065 0.000000348 4 8 -0.000000405 0.000000121 -0.000000228 5 1 -0.000000450 0.000000391 -0.000000269 6 7 -0.000000272 0.000000041 -0.000000150 7 7 0.000000240 -0.000000085 0.000000134 8 7 -0.000000039 -0.000000182 -0.000000008 9 7 -0.000000003 -0.000000199 0.000000040 10 7 0.000000247 -0.000000709 0.000000176 11 6 0.000000083 0.000000039 0.000000040 12 6 -0.000000338 -0.000000093 -0.000000174 13 6 0.000000021 -0.000000293 0.000000024 14 6 -0.000000046 0.000000041 -0.000000025 15 6 0.000000187 0.000000460 0.000000074 16 6 -0.000000002 0.000000749 -0.000000065 17 6 0.000000206 0.000001043 0.000000033 18 6 0.000000580 0.000001069 0.000000234 19 6 0.000000768 0.000000740 0.000000382 20 6 0.000000565 0.000000465 0.000000284 21 6 0.000000069 -0.000000024 0.000000048 22 6 -0.000000137 -0.000000101 -0.000000073 23 6 -0.000000594 -0.000000227 -0.000000298 24 6 -0.000000248 -0.000000253 -0.000000111 25 6 -0.000000142 -0.000000364 -0.000000065 26 6 -0.000000393 -0.000000482 -0.000000196 27 6 -0.000000289 -0.000000615 -0.000000126 28 6 0.000000067 -0.000000553 0.000000038 29 6 0.000000310 -0.000000390 0.000000165 30 6 0.000000208 -0.000000339 0.000000130 31 6 0.000000144 -0.000000611 0.000000187 32 1 0.000000233 0.000000131 0.000000117 33 1 -0.000000592 -0.000000136 -0.000000309 34 1 -0.000000270 0.000000761 -0.000000197 35 1 0.000000717 0.000001345 0.000000292 36 1 0.000000352 -0.000000040 0.000000190 37 1 -0.000000831 -0.000000297 -0.000000431 38 1 -0.000000670 -0.000000530 -0.000000322 39 1 -0.000000491 -0.000000685 -0.000000211 40 1 0.000000581 -0.000000374 0.000000345 41 1 0.000000398 -0.000000218 0.000000234 42 1 0.000000280 -0.000000390 0.000000179 43 1 -0.000000175 -0.000000531 -0.000000056 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001386 RMS 0.000000402 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000060 RMS 0.000000007 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00051 0.00274 0.00411 0.00580 0.00659 Eigenvalues --- 0.00859 0.01127 0.01285 0.01521 0.01548 Eigenvalues --- 0.01660 0.01700 0.01728 0.01827 0.01871 Eigenvalues --- 0.02078 0.02146 0.02277 0.02331 0.02343 Eigenvalues --- 0.02432 0.02597 0.02631 0.02704 0.02747 Eigenvalues --- 0.02800 0.02839 0.03113 0.03342 0.03567 Eigenvalues --- 0.03732 0.04257 0.04356 0.04796 0.05497 Eigenvalues --- 0.05788 0.05838 0.06345 0.06601 0.07307 Eigenvalues --- 0.07455 0.08028 0.08149 0.09908 0.10355 Eigenvalues --- 0.10875 0.11038 0.11449 0.11478 0.11845 Eigenvalues --- 0.11852 0.11970 0.12056 0.12129 0.12875 Eigenvalues --- 0.13716 0.14672 0.15387 0.15516 0.16346 Eigenvalues --- 0.16997 0.17514 0.17676 0.18023 0.18991 Eigenvalues --- 0.19340 0.19613 0.20188 0.21013 0.21875 Eigenvalues --- 0.21965 0.22822 0.23953 0.24758 0.26093 Eigenvalues --- 0.27094 0.28209 0.28514 0.29010 0.29795 Eigenvalues --- 0.31248 0.31727 0.32539 0.34892 0.34983 Eigenvalues --- 0.35040 0.35621 0.35987 0.36632 0.36874 Eigenvalues --- 0.36899 0.36927 0.37192 0.37332 0.37423 Eigenvalues --- 0.37483 0.37837 0.38047 0.38474 0.38649 Eigenvalues --- 0.39032 0.39689 0.40910 0.42041 0.43414 Eigenvalues --- 0.43428 0.43566 0.44980 0.46250 0.46462 Eigenvalues --- 0.47588 0.47670 0.48161 0.48469 0.51752 Eigenvalues --- 0.52455 0.52609 0.52828 0.53503 0.53699 Eigenvalues --- 0.58020 0.62548 1.26013 Angle between quadratic step and forces= 83.66 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000611 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35873 -0.00000 0.00000 0.00000 0.00000 3.35873 R2 3.18053 0.00000 0.00000 0.00000 0.00000 3.18053 R3 2.55283 -0.00000 0.00000 -0.00000 -0.00000 2.55283 R4 2.60157 -0.00000 0.00000 -0.00000 -0.00000 2.60157 R5 1.82761 -0.00000 0.00000 0.00000 0.00000 1.82761 R6 2.66579 