Entering Gaussian System, Link 0=g16 Input=isavuconazole_2113413_APFD_opt_toluene.com Output=isavuconazole_2113413_APFD_opt_toluene.log Initial command: /opt/g16/l1.exe "/tmp/Gau-15843.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= 15847. 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=toluene) ---------------------------------------------------------------------- 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=13,74=-44,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=13/2; 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=13,74=-44,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=13/2; 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 : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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. EnCoef did 2 forward-backward iterations Error on total polarization charges = 0.00603 SCF Done: E(RAPFD) = -1753.57730535 A.U. after 19 cycles NFock= 19 Conv=0.85D-08 -V/T= 2.0072 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.03996 -24.76141 -24.76070 -19.24127 -14.46562 Alpha occ. eigenvalues -- -14.40578 -14.39595 -14.38168 -14.36417 -10.32803 Alpha occ. eigenvalues -- -10.31606 -10.30671 -10.30120 -10.29316 -10.28879 Alpha occ. eigenvalues -- -10.27855 -10.27768 -10.27541 -10.27411 -10.26538 Alpha occ. eigenvalues -- -10.26281 -10.25844 -10.25653 -10.25338 -10.25173 Alpha occ. eigenvalues -- -10.24981 -10.24371 -10.23384 -10.22920 -10.21583 Alpha occ. eigenvalues -- -8.05515 -6.00152 -5.99786 -5.99545 -1.24888 Alpha occ. eigenvalues -- -1.24439 -1.11123 -1.09701 -1.02194 -0.93716 Alpha occ. eigenvalues -- -0.93382 -0.91018 -0.89591 -0.87090 -0.85572 Alpha occ. eigenvalues -- -0.85435 -0.82822 -0.79638 -0.79450 -0.77047 Alpha occ. eigenvalues -- -0.76382 -0.73887 -0.69038 -0.67924 -0.65356 Alpha occ. eigenvalues -- -0.65066 -0.63616 -0.63022 -0.61949 -0.60891 Alpha occ. eigenvalues -- -0.59454 -0.58567 -0.56923 -0.56069 -0.55343 Alpha occ. eigenvalues -- -0.54287 -0.53400 -0.52033 -0.51572 -0.50905 Alpha occ. eigenvalues -- -0.49503 -0.48512 -0.48059 -0.47565 -0.47329 Alpha occ. eigenvalues -- -0.46638 -0.45983 -0.45671 -0.45005 -0.44855 Alpha occ. eigenvalues -- -0.44227 -0.43845 -0.43246 -0.42817 -0.42513 Alpha occ. eigenvalues -- -0.41944 -0.40294 -0.39960 -0.38928 -0.38576 Alpha occ. eigenvalues -- -0.38005 -0.37804 -0.37473 -0.36435 -0.35076 Alpha occ. eigenvalues -- -0.34254 -0.33701 -0.33370 -0.32558 -0.31859 Alpha occ. eigenvalues -- -0.30319 -0.29293 -0.29103 -0.27874 -0.27288 Alpha occ. eigenvalues -- -0.26799 -0.24787 -0.19584 Alpha virt. eigenvalues -- -0.15947 -0.07842 -0.03173 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0.56804 0.57278 0.57324 Alpha virt. eigenvalues -- 0.58292 0.58831 0.59220 0.59668 0.59849 Alpha virt. eigenvalues -- 0.60787 0.61271 0.61971 0.62243 0.62653 Alpha virt. eigenvalues -- 0.63669 0.64112 0.64894 0.65998 0.66232 Alpha virt. eigenvalues -- 0.66333 0.66703 0.66730 