0.00000 0.00000 -0.00000 -0.00000 2.66579 R7 2.56887 0.00000 0.00000 0.00000 0.00000 2.56887 R8 2.49573 0.00000 0.00000 0.00000 0.00000 2.49573 R9 2.55401 0.00000 0.00000 0.00000 0.00000 2.55401 R10 2.49502 0.00000 0.00000 0.00000 0.00000 2.49502 R11 2.54382 -0.00000 0.00000 -0.00000 -0.00000 2.54382 R12 2.71912 0.00000 0.00000 0.00000 0.00000 2.71912 R13 2.53811 0.00000 0.00000 0.00000 0.00000 2.53811 R14 2.52570 -0.00000 0.00000 -0.00000 -0.00000 2.52570 R15 2.19766 -0.00000 0.00000 -0.00000 -0.00000 2.19766 R16 2.04383 -0.00000 0.00000 0.00000 0.00000 2.04383 R17 2.04018 -0.00000 0.00000 -0.00000 -0.00000 2.04018 R18 2.92954 0.00000 0.00000 0.00000 0.00000 2.92954 R19 2.05532 0.00000 0.00000 0.00000 0.00000 2.05532 R20 2.06432 -0.00000 0.00000 0.00000 0.00000 2.06432 R21 2.94746 0.00000 0.00000 0.00000 0.00000 2.94746 R22 2.79071 0.00000 0.00000 0.00000 0.00000 2.79071 R23 2.64003 0.00000 0.00000 0.00000 0.00000 2.64003 R24 2.63683 -0.00000 0.00000 0.00000 0.00000 2.63683 R25 2.62386 -0.00000 0.00000 -0.00000 -0.00000 2.62386 R26 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 R27 2.64112 0.00000 0.00000 0.00000 0.00000 2.64112 R28 2.61929 0.00000 0.00000 0.00000 0.00000 2.61929 R29 2.06126 0.00000 0.00000 0.00000 0.00000 2.06126 R30 2.58920 -0.00000 0.00000 -0.00000 -0.00000 2.58920 R31 2.60899 0.00000 0.00000 -0.00000 -0.00000 2.60899 R32 2.04987 0.00000 0.00000 0.00000 0.00000 2.04987 R33 2.65841 -0.00000 0.00000 -0.00000 -0.00000 2.65841 R34 2.04530 -0.00000 0.00000 0.00000 0.00000 2.04530 R35 2.77629 -0.00000 0.00000 -0.00000 -0.00000 2.77629 R36 2.64939 -0.00000 0.00000 -0.00000 -0.00000 2.64939 R37 2.65121 -0.00000 0.00000 -0.00000 -0.00000 2.65121 R38 2.62068 0.00000 0.00000 0.00000 0.00000 2.62068 R39 2.05006 -0.00000 0.00000 0.00000 0.00000 2.05006 R40 2.64897 0.00000 0.00000 0.00000 0.00000 2.64897 R41 2.05000 0.00000 0.00000 0.00000 0.00000 2.05000 R42 2.65072 0.00000 0.00000 0.00000 0.00000 2.65072 R43 2.70192 0.00000 0.00000 0.00000 0.00000 2.70192 R44 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R45 2.05035 0.00000 0.00000 0.00000 0.00000 2.05035 R46 2.04959 -0.00000 0.00000 0.00000 0.00000 2.04959 A1 1.55080 -0.00000 0.00000 -0.00000 -0.00000 1.55080 A2 1.90320 -0.00000 0.00000 -0.00000 -0.00000 1.90320 A3 1.78726 0.00000 0.00000 -0.00000 -0.00000 1.78726 A4 1.78478 -0.00000 0.00000 -0.00000 -0.00000 1.78478 A5 1.91698 0.00000 0.00000 0.00000 0.00000 1.91698 A6 2.11075 0.00000 0.00000 -0.00000 -0.00000 2.11075 A7 2.24775 -0.00000 0.00000 -0.00000 -0.00000 2.24775 A8 1.95535 0.00000 0.00000 -0.00000 -0.00000 1.95535 A9 2.01088 -0.00000 0.00000 0.00000 0.00000 2.01088 A10 2.15098 -0.00000 0.00000 -0.00000 -0.00000 2.15098 A11 2.12129 0.00000 0.00000 -0.00000 -0.00000 2.12129 A12 1.92477 0.00000 0.00000 0.00000 0.00000 1.92477 A13 2.21993 0.00000 0.00000 0.00000 0.00000 2.21993 A14 2.13849 -0.00000 0.00000 -0.00000 -0.00000 2.13849 A15 1.92907 -0.00000 0.00000 -0.00000 -0.00000 1.92907 A16 1.88116 0.00000 0.00000 -0.00000 -0.00000 1.88116 A17 1.91692 0.00000 0.00000 0.00000 0.00000 1.91692 A18 1.92908 -0.00000 0.00000 -0.00000 -0.00000 1.92908 A19 1.89016 -0.00000 0.00000 -0.00000 -0.00000 1.89016 A20 1.91764 0.00000 0.00000 0.00000 0.00000 1.91764 A21 1.82790 0.00000 0.00000 0.00000 0.00000 1.82790 A22 1.95650 0.00000 0.00000 0.00000 0.00000 1.95650 A23 1.95929 -0.00000 0.00000 0.00000 0.00000 1.95929 A24 1.90630 -0.00000 0.00000 -0.00000 -0.00000 1.90630 A25 1.93714 0.00000 0.00000 -0.00000 -0.00000 1.93714 A26 1.87694 -0.00000 0.00000 0.00000 0.00000 1.87694 A27 2.08499 -0.00000 0.00000 -0.00000 -0.00000 2.08499 A28 2.12853 -0.00000 0.00000 -0.00000 -0.00000 2.12853 A29 2.06500 0.00000 0.00000 0.00000 0.00000 2.06500 A30 2.07149 -0.00000 0.00000 0.00000 0.00000 2.07149 A31 2.13414 -0.00000 0.00000 -0.00000 -0.00000 2.13414 A32 2.07596 0.00000 0.00000 0.00000 0.00000 2.07596 A33 2.06494 0.00000 0.00000 0.00000 0.00000 2.06494 A34 2.09041 0.00000 0.00000 0.00000 0.00000 2.09041 A35 2.12709 -0.00000 0.00000 -0.00000 -0.00000 2.12709 A36 2.07953 0.00000 0.00000 0.00000 0.00000 2.07953 A37 2.06071 -0.00000 0.00000 -0.00000 -0.00000 2.06071 A38 2.14219 -0.00000 0.00000 -0.00000 -0.00000 2.14219 A39 2.07209 0.00000 0.00000 0.00000 0.00000 2.07209 A40 2.04643 -0.00000 0.00000 0.00000 0.00000 2.04643 A41 2.08810 0.00000 0.00000 0.00000 0.00000 2.08810 A42 2.14759 -0.00000 0.00000 -0.00000 -0.00000 2.14759 A43 2.22075 -0.00000 0.00000 -0.00000 -0.00000 2.22075 A44 2.04748 0.00000 0.00000 0.00000 0.00000 2.04748 A45 2.01492 0.00000 0.00000 0.00000 0.00000 2.01492 A46 1.96844 -0.00000 0.00000 0.00000 0.00000 1.96844 A47 2.19497 -0.00000 0.00000 -0.00000 -0.00000 2.19497 A48 2.11830 0.00000 0.00000 0.00000 0.00000 2.11830 A49 1.95238 0.00000 0.00000 -0.00000 -0.00000 1.95238 A50 2.10108 -0.00000 0.00000 0.00000 0.00000 2.10108 A51 2.22966 -0.00000 0.00000 -0.00000 -0.00000 2.22966 A52 1.99774 -0.00000 0.00000 0.00000 0.00000 1.99774 A53 2.09983 0.00000 0.00000 0.00000 0.00000 2.09983 A54 2.18556 -0.00000 0.00000 -0.00000 -0.00000 2.18556 A55 2.12115 -0.00000 0.00000 -0.00000 -0.00000 2.12115 A56 2.07874 0.00000 0.00000 0.00000 0.00000 2.07874 A57 2.08330 0.00000 0.00000 0.00000 0.00000 2.08330 A58 2.10356 0.00000 0.00000 -0.00000 -0.00000 2.10356 A59 2.10887 -0.00000 0.00000 -0.00000 -0.00000 2.10887 A60 2.07072 -0.00000 0.00000 0.00000 0.00000 2.07072 A61 2.08761 -0.00000 0.00000 -0.00000 -0.00000 2.08761 A62 2.10118 0.00000 0.00000 0.00000 0.00000 2.10118 A63 2.09439 -0.00000 0.00000 -0.00000 -0.00000 2.09439 A64 2.10053 -0.00000 0.00000 0.00000 0.00000 2.10053 A65 2.09077 0.00000 0.00000 -0.00000 -0.00000 2.09077 A66 2.09189 0.00000 0.00000 -0.00000 -0.00000 2.09189 A67 2.08661 -0.00000 0.00000 -0.00000 -0.00000 2.08661 A68 2.09390 -0.00000 0.00000 -0.00000 -0.00000 2.09390 A69 2.10267 0.00000 0.00000 0.00000 0.00000 2.10267 A70 2.10476 0.00000 0.00000 -0.00000 -0.00000 2.10476 A71 2.07952 0.00000 0.00000 0.00000 0.00000 2.07952 A72 2.09890 -0.00000 0.00000 0.00000 0.00000 2.09890 A73 3.14197 -0.00000 0.00000 -0.00000 -0.00000 3.14197 A74 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D1 -0.00831 -0.00000 0.00000 -0.00000 -0.00000 -0.00831 D2 3.07521 -0.00000 0.00000 -0.00000 -0.00000 3.07521 D3 0.00164 0.00000 0.00000 -0.00000 -0.00000 0.00164 D4 3.13114 0.00000 0.00000 -0.00000 -0.00000 3.13114 D5 -2.88352 0.00000 0.00000 -0.00000 -0.00000 -2.88352 D6 -0.81868 -0.00000 0.00000 -0.00000 -0.00000 -0.81868 D7 1.29623 -0.00000 0.00000 -0.00000 -0.00000 1.29623 D8 0.00328 0.00000 0.00000 0.00000 0.00000 0.00328 D9 3.13548 0.00000 0.00000 0.00000 0.00000 3.13548 D10 -0.01064 -0.00000 0.00000 -0.00000 -0.00000 -0.01064 D11 3.13067 -0.00000 0.00000 -0.00000 -0.00000 3.13067 D12 -0.01163 0.00000 0.00000 0.00000 0.00000 -0.01163 D13 -3.03134 0.00000 0.00000 0.00000 0.00000 -3.03134 D14 0.00516 -0.00000 0.00000 -0.00000 -0.00000 0.00516 D15 -3.12722 -0.00000 0.00000 -0.00000 -0.00000 -3.12722 D16 0.01477 -0.00000 0.00000 -0.00000 -0.00000 0.01477 D17 -3.12656 0.00000 0.00000 0.00000 0.00000 -3.12656 D18 3.02217 -0.00000 0.00000 -0.00000 -0.00000 3.02217 D19 -0.11916 -0.00000 0.00000 -0.00000 -0.00000 -0.11916 D20 1.75530 -0.00000 0.00000 0.00000 0.00000 1.75530 D21 -0.35455 0.00000 0.00000 0.00000 0.00000 -0.35455 D22 -2.44337 -0.00000 0.00000 0.00000 0.00000 -2.44337 D23 -1.23904 0.00000 0.00000 0.00000 0.00000 -1.23904 D24 2.93430 0.00000 0.00000 0.00000 0.00000 