0.67339 0.68176 Alpha virt. eigenvalues -- 0.70255 0.70471 0.71072 0.71408 0.72357 Alpha virt. eigenvalues -- 0.72371 0.72584 0.73552 0.74697 0.75687 Alpha virt. eigenvalues -- 0.76464 0.77071 0.77147 0.77489 0.78363 Alpha virt. eigenvalues -- 0.78449 0.78735 0.79645 0.79876 0.80810 Alpha virt. eigenvalues -- 0.81915 0.82439 0.82892 0.83028 0.83983 Alpha virt. eigenvalues -- 0.84308 0.84599 0.85362 0.85976 0.86458 Alpha virt. eigenvalues -- 0.86743 0.87533 0.88125 0.88222 0.88683 Alpha virt. eigenvalues -- 0.89686 0.89746 0.90435 0.90997 0.92469 Alpha virt. eigenvalues -- 0.92588 0.93408 0.94272 0.94888 0.95899 Alpha virt. eigenvalues -- 0.97253 0.98502 0.98643 1.00127 1.01070 Alpha virt. eigenvalues -- 1.01662 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0.000000 -0.000000 0.000000 -0.000727 0.000023 -0.000000 3 F 0.000000 0.000000 0.000000 -0.000013 -0.000007 0.017709 4 O 0.000000 0.000000 0.004531 0.008706 -0.000000 0.002671 5 H 0.000000 0.000000 -0.000166 0.000316 -0.000000 -0.000032 6 N 0.000000 -0.042177 -0.030318 0.000117 0.000000 -0.000000 7 N 0.000000 -0.049050 0.002976 -0.000087 -0.000002 -0.000012 8 N 0.000000 0.005587 -0.043395 0.000054 -0.000000 0.000045 9 N -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000780 10 N 0.879126 0.000000 0.000000 0.000000 0.000000 -0.000000 11 C 0.000000 0.404607 0.005822 -0.000048 0.000001 -0.000000 12 C 0.000000 0.006144 0.391400 0.001312 -0.000000 -0.000005 13 C 0.000000 -0.000137 0.002253 -0.000787 0.000001 -0.001286 14 C 0.000000 0.000001 -0.000413 -0.009153 0.000012 -0.024394 15 C -0.000000 -0.000001 0.000125 -0.044211 0.000497 -0.008618 16 C -0.000000 0.000005 0.000052 0.359848 0.005108 -0.000232 17 C -0.000000 0.000011 -0.000000 -0.017040 -0.042963 0.000008 18 C -0.000000 0.000011 0.000000 0.006014 0.367033 -0.000017 19 C 0.000000 0.000003 0.000000 0.000111 -0.031555 0.000196 20 C 0.000000 0.000001 -0.000007 0.003378 0.002781 0.000167 21 C -0.000000 -0.000000 0.000038 0.000575 0.000002 0.351824 22 C 0.000000 -0.000000 -0.000000 -0.000014 -0.000000 -0.027196 23 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000051 24 C -0.000002 0.000000 -0.000000 -0.000000 0.000000 0.000418 25 C 0.001085 0.000000 -0.000000 -0.000000 0.000000 -0.000014 26 C 0.005208 0.000000 0.000000 -0.000000 -0.000000 0.000000 27 C -0.041252 0.000000 0.000000 0.000000 -0.000000 -0.000000 28 C 0.243252 0.000000 -0.000000 -0.000000 0.000000 0.000000 29 C -0.041244 -0.000000 -0.000000 0.000000 -0.000000 0.000000 30 C 0.004787 -0.000000 -0.000000 0.000000 -0.000000 -0.000005 31 C 4.682756 0.000000 0.000000 -0.000000 0.000000 0.000000 32 H 0.000000 0.515131 -0.000109 0.000000 0.000000 -0.000000 33 H 0.000000 -0.000109 0.486947 0.000119 0.000000 -0.000001 34 H -0.000000 0.000000 0.000119 0.535803 -0.000127 -0.000025 35 H 0.000000 0.000000 0.000000 -0.000127 0.539060 0.000000 36 H 0.000000 -0.000000 -0.000001 -0.000025 0.000000 0.475296 37 H 