2.93430 D25 0.84548 -0.00000 0.00000 0.00000 0.00000 0.84548 D26 0.01290 0.00000 0.00000 0.00000 0.00000 0.01290 D27 -3.07351 0.00000 0.00000 0.00000 0.00000 -3.07351 D28 -0.01183 0.00000 0.00000 -0.00000 -0.00000 -0.01183 D29 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D30 1.20680 0.00000 0.00000 0.00000 0.00000 1.20680 D31 -0.89181 -0.00000 0.00000 0.00000 0.00000 -0.89181 D32 -2.95829 0.00000 0.00000 0.00000 0.00000 -2.95829 D33 -2.99529 0.00000 0.00000 0.00000 0.00000 -2.99529 D34 1.18928 -0.00000 0.00000 0.00000 0.00000 1.18928 D35 -0.87720 0.00000 0.00000 0.00000 0.00000 -0.87720 D36 -0.89380 -0.00000 0.00000 0.00000 0.00000 -0.89380 D37 -2.99241 -0.00000 0.00000 0.00000 0.00000 -2.99241 D38 1.22429 0.00000 0.00000 0.00000 0.00000 1.22429 D39 -0.08529 0.00000 0.00000 -0.00000 -0.00000 -0.08529 D40 -3.12152 0.00000 0.00000 -0.00000 -0.00000 -3.12152 D41 1.93247 0.00000 0.00000 -0.00000 -0.00000 1.93247 D42 -1.10376 0.00000 0.00000 -0.00000 -0.00000 -1.10376 D43 -2.24699 -0.00000 0.00000 -0.00000 -0.00000 -2.24699 D44 0.99997 0.00000 0.00000 -0.00000 -0.00000 0.99997 D45 0.14702 0.00000 0.00000 0.00000 0.00000 0.14703 D46 -3.00471 0.00000 0.00000 0.00000 0.00000 -3.00471 D47 -1.89201 -0.00000 0.00000 0.00000 0.00000 -1.89201 D48 1.23944 -0.00000 0.00000 0.00000 0.00000 1.23944 D49 2.30702 0.00000 0.00000 0.00000 0.00000 2.30703 D50 -0.84471 0.00000 0.00000 0.00000 0.00000 -0.84471 D51 -3.06618 0.00000 0.00000 0.00000 0.00000 -3.06618 D52 0.01405 0.00000 0.00000 0.00000 0.00000 0.01405 D53 -0.02612 -0.00000 0.00000 -0.00000 -0.00000 -0.02612 D54 3.05411 -0.00000 0.00000 0.00000 0.00000 3.05411 D55 0.01655 0.00000 0.00000 -0.00000 -0.00000 0.01655 D56 3.10825 -0.00000 0.00000 -0.00000 -0.00000 3.10825 D57 -3.02084 0.00000 0.00000 0.00000 0.00000 -3.02084 D58 0.07086 0.00000 0.00000 0.00000 0.00000 0.07086 D59 3.13608 0.00000 0.00000 0.00000 0.00000 3.13608 D60 -0.04703 0.00000 0.00000 0.00000 0.00000 -0.04703 D61 0.05377 0.00000 0.00000 -0.00000 -0.00000 0.05377 D62 -3.12934 0.00000 0.00000 -0.00000 -0.00000 -3.12934 D63 -3.10515 -0.00000 0.00000 -0.00000 -0.00000 -3.10515 D64 0.07726 0.00000 0.00000 -0.00000 -0.00000 0.07726 D65 0.07855 -0.00000 0.00000 -0.00000 -0.00000 0.07855 D66 -3.02222 0.00000 0.00000 -0.00000 -0.00000 -3.02222 D67 -0.03451 -0.00000 0.00000 0.00000 0.00000 -0.03451 D68 3.06426 -0.00000 0.00000 0.00000 0.00000 3.06426 D69 3.05066 -0.00000 0.00000 -0.00000 -0.00000 3.05066 D70 -0.03990 0.00000 0.00000 0.00000 0.00000 -0.03990 D71 0.06093 0.00000 0.00000 0.00000 0.00000 0.06093 D72 3.13981 0.00000 0.00000 -0.00000 -0.00000 3.13981 D73 -3.07068 0.00000 0.00000 0.00000 0.00000 -3.07068 D74 0.00820 0.00000 0.00000 -0.00000 -0.00000 0.00820 D75 0.00539 -0.00000 0.00000 0.00000 0.00000 0.00539 D76 3.13525 -0.00000 0.00000 -0.00000 -0.00000 3.13525 D77 -3.12301 -0.00000 0.00000 0.00000 0.00000 -3.12301 D78 0.00685 0.00000 0.00000 0.00000 0.00000 0.00685 D79 -3.01528 0.00000 0.00000 0.00001 0.00001 -3.01527 D80 0.12360 0.00000 0.00000 0.00001 0.00001 0.12361 D81 0.13869 0.00000 0.00000 0.00001 0.00001 0.13870 D82 -3.00562 0.00000 0.00000 0.00001 0.00001 -3.00561 D83 -3.14093 0.00000 0.00000 0.00000 0.00000 -3.14093 D84 0.01085 0.00000 0.00000 0.00000 0.00000 0.01085 D85 0.00338 -0.00000 0.00000 0.00000 0.00000 0.00338 D86 -3.12802 0.00000 0.00000 0.00000 0.00000 -3.12802 D87 3.14107 -0.00000 0.00000 -0.00000 -0.00000 3.14107 D88 0.00119 -0.00000 0.00000 0.00000 0.00000 0.00119 D89 -0.00318 -0.00000 0.00000 -0.00000 -0.00000 -0.00318 D90 3.14012 0.00000 0.00000 -0.00000 -0.00000 3.14012 D91 -0.00137 0.00000 0.00000 -0.00000 -0.00000 -0.00137 D92 -3.13952 0.00000 0.00000 0.00000 0.00000 -3.13952 D93 3.13025 0.00000 