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000001 38 H -0.000202 0.000000 -0.000000 0.000000 -0.000000 0.000000 39 H -0.005270 0.000000 0.000000 -0.000000 0.000000 0.000000 40 H -0.005467 -0.000000 0.000000 0.000000 -0.000000 -0.000000 41 H -0.000174 -0.000000 -0.000000 0.000000 -0.000000 0.000077 42 H 0.000000 -0.000021 -0.000098 -0.000003 -0.000000 0.000501 43 H 0.000000 0.000005 0.001047 -0.000011 -0.000000 0.000061 37 38 39 40 41 42 1 S -0.027547 -0.000006 -0.000000 -0.000000 0.000096 -0.000019 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 0.011141 4 O -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.002855 5 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000208 6 N 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000179 7 N 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.004561 8 N -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.029430 9 N 0.003920 0.000013 0.000001 -0.000004 0.015592 0.000002 10 N 0.000000 -0.000000 0.000553 0.000519 -0.000000 0.000000 11 C 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000106 12 C -0.000000 0.000000 -0.000000 0.000000 0.000000 0.003967 13 C -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.376132 14 C -0.000001 -0.000000 -0.000000 -0.000000 0.000000 -0.030556 15 C -0.000000 0.000000 0.000000 0.000000 0.000000 -0.005949 16 C -0.000000 0.000000 0.000000 0.000000 0.000000 0.000075 17 C 0.000000 -0.000000 0.000000 0.000000 0.000000 0.000014 18 C -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000010 19 C 0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000076 20 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.001015 21 C -0.000080 0.000000 0.000000 -0.000000 -0.000036 -0.000679 22 C 0.002534 -0.000003 -0.000000 0.000000 -0.000324 0.000160 23 C 0.360421 0.004487 0.000004 0.000001 0.000588 0.000000 24 C -0.007054 -0.010292 -0.000165 -0.000159 -0.011215 0.000000 25 C -0.004664 -0.036019 0.002606 0.002735 -0.038224 0.000000 26 C 0.002415 0.372243 -0.028538 0.000491 0.004366 0.000000 27 C 0.000066 -0.030922 0.378966 0.003928 0.000453 -0.000000 28 C 0.000001 0.003337 -0.037722 -0.038860 0.003335 0.000000 29 C 0.000001 0.000511 0.003858 0.379825 -0.032691 0.000000 30 C -0.000180 0.004446 0.000537 -0.028282 0.377075 -0.000000 31 C 0.000000 -0.000202 -0.005270 -0.005467 -0.000174 0.000000 32 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000021 33 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000098 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 0.000501 37 H 0.458875 0.002411 -0.000002 0.000000 -0.000009 0.000000 38 H 0.002411 0.543111 -0.004193 0.000015 -0.000132 0.000000 39 H -0.000002 -0.004193 0.518048 -0.000132 0.000014 0.000000 40 H 0.000000 0.000015 -0.000132 0.516818 -0.003941 0.000000 41 H -0.000009 -0.000132 0.000014 -0.003941 0.511945 0.000000 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.487872 43 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.017335 43 1 S 0.000960 2 F -0.000000 3 F 0.000129 4 O -0.001586 5 H -0.000291 6 N 0.000078 7 N 0.002741 8 N -0.036040 9 N -0.000019 10 N 0.000000 11 C -0.000258 12 C -0.000590 13 C 0.384348 14 C -0.040474 15 C 0.006036 16 C 0.000042 17 C -0.000001 18 C -0.000000 19 C -0.000001 20 C 0.000014 21 C -0.001873 22 C 0.001040 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 0.001047 34 H -0.000011 35 H -0.000000 36 H 0.000061 37 H 0.000000 38 H -0.000000 39 H 0.000000 40 H -0.000000 41 H -0.000000 42 H -0.017335 43 H 0.515616 Mulliken charges: 1 1 S 0.377747 2 F -0.293533 3 F -0.302520 4 O -0.562403 5 H 0.348097 6 N -0.498549 7 N -0.274134 8 N -0.298764 9 N -0.499202 10 N -0.508037 11 C 0.192431 12 C 0.279915 13 C -0.073719 14 C 0.148315 15 C -0.021934 16 C -0.221956 17 C 0.353419 18 C -0.216419 19 C -0.131022 20 C 0.331467 21 C -0.094544 22 C 0.049547 23 C -0.370456 24 C 0.288517 25 C 0.054369 26 C -0.151640 27 C -0.114555 28 C 0.052137 29 C -0.109221 30 C -0.133529 31 C 0.277397 32 H 0.159989 33 H 0.179169 34 H 0.155948 35 H 0.160137 36 H 0.207709 37 H 0.208891 38 H 0.151197 39 H 0.171435 40 H 0.172512 41 H 0.173204 42 H 0.196224 43 H 0.186364 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.377747 2 F -0.293533 3 F -0.302520 4 O -0.214306 6 N -0.498549 7 N -0.274134 8 N -0.298764 9 N -0.499202 10 N -0.508037 11 C 0.352421 12 C 0.459084 13 C 0.308869 14 C 0.148315 15 C -0.021934 16 C -0.066009 17 C 0.353419 18 C -0.056282 19 C -0.131022 20 C 0.331467 21 C 0.113165 22 C 0.049547 23 C -0.161565 24 C 0.288517 25 C 0.054369 26 C -0.000443 27 C 0.056880 28 C 0.052137 29 C 0.063291 30 C 0.039675 31 C 0.277397 Electronic spatial extent (au): = 101919.4271 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0777 Y= -6.8561 Z= 3.2829 Tot= 7.6020 Quadrupole moment (field-independent basis, Debye-Ang): XX= -181.3581 YY= -275.3932 ZZ= -211.1037 XY= -9.1078 XZ= 30.7493 YZ= -45.0278 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 41.2602 YY= -52.7749 ZZ= 11.5146 XY= -9.1078 XZ= 30.7493 YZ= -45.0278 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1137.1068 YYY= -5142.8190 ZZZ= -5337.2309 XYY= -521.6105 XXY= -1391.2955 XXZ= -1170.0775 XZZ= -8.7269 YZZ= -2408.7865 YYZ= -2002.3881 XYZ= 149.2368 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7375.5099 YYYY= -75028.6869 ZZZZ= -110500.4572 XXXY= -8327.3270 XXXZ= -5496.9203 YYYX= -10063.6260 YYYZ= -36811.8900 ZZZX= -1550.3500 ZZZY= -51814.4414 XXYY= -12301.7397 XXZZ= -12642.4885 YYZZ= -35706.5261 XXYZ= -9117.5891 YYXZ= -1264.9854 ZZXY= -517.6982 N-N= 2.817737371237D+03 E-N=-9.740928783753D+03 KE= 1.741043301426D+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 -0.000761876 0.000886611 0.002241559 2 9 -0.000820696 -0.001370413 -0.001525181 3 9 0.001391317 0.001456108 0.001190878 4 8 -0.003192654 0.001054961 -0.000235517 5 1 0.003149652 -0.000294761 -0.000118405 6 7 0.000087251 0.000869559 -0.001137074 7 7 0.000227883 -0.001248516 -0.000171119 8 7 -0.000561354 -0.000931872 -0.001175881 9 7 -0.000136352 0.000436231 0.001015692 10 7 -0.000113912 0.000166068 0.000403268 11 6 0.000280851 0.001298514 -0.002231030 12 6 -0.000288499 -0.000308200 0.003383535 13 6 0.000909674 0.000324263 0.002049736 14 6 -0.000760496 -0.002764255 -0.000476863 15 6 0.000894061 0.000436295 0.001086976 16 6 0.000404863 -0.000922511 -0.000844741 17 6 0.000603108 0.001872262 0.001806448 18 6 -0.000868025 -0.002517580 -0.000289999 19 6 0.001391791 0.005868791 0.001056765 20 6 -0.003028510 -0.004102783 -0.002951989 21 6 0.000140126 0.000430937 0.000662632 22 6 0.000229516 -0.001582343 -0.001057013 23 6 0.000756941 -0.001718197 -0.002254279 24 6 0.000014194 0.002057609 -0.000406905 25 6 -0.000228722 0.000254129 0.000443219 26 6 0.000338700 -0.001166728 -0.000157057 27 6 -0.000093193 -0.000554921 0.000987319 28 6 0.000243279 -0.000394301 -0.000794287 29 6 -0.000258246 0.001397070 0.000129705 30 6 0.000007013 0.000280198 -0.000176555 31 6 0.000194471 -0.000225359 -0.000720439 32 1 0.000010249 -0.000017020 0.000137470 33 1 0.000019333 0.000526328 0.000147650 34 1 -0.000229566 0.000234154 0.000645216 35 1 0.000221468 -0.000070944 -0.000086842 36 1 0.000150905 -0.000097887 0.000113565 37 1 0.000219540 0.000089449 -0.000319818 38 1 -0.000248587 0.000508653 0.000259836 39 1 0.000101751 0.000003965 -0.000523592 40 1 0.000120587 -0.000331864 -0.000319860 41 1 -0.000190507 0.000054436 0.000475546 42 1 0.000007519 -0.000421135 0.000166660 43 1 -0.000334848 0.000534996 -0.000429228 ------------------------------------------------------------------- Cartesian Forces: Max 0.005868791 RMS 0.001230410 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003444247 RMS 0.000655174 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 -- En-DIIS/RFO-DIIS 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=-3.94890448D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03144693 RMS(Int)= 0.00038505 Iteration 2 RMS(Cart)= 0.00062964 RMS(Int)= 0.00000541 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000541 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37091 -0.00078 0.00000 -0.00289 -0.00288 3.36803 R2 3.21406 -0.00239 0.00000 -0.00676 -0.00676 3.20730 R3 2.53496 0.00217 0.00000 0.00381 0.00381 2.53877 R4 2.56825 0.00231 0.00000 0.00434 0.00434 2.57258 R5 1.83310 -0.00307 0.00000 -0.00574 -0.00574 1.82736 R6 2.67499 -0.00072 0.00000 -0.00166 -0.00166 2.67333 R7 2.56909 0.00024 0.00000 0.00073 0.00073 2.56982 R8 2.48738 0.00247 0.00000 0.00401 0.00401 2.49140 R9 2.55502 0.00064 0.00000 0.00092 0.00092 2.55594 R10 2.49319 0.00023 0.00000 0.00044 0.00044 2.49363 R11 2.55086 -0.00167 0.00000 -0.00322 -0.00322 2.54764 R12 2.71375 0.00093 0.00000 0.00233 0.00233 2.71608 R13 2.52650 0.00071 0.00000 0.00127 0.00127 2.52777 R14 2.54229 -0.00088 0.00000 -0.00151 -0.00151 2.54078 R15 2.19679 0.00045 0.00000 0.00036 0.00036 2.19715 R16 2.04373 -0.00013 0.00000 -0.00036 -0.00036 2.04337 R17 2.04161 -0.00039 0.00000 -0.00109 -0.00109 2.04052 R18 2.92295 0.00026 0.00000 0.00093 0.00093 2.92388 R19 2.05745 -0.00037 0.00000 -0.00104 -0.00104 2.05640 R20 2.06763 -0.00076 0.00000 -0.00220 -0.00220 2.06543 R21 2.96296 0.00041 0.00000 0.00156 0.00156 2.96452 R22 2.78235 0.00006 0.00000 0.00017 0.00017 2.78253 R23 2.64066 -0.00041 0.00000 -0.00104 -0.00104 2.63961 R24 2.63766 0.00043 0.00000 0.00095 0.00095 2.63861 R25 2.62573 -0.00009 0.00000 -0.00035 -0.00035 2.62538 R26 2.04822 -0.00026 0.00000 -0.00072 -0.00072 2.04750 R27 2.64916 0.00022 0.00000 0.00047 0.00047 2.64963 R28 2.58935 0.00230 0.00000 0.00465 0.00466 2.59400 R29 2.05855 -0.00011 0.00000 -0.00032 -0.00032 2.05822 R30 2.57499 0.00094 0.00000 0.00195 0.00195 2.57693 R31 2.62193 -0.00076 0.00000 -0.00160 -0.00160 2.62034 R32 2.04948 -0.00008 0.00000 -0.00023 -0.00023 2.04925 R33 2.63392 0.00157 0.00000 0.00334 0.00334 2.63726 R34 2.04512 -0.00029 0.00000 -0.00081 -0.00081 2.04432 R35 2.77743 0.00004 0.00000 0.00010 0.00010 2.77754 R36 2.64868 0.00031 0.00000 0.00069 0.00069 2.64937 R37 2.64984 0.00046 0.00000 0.00100 0.00100 2.65084 R38 2.62020 -0.00030 0.00000 -0.00063 -0.00063 2.61957 R39 2.05276 -0.00057 0.00000 -0.00163 -0.00163 2.05113 R40 2.64887 0.00034 0.00000 0.00076 0.00076 2.64963 R41 2.05172 -0.00042 0.00000 -0.00119 -0.00119 2.05054 R42 2.64928 0.00026 0.00000 0.00058 0.00058 2.64986 R43 2.70261 -0.00033 0.00000 -0.00080 -0.00080 2.70181 R44 2.61973 -0.00048 0.00000 -0.00100 -0.00100 2.61872 R45 2.05192 -0.00039 0.00000 -0.00109 -0.00109 2.05082 R46 2.05077 -0.00035 0.00000 -0.00100 -0.00100 2.04977 A1 1.54915 0.00017 0.00000 0.00034 0.00033 1.54948 A2 1.88409 0.00143 0.00000 0.00891 0.00891 1.89300 A3 1.78496 0.00069 0.00000 0.00403 0.00403 1.78899 A4 1.78164 0.00130 0.00000 0.00473 0.00474 1.78637 A5 1.91481 -0.00004 0.00000 -0.00059 -0.00059 1.91422 A6 2.10043 0.00103 0.00000 0.00483 0.00482 2.10525 A7 2.25533 -0.00097 0.00000 -0.00325 -0.00326 2.25207 A8 1.95954 -0.00070 0.00000 -0.00245 -0.00245 1.95709 A9 2.01589 -0.00154 0.00000 -0.00625 -0.00625 2.00964 A10 2.14781 0.00082 0.00000 0.00346 0.00346 2.15126 A11 2.11945 0.00072 0.00000 0.00279 0.00279 2.12225 A12 1.92729 -0.00041 0.00000 -0.00190 -0.00190 1.92539 A13 2.21561 0.00059 0.00000 0.00337 0.00337 2.21898 A14 2.14028 -0.00019 0.00000 -0.00147 -0.00147 2.13881 A15 1.93647 -0.00054 0.00000 -0.00229 -0.00229 1.93418 A16 1.87769 0.00031 0.00000 0.00370 0.00370 1.88138 A17 1.91977 0.00008 0.00000 -0.00158 -0.00158 1.91818 A18 1.92486 0.00027 0.00000 0.00293 0.00293 1.92779 A19 1.88751 0.00006 0.00000 -0.00153 -0.00154 1.88597 A20 1.91780 -0.00017 0.00000 -0.00124 -0.00124 1.91656 A21 1.82760 -0.00009 0.00000 -0.00042 -0.00041 1.82718 A22 1.94367 -0.00014 0.00000 0.00138 0.00137 1.94504 A23 1.95536 0.00060 0.00000 0.00489 0.00489 1.96025 A24 1.89981 0.00048 0.00000 0.00148 0.00147 1.90129 A25 1.96952 -0.00079 0.00000 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2.04942 -0.00001 