0.00000 -0.00000 -0.00000 3.13025 D94 -0.00790 -0.00000 0.00000 -0.00000 -0.00000 -0.00790 D95 -0.00089 -0.00000 0.00000 -0.00000 -0.00000 -0.00089 D96 -3.14085 -0.00000 0.00000 -0.00000 -0.00000 -3.14085 D97 3.13728 -0.00000 0.00000 -0.00000 -0.00000 3.13728 D98 -0.00268 -0.00000 0.00000 -0.00000 -0.00000 -0.00268 D99 0.00110 -0.00000 0.00000 0.00000 0.00000 0.00110 D100 3.14139 0.00000 0.00000 -0.00000 -0.00000 3.14139 D101 3.14105 0.00000 0.00000 0.00000 0.00000 3.14105 D102 -0.00184 0.00000 0.00000 -0.00000 -0.00000 -0.00184 D103 0.00095 0.00000 0.00000 0.00000 0.00000 0.00095 D104 3.14082 0.00000 0.00000 -0.00000 -0.00000 3.14082 D105 -3.13933 0.00000 0.00000 0.00000 0.00000 -3.13933 D106 0.00054 -0.00000 0.00000 0.00000 0.00000 0.00054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000037 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-1.212737D-13 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,22) 1.7774 -DE/DX = 0.0 ! ! R2 R(1,23) 1.6831 -DE/DX = 0.0 ! ! R3 R(2,17) 1.3509 -DE/DX = 0.0 ! ! R4 R(3,20) 1.3767 -DE/DX = 0.0 ! ! R5 R(4,5) 0.9671 -DE/DX = 0.0 ! ! R6 R(4,14) 1.4107 -DE/DX = 0.0 ! ! R7 R(6,11) 1.3594 -DE/DX = 0.0 ! ! R8 R(6,12) 1.3207 -DE/DX = 0.0 ! ! R9 R(7,8) 1.3515 -DE/DX = 0.0 ! ! R10 R(7,11) 1.3203 -DE/DX = 0.0 ! ! R11 R(8,12) 1.3461 -DE/DX = 0.0 ! ! R12 R(8,13) 1.4389 -DE/DX = 0.0 ! ! R13 R(9,22) 1.3431 -DE/DX = 0.0 ! ! R14 R(9,24) 1.3365 -DE/DX = 0.0 ! ! R15 R(10,31) 1.1629 -DE/DX = 0.0 ! ! R16 R(11,32) 1.0815 -DE/DX = 0.0 ! ! R17 R(12,33) 1.0796 -DE/DX = 0.0 ! ! R18 R(13,14) 1.5502 -DE/DX = 0.0 ! ! R19 R(13,42) 1.0876 -DE/DX = 0.0 ! ! R20 R(13,43) 1.0924 -DE/DX = 0.0 ! ! R21 R(14,15) 1.5597 -DE/DX = 0.0 ! ! R22 R(14,21) 1.4768 -DE/DX = 0.0 ! ! R23 R(15,16) 1.397 -DE/DX = 0.0 ! ! R24 R(15,20) 1.3954 -DE/DX = 0.0 ! ! R25 R(16,17) 1.3885 -DE/DX = 0.0 ! ! R26 R(16,34) 1.0836 -DE/DX = 0.0 ! ! R27 R(17,18) 1.3976 -DE/DX = 0.0 ! ! R28 R(18,19) 1.3861 -DE/DX = 0.0 ! ! R29 R(18,35) 1.0908 -DE/DX = 0.0 ! ! R30 R(19,20) 1.3701 -DE/DX = 0.0 ! ! R31 R(21,22) 1.3806 -DE/DX = 0.0 ! ! R32 R(21,36) 1.0847 -DE/DX = 0.0 ! ! R33 R(23,24) 1.4068 -DE/DX = 0.0 ! ! R34 R(23,37) 1.0823 -DE/DX = 0.0 ! ! R35 R(24,25) 1.4691 -DE/DX = 0.0 ! ! R36 R(25,26) 1.402 -DE/DX = 0.0 ! ! R37 R(25,30) 1.403 -DE/DX = 0.0 ! ! R38 R(26,27) 1.3868 -DE/DX = 0.0 ! ! R39 R(26,38) 1.0848 -DE/DX = 0.0 ! ! R40 R(27,28) 1.4018 -DE/DX = 0.0 ! ! R41 R(27,39) 1.0848 -DE/DX = 0.0 ! ! R42 R(28,29) 1.4027 -DE/DX = 0.0 ! ! R43 R(28,31) 1.4298 -DE/DX = 0.0 ! ! R44 R(29,30) 1.3856 -DE/DX = 0.0 ! ! R45 R(29,40) 1.085 -DE/DX = 0.0 ! ! R46 R(30,41) 1.0846 -DE/DX = 0.0 ! ! A1 A(22,1,23) 88.854 -DE/DX = 0.0 ! ! A2 A(5,4,14) 109.0454 -DE/DX = 0.0 ! ! A3 A(11,6,12) 102.4024 -DE/DX = 0.0 ! ! A4 A(8,7,11) 102.2606 -DE/DX = 0.0 ! ! A5 A(7,8,12) 109.8351 -DE/DX = 0.0 ! ! A6 A(7,8,13) 120.9372 -DE/DX = 0.0 ! ! A7 A(12,8,13) 128.7864 -DE/DX = 0.0 ! ! A8 A(22,9,24) 112.0331 -DE/DX = 0.0 ! ! A9 A(6,11,7) 115.2147 -DE/DX = 0.0 ! ! A10 A(6,11,32) 123.2423 -DE/DX = 0.0 ! ! A11 A(7,11,32) 121.5407 -DE/DX = 0.0 ! ! A12 A(6,12,8) 110.2811 -DE/DX = 0.0 ! ! A13 A(6,12,33) 127.1924 -DE/DX = 0.0 ! ! A14 A(8,12,33) 122.5265 -DE/DX = 0.0 ! ! A15 A(8,13,14) 110.5275 -DE/DX = 0.0 ! ! A16 A(8,13,42) 107.7827 -DE/DX = 0.0 ! ! A17 A(8,13,43) 109.8313 -DE/DX = 0.0 ! ! A18 A(14,13,42) 110.5282 -DE/DX = 0.0 ! ! A19 A(14,13,43) 108.2984 -DE/DX = 0.0 ! ! A20 A(42,13,43) 109.8726 -DE/DX = 0.0 ! ! A21 A(4,14,13) 104.731 -DE/DX = 0.0 ! ! A22 A(4,14,15) 112.0994 -DE/DX = 0.0 ! ! A23 A(4,14,21) 112.259 -DE/DX = 0.0 ! ! A24 A(13,14,15) 109.2228 -DE/DX = 0.0 ! ! A25 A(13,14,21) 110.9897 -DE/DX = 0.0 ! ! A26 A(15,14,21) 107.5406 -DE/DX = 0.0 ! ! A27 A(14,15,16) 119.4612 -DE/DX = 0.0 ! ! A28 A(14,15,20) 121.956 -DE/DX = 0.0 ! ! A29 A(16,15,20) 118.3159 -DE/DX = 0.0 ! ! A30 A(15,16,17) 118.6875 -DE/DX = 0.0 ! ! A31 A(15,16,34) 122.2772 -DE/DX = 0.0 ! ! A32 A(17,16,34) 118.9439 -DE/DX = 0.0 ! ! A33 A(2,17,16) 118.3126 -DE/DX = 0.0 ! ! A34 A(2,17,18) 119.7716 -DE/DX = 0.0 ! ! A35 A(16,17,18) 121.8733 -DE/DX = 0.0 ! ! A36 A(17,18,19) 119.1481 -DE/DX = 0.0 ! ! A37 A(17,18,35) 118.0699 -DE/DX = 0.0 ! ! A38 A(19,18,35) 122.7383 -DE/DX = 0.0 ! ! A39 A(18,19,20) 118.722 -DE/DX = 0.0 ! ! A40 A(3,20,15) 117.2517 -DE/DX = 0.0 ! ! A41 A(3,20,19) 119.6392 -DE/DX = 0.0 ! ! A42 A(15,20,19) 123.0479 -DE/DX = 0.0 ! ! A43 A(14,21,22) 127.2393 -DE/DX = 0.0 ! ! A44 A(14,21,36) 117.3118 -DE/DX = 0.0 ! ! A45 A(22,21,36) 115.4466 -DE/DX = 0.0 ! ! A46 A(1,22,9) 112.7832 -DE/DX = 0.0 ! ! A47 A(1,22,21) 125.7623 -DE/DX = 0.0 ! ! A48 A(9,22,21) 121.3699 -DE/DX = 0.0 ! ! A49 A(1,23,24) 111.8629 -DE/DX = 0.0 ! ! A50 A(1,23,37) 120.3829 -DE/DX = 0.0 ! ! A51 A(24,23,37) 127.7499 -DE/DX = 0.0 ! ! A52 A(9,24,23) 114.4621 -DE/DX = 0.0 ! ! A53 A(9,24,25) 120.3114 -DE/DX = 0.0 ! ! A54 A(23,24,25) 125.2231 -DE/DX = 0.0 ! ! A55 A(24,25,26) 121.5328 -DE/DX = 0.0 ! ! A56 A(24,25,30) 119.1029 -DE/DX = 0.0 ! ! A57 A(26,25,30) 119.3641 -DE/DX = 0.0 ! ! A58 A(25,26,27) 120.5249 -DE/DX = 0.0 ! ! A59 A(25,26,38) 120.8291 -DE/DX = 0.0 ! ! A60 A(27,26,38) 118.6435 -DE/DX = 0.0 ! ! A61 A(26,27,28) 119.6112 -DE/DX = 0.0 ! ! A62 A(26,27,39) 120.3889 -DE/DX = 0.0 ! ! A63 A(28,27,39) 119.9996 -DE/DX = 0.0 ! ! A64 A(27,28,29) 120.3513 -DE/DX = 0.0 ! ! A65 A(27,28,31) 119.7922 -DE/DX = 0.0 ! ! A66 A(29,28,31) 119.8565 -DE/DX = 0.0 ! ! A67 A(28,29,30) 119.5542 -DE/DX = 0.0 ! ! A68 A(28,29,40) 119.9715 -DE/DX = 0.0 ! ! A69 A(30,29,40) 120.4742 -DE/DX = 0.0 ! ! A70 A(25,30,29) 120.594 -DE/DX = 0.0 ! ! A71 A(25,30,41) 119.148 -DE/DX = 0.0 ! ! A72 A(29,30,41) 120.2579 -DE/DX = 0.0 ! ! A73 L(10,31,28,39,-1) 180.0214 -DE/DX = 0.0 ! ! A74 L(10,31,28,39,-2) 179.9989 -DE/DX = 0.0 ! ! D1 D(23,1,22,9) -0.4762 -DE/DX = 0.0 ! ! D2 D(23,1,22,21) 176.1965 -DE/DX = 0.0 ! ! D3 D(22,1,23,24) 0.0941 -DE/DX = 0.0 ! ! D4 D(22,1,23,37) 179.4012 -DE/DX = 0.0 ! ! D5 D(5,4,14,13) -165.2133 -DE/DX = 0.0 ! ! D6 D(5,4,14,15) -46.907 -DE/DX = 0.0 ! ! D7 D(5,4,14,21) 74.2687 -DE/DX = 0.0 ! ! D8 D(12,6,11,7) 0.188 -DE/DX = 0.0 ! ! D9 D(12,6,11,32) 179.65 -DE/DX = 0.0 ! ! D10 D(11,6,12,8) -0.6094 -DE/DX = 0.0 ! ! D11 D(11,6,12,33) 179.3745 -DE/DX = 0.0 ! ! D12 D(11,7,8,12) -0.6666 -DE/DX = 0.0 ! ! D13 D(11,7,8,13) -173.683 -DE/DX = 0.0 ! ! D14 D(8,7,11,6) 0.2955 -DE/DX = 0.0 ! ! D15 D(8,7,11,32) -179.1766 -DE/DX = 0.0 ! ! D16 D(7,8,12,6) 0.846 -DE/DX = 0.0 ! ! D17 D(7,8,12,33) -179.1387 -DE/DX = 0.0 ! ! D18 D(13,8,12,6) 173.1573 -DE/DX = 0.0 ! ! D19 D(13,8,12,33) -6.8274 -DE/DX = 0.0 ! ! D20 D(7,8,13,14) 100.5711 -DE/DX = 0.0 ! ! D21 D(7,8,13,42) -20.3145 -DE/DX = 0.0 ! ! D22 D(7,8,13,43) -139.9947 -DE/DX = 0.0 ! ! D23 D(12,8,13,14) -70.9916 -DE/DX = 0.0 ! ! D24 D(12,8,13,42) 168.1229 -DE/DX = 0.0 ! ! D25 D(12,8,13,43) 48.4426 -DE/DX = 0.0 ! ! D26 D(24,9,22,1) 0.7389 -DE/DX = 0.0 ! ! D27 D(24,9,22,21) -176.0991 -DE/DX = 0.0 ! ! D28 D(22,9,24,23) -0.678 -DE/DX = 0.0 ! ! D29 D(22,9,24,25) 179.9583 -DE/DX = 0.0 ! ! D30 D(8,13,14,4) 69.1448 -DE/DX = 0.0 ! ! D31 D(8,13,14,15) -51.0968 -DE/DX = 0.0 ! ! D32 D(8,13,14,21) -169.4977 -DE/DX = 0.0 ! ! D33 D(42,13,14,4) -171.6176 -DE/DX = 0.0 ! ! D34 D(42,13,14,15) 68.1408 -DE/DX = 0.0 ! ! D35 D(42,13,14,21) -50.26 -DE/DX = 0.0 ! ! D36 D(43,13,14,4) -51.2109 -DE/DX = 0.0 ! ! D37 D(43,13,14,15) -171.4525 -DE/DX = 0.0 ! ! D38 D(43,13,14,21) 70.1467 -DE/DX = 0.0 ! ! D39 D(4,14,15,16) -4.8867 -DE/DX = 0.0 ! ! D40 D(4,14,15,20) -178.85 -DE/DX = 0.0 ! ! D41 D(13,14,15,16) 110.7224 -DE/DX = 0.0 ! ! D42 