0.00000 0.00013 0.00012 2.04955 A45 2.00827 -0.00017 0.00000 -0.00086 -0.00087 2.00740 A46 1.96521 0.00040 0.00000 0.00161 0.00160 1.96681 A47 2.19297 0.00032 0.00000 0.00117 0.00116 2.19413 A48 2.12388 -0.00073 0.00000 -0.00304 -0.00304 2.12084 A49 1.94637 0.00020 0.00000 0.00074 0.00072 1.94709 A50 2.10467 -0.00035 0.00000 -0.00196 -0.00196 2.10271 A51 2.23192 0.00015 0.00000 0.00116 0.00116 2.23308 A52 2.00440 -0.00008 0.00000 -0.00019 -0.00019 2.00420 A53 2.08899 0.00044 0.00000 0.00174 0.00174 2.09073 A54 2.18965 -0.00036 0.00000 -0.00149 -0.00149 2.18816 A55 2.12515 -0.00066 0.00000 -0.00267 -0.00267 2.12247 A56 2.08013 0.00014 0.00000 0.00050 0.00050 2.08062 A57 2.07791 0.00052 0.00000 0.00218 0.00218 2.08009 A58 2.10721 -0.00034 0.00000 -0.00138 -0.00138 2.10583 A59 2.10200 0.00040 0.00000 0.00215 0.00215 2.10415 A60 2.07387 -0.00006 0.00000 -0.00075 -0.00075 2.07312 A61 2.09062 -0.00039 0.00000 -0.00158 -0.00158 2.08904 A62 2.10444 -0.00014 0.00000 -0.00132 -0.00132 2.10312 A63 2.08811 0.00053 0.00000 0.00290 0.00290 2.09101 A64 2.09292 0.00087 0.00000 0.00362 0.00362 2.09654 A65 2.09321 -0.00034 0.00000 -0.00144 -0.00144 2.09177 A66 2.09706 -0.00053 0.00000 -0.00218 -0.00218 2.09488 A67 2.09212 -0.00061 0.00000 -0.00264 -0.00264 2.08948 A68 2.08753 0.00059 0.00000 0.00310 0.00310 2.09063 A69 2.10354 0.00002 0.00000 -0.00046 -0.00046 2.10308 A70 2.10556 -0.00006 0.00000 -0.00018 -0.00018 2.10538 A71 2.07322 0.00041 0.00000 0.00244 0.00244 2.07566 A72 2.10441 -0.00035 0.00000 -0.00226 -0.00226 2.10215 A73 3.13997 0.00002 0.00000 0.00128 0.00128 3.14124 A74 3.14094 0.00001 0.00000 0.00045 0.00045 3.14139 D1 -0.00450 -0.00009 0.00000 -0.00627 -0.00627 -0.01077 D2 3.08642 -0.00021 0.00000 -0.01224 -0.01225 3.07417 D3 -0.00418 0.00012 0.00000 0.00786 0.00785 0.00368 D4 3.11641 0.00009 0.00000 0.00476 0.00476 3.12117 D5 -2.89686 -0.00030 0.00000 0.00228 0.00228 -2.89458 D6 -0.84645 0.00015 0.00000 0.00448 0.00447 -0.84198 D7 1.24592 0.00038 0.00000 0.00781 0.00781 1.25373 D8 0.00481 -0.00005 0.00000 -0.00134 -0.00133 0.00348 D9 3.13773 -0.00003 0.00000 -0.00125 -0.00125 3.13648 D10 -0.01436 0.00004 0.00000 0.00158 0.00158 -0.01278 D11 3.12724 0.00008 0.00000 0.00242 0.00242 3.12966 D12 -0.01512 -0.00002 0.00000 0.00050 0.00050 -0.01462 D13 -3.00181 0.00000 0.00000 -0.00516 -0.00518 -3.00699 D14 0.00641 0.00003 0.00000 0.00051 0.00051 0.00692 D15 -3.12667 0.00001 0.00000 0.00043 0.00043 -3.12624 D16 0.01961 -0.00003 0.00000 -0.00146 -0.00146 0.01815 D17 -3.12199 -0.00007 0.00000 -0.00226 -0.00225 -3.12424 D18 2.98848 0.00019 0.00000 0.00582 0.00580 2.99428 D19 -0.15312 0.00015 0.00000 0.00502 0.00501 -0.14811 D20 1.70919 0.00031 0.00000 0.01510 0.01511 1.72429 D21 -0.39772 0.00011 0.00000 0.01053 0.01053 -0.38718 D22 -2.48628 0.00008 0.00000 0.01072 0.01072 -2.47556 D23 -1.24381 0.00019 0.00000 0.00772 0.00772 -1.23609 D24 2.93247 -0.00001 0.00000 0.00315 0.00315 2.93562 D25 0.84391 -0.00004 0.00000 