D(13,14,15,20) -63.2408 -DE/DX = 0.0 ! ! D43 D(21,14,15,16) -128.7428 -DE/DX = 0.0 ! ! D44 D(21,14,15,20) 57.2939 -DE/DX = 0.0 ! ! D45 D(4,14,21,22) 8.4239 -DE/DX = 0.0 ! ! D46 D(4,14,21,36) -172.1574 -DE/DX = 0.0 ! ! D47 D(13,14,21,22) -108.4039 -DE/DX = 0.0 ! ! D48 D(13,14,21,36) 71.0148 -DE/DX = 0.0 ! ! D49 D(15,14,21,22) 132.1828 -DE/DX = 0.0 ! ! D50 D(15,14,21,36) -48.3985 -DE/DX = 0.0 ! ! D51 D(14,15,16,17) -175.6791 -DE/DX = 0.0 ! ! D52 D(14,15,16,34) 0.8047 -DE/DX = 0.0 ! ! D53 D(20,15,16,17) -1.4964 -DE/DX = 0.0 ! ! D54 D(20,15,16,34) 174.9874 -DE/DX = 0.0 ! ! D55 D(14,15,20,3) 0.9481 -DE/DX = 0.0 ! ! D56 D(14,15,20,19) 178.0895 -DE/DX = 0.0 ! ! D57 D(16,15,20,3) -173.0816 -DE/DX = 0.0 ! ! D58 D(16,15,20,19) 4.0598 -DE/DX = 0.0 ! ! D59 D(15,16,17,2) 179.6839 -DE/DX = 0.0 ! ! D60 D(15,16,17,18) -2.6948 -DE/DX = 0.0 ! ! D61 D(34,16,17,2) 3.081 -DE/DX = 0.0 ! ! D62 D(34,16,17,18) -179.2978 -DE/DX = 0.0 ! ! D63 D(2,17,18,19) -177.9122 -DE/DX = 0.0 ! ! D64 D(2,17,18,35) 4.4268 -DE/DX = 0.0 ! ! D65 D(16,17,18,19) 4.5005 -DE/DX = 0.0 ! ! D66 D(16,17,18,35) -173.1606 -DE/DX = 0.0 ! ! D67 D(17,18,19,20) -1.9773 -DE/DX = 0.0 ! ! D68 D(35,18,19,20) 175.5691 -DE/DX = 0.0 ! ! D69 D(18,19,20,3) 174.7897 -DE/DX = 0.0 ! ! D70 D(18,19,20,15) -2.2863 -DE/DX = 0.0 ! ! D71 D(14,21,22,1) 3.4909 -DE/DX = 0.0 ! ! D72 D(14,21,22,9) 179.8977 -DE/DX = 0.0 ! ! D73 D(36,21,22,1) -175.9371 -DE/DX = 0.0 ! ! D74 D(36,21,22,9) 0.4697 -DE/DX = 0.0 ! ! D75 D(1,23,24,9) 0.309 -DE/DX = 0.0 ! ! D76 D(1,23,24,25) 179.6365 -DE/DX = 0.0 ! ! D77 D(37,23,24,9) -178.935 -DE/DX = 0.0 ! ! D78 D(37,23,24,25) 0.3925 -DE/DX = 0.0 ! ! D79 D(9,24,25,26) -172.7622 -DE/DX = 0.0 ! ! D80 D(9,24,25,30) 7.082 -DE/DX = 0.0 ! ! D81 D(23,24,25,26) 7.9468 -DE/DX = 0.0 ! ! D82 D(23,24,25,30) -172.2089 -DE/DX = 0.0 ! ! D83 D(24,25,26,27) -179.9622 -DE/DX = 0.0 ! ! D84 D(24,25,26,38) 0.6218 -DE/DX = 0.0 ! ! D85 D(30,25,26,27) 0.1939 -DE/DX = 0.0 ! ! D86 D(30,25,26,38) -179.2221 -DE/DX = 0.0 ! ! D87 D(24,25,30,29) 179.9703 -DE/DX = 0.0 ! ! D88 D(24,25,30,41) 0.0681 -DE/DX = 0.0 ! ! D89 D(26,25,30,29) -0.182 -DE/DX = 0.0 ! ! D90 D(26,25,30,41) 179.9158 -DE/DX = 0.0 ! ! D91 D(25,26,27,28) -0.0785 -DE/DX = 0.0 ! ! D92 D(25,26,27,39) -179.8813 -DE/DX = 0.0 ! ! D93 D(38,26,27,28) 179.3501 -DE/DX = 0.0 ! ! D94 D(38,26,27,39) -0.4527 -DE/DX = 0.0 ! ! D95 D(26,27,28,29) -0.0509 -DE/DX = 0.0 ! ! D96 D(26,27,28,31) -179.9573 -DE/DX = 0.0 ! ! D97 D(39,27,28,29) 179.7527 -DE/DX = 0.0 ! ! D98 D(39,27,28,31) -0.1537 -DE/DX = 0.0 ! ! D99 D(27,28,29,30) 0.0628 -DE/DX = 0.0 ! ! D100 D(27,28,29,40) 179.9881 -DE/DX = 0.0 ! ! D101 D(31,28,29,30) 179.9691 -DE/DX = 0.0 ! ! D102 D(31,28,29,40) -0.1056 -DE/DX = 0.0 ! ! D103 D(28,29,30,25) 0.0547 -DE/DX = 0.0 ! ! D104 D(28,29,30,41) 179.9558 -DE/DX = 0.0 ! ! D105 D(40,29,30,25) -179.8703 -DE/DX = 0.0 ! ! D106 D(40,29,30,41) 0.0308 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.561638D+01 0.142754D+02 0.476177D+02 x 0.204468D+00 0.519706D+00 0.173355D+01 y -0.439522D+01 -0.111715D+02 -0.372642D+02 z 0.349056D+01 0.887211D+01 0.295942D+02 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.660091D+03 0.978154D+02 0.108834D+03 aniso 0.105850D+04 0.156853D+03 0.174523D+03 xx 0.215255D+03 0.318975D+02 0.354907D+02 yx -0.611683D+02 -0.906421D+01 -0.100853D+02 yy 0.539686D+03 0.799732D+02 0.889822D+02 zx 0.141526D+02 0.209719D+01 0.233344D+01 zy -0.321860D+03 -0.476947D+02 -0.530675D+02 zz 0.122533D+04 0.181575D+03 0.202030D+03 ---------------------------------------------------------------------- Dipole orientation: 16 3.75943305 17.82706731 1.36848282 9 0.04597351 10.51212493 -9.50370012 9 5.54377939 19.20573865 -9.08897205 8 4.87249059 14.54510937 -2.59854560 1 3.08145488 14.20214964 -2.47712108 7 9.29182995 9.78607149 -6.95344122 7 9.20419015 13.66690680 -8.74691311 7 8.81950495 13.82965581 -6.22728754 7 3.13925129 22.11958368 -0.97995775 7 -0.84605851 34.41691098 5.27050788 6 9.48307871 11.21037313 -9.08272782 6 8.85744890 11.50440404 -5.19636397 6 8.16684327 16.19862884 -5.06297940 6 5.28757372 16.32641441 -4.53790375 6 3.82061326 15.64509021 -7.00191275 6 2.48022674 13.37420640 -7.12920141 6 1.32801087 12.71691237 -9.39305004 6 1.38613272 14.30734598 -11.50080639 6 2.77675727 16.52414543 -11.38835015 6 3.98917758 17.12173132 -9.17998403 6 4.52155695 18.90309012 -3.78824018 6 3.79153021 19.70570699 -1.41553927 6 2.88628477 20.40175490 3.01905724 6 2.64774889 22.54254596 1.46108701 6 1.90102585 25.07419886 2.32185740 6 1.64893795 25.64377991 4.89698971 6 0.94028514 28.04692233 5.66553620 6 0.47657805 29.91845671 3.84911605 6 0.72794801 29.37116436 1.26771920 6 1.43655157 26.96361573 0.52094711 6 -0.25276350 32.39904784 4.63338983 1 9.85339942 10.41911630 -10.93043379 1 8.56366012 11.18321658 -3.20316097 1 2.39832319 12.06324166 -5.55830594 1 0.26545395 13.77676386 -13.14742335 1 4.54108289 20.34998958 -5.24015493 1 2.55801261 20.27660458 5.03396242 1 2.02004701 24.22379542 6.32830830 1 0.75000556 28.48407995 7.65932383 1 0.36579842 30.82850801 -0.12832451 1 1.63606577 26.51644001 -1.46928600 1 8.73367166 17.70406158 -6.34232817 1 9.16276153 16.39331302 -3.26529306 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.561638D+01 0.142754D+02 0.476177D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.561638D+01 0.142754D+02 0.476177D+02 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.660091D+03 0.978154D+02 0.108834D+03 aniso 0.105850D+04 0.156853D+03 0.174523D+03 xx 0.213928D+03 0.317009D+02 0.352720D+02 yx -0.493596D+02 -0.731434D+01 -0.813831D+01 yy 0.645045D+03 0.955858D+02 0.106354D+03 zx 0.165609D+02 0.245407D+01 0.273052D+01 zy 0.405908D+03 0.601494D+02 0.669252D+02 zz 0.112130D+04 0.166159D+03 0.184877D+03 ---------------------------------------------------------------------- 1\1\GINC-JACOL-X399-AORUS-GAMING-7\Freq\RAPFD\6-31G(d,p)\C21H13F2N5O1S 1\JACOL\04-Apr-2023\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAPFD/6-31G(d,p) Freq\\gaussian input\\0,1\S,2.1798956988,5.338938429 9,7.7601692421\F,-0.0610416915,7.3978773669,1.2267958524\F,2.934714693 6,10.1401745994,4.8574669829\O,2.6614792018,5.9113150726,5.0749239385\ H,1.7136290987,5.7314369092,5.0073364191\N,4.8700358109,6.1886330857,1 .5867339721\N,4.8252284856,8.2085414647,2.6057105667\N,4.6718820953,7. 2151355404,3.5091765677\N,1.8466458673,7.7192906589,8.7773714193\N,-0. 0258125748,9.1434792156,16.002365754\C,4.9433796086,7.5412313644,1.472 5974525\C,4.6901859184,6.0228259002,2.8845661618\C,4.3712472619,7.5070 406343,4.8857058588\C,2.8601525313,7.3049076689,5.1667810263\C,2.03070 10128,8.0872916276,4.1025264607\C,1.2984124505,7.3797083741,3.14607016 17\C,0.6394599765,8.0900420125,2.1515323788\C,0.6443730624,9.487195968 8,2.1158398427\C,1.4024361108,10.1835779873,3.0440528448\C,2.091597333 1,9.4771177598,3.9944573602\C,2.4935248251,7.8358703464,6.4951389016\C ,2.1606997591,7.1108151092,7.6219185629\C,1.7739603666,5.4951660488,9. 3860603685\C,1.63772599,6.8431251898,9.7648107498\C,1.2830216005,7.313 4291875,11.1106930787\C,1.2046372905,6.4322451169,12.1983365766\C,0.86 70907819,6.8987744717,13.4599361454\C,0.6043157977,8.2629991057,13.646 5208304\C,0.6824070554,9.1541107426,12.5660610519\C,1.020306036,8.6771 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Elapsed time: 0 days 0 hours 40 minutes 2.6 seconds. File lengths (MBytes): RWF= 1415 Int= 0 D2E= 0 Chk= 38 Scr= 1 Normal termination of Gaussian 16 at Tue Apr 4 13:49:04 2023.