0.00333 0.00333 0.84725 D26 0.01224 0.00003 0.00000 0.00281 0.00280 0.01504 D27 -3.08096 0.00012 0.00000 0.00837 0.00836 -3.07260 D28 -0.01589 0.00007 0.00000 0.00342 0.00341 -0.01248 D29 -3.14001 0.00002 0.00000 -0.00029 -0.00030 -3.14031 D30 1.21008 -0.00022 0.00000 -0.01030 -0.01030 1.19978 D31 -0.87011 -0.00024 0.00000 -0.01240 -0.01240 -0.88251 D32 -2.94192 -0.00000 0.00000 -0.00835 -0.00835 -2.95027 D33 -2.99434 -0.00001 0.00000 -0.00526 -0.00526 -2.99960 D34 1.20866 -0.00003 0.00000 -0.00737 -0.00736 1.20130 D35 -0.86315 0.00021 0.00000 -0.00332 -0.00332 -0.86647 D36 -0.89683 -0.00003 0.00000 -0.00598 -0.00598 -0.90281 D37 -2.97701 -0.00005 0.00000 -0.00808 -0.00808 -2.98510 D38 1.23436 0.00020 0.00000 -0.00404 -0.00404 1.23032 D39 -0.10604 0.00033 0.00000 0.05484 0.05484 -0.05120 D40 -3.12554 0.00030 0.00000 0.05175 0.05175 -3.07379 D41 1.90012 0.00042 0.00000 0.05597 0.05598 1.95610 D42 -1.11938 0.00039 0.00000 0.05289 0.05289 -1.06649 D43 -2.24901 -0.00029 0.00000 0.04843 0.04843 -2.20057 D44 1.01468 -0.00031 0.00000 0.04535 0.04534 1.06002 D45 0.13601 -0.00006 0.00000 0.00260 0.00259 0.13860 D46 -2.99437 -0.00019 0.00000 -0.00523 -0.00524 -2.99961 D47 -1.92161 0.00018 0.00000 0.00424 0.00425 -1.91736 D48 1.23120 0.00005 0.00000 -0.00359 -0.00358 1.22762 D49 2.27169 0.00009 0.00000 0.00683 0.00683 2.27852 D50 -0.85868 -0.00004 0.00000 -0.00100 -0.00100 -0.85968 D51 -3.04901 -0.00014 0.00000 -0.00571 -0.00570 -3.05471 D52 -0.00113 0.00015 0.00000 0.00683 0.00683 0.00570 D53 -0.02740 -0.00001 0.00000 -0.00220 -0.00220 -0.02960 D54 3.02048 0.00029 0.00000 0.01034 0.01033 3.03081 D55 0.02682 0.00006 0.00000 0.00345 0.00345 0.03027 D56 3.10343 0.00005 0.00000 0.00311 0.00310 3.10653 D57 -2.99289 0.00005 0.00000 0.00041 0.00041 -2.99249 D58 0.08372 0.00004 0.00000 0.00007 0.00006 0.08378 D59 -3.14112 -0.00013 0.00000 -0.00585 -0.00583 3.13624 D60 -0.06561 0.00009 0.00000 0.00295 0.00296 -0.06265 D61 0.09087 -0.00038 0.00000 -0.01769 -0.01770 0.07317 D62 -3.11681 -0.00016 0.00000 -0.00890 -0.00891 -3.12572 D63 -3.10942 0.00021 0.00000 0.00829 0.00830 -3.10112 D64 0.10506 -0.00002 0.00000 -0.00087 -0.00087 0.10419 D65 0.09894 0.00002 0.00000 -0.00049 -0.00049 0.09845 D66 -2.96977 -0.00021 0.00000 -0.00965 -0.00965 -2.97942 D67 -0.04129 -0.00005 0.00000 -0.00204 -0.00204 -0.04332 D68 3.02393 0.00019 0.00000 0.00756 0.00757 3.03150 D69 3.02533 0.00008 0.00000 0.00215 0.00215 3.02748 D70 -0.04942 0.00004 0.00000 0.00233 0.00233 -0.04709 D71 0.07487 0.00001 0.00000 0.00023 0.00023 0.07511 D72 -3.12170 -0.00009 0.00000 -0.00610 -0.00610 -3.12780 D73 -3.07771 0.00014 0.00000 0.00791 0.00791 -3.06980 D74 0.00890 0.00003 0.00000 0.00157 0.00157 0.01048 D75 0.01232 -0.00013 0.00000 -0.00826 -0.00826 0.00405 D76 3.13528 -0.00007 0.00000 -0.00427 -0.00428 3.13100 D77 -3.10637 -0.00009 0.00000 -0.00483 -0.00483 -3.11120 D78 0.01659 -0.00003 0.00000 -0.00084 -0.00084 0.01575 D79 -2.97560 0.00004 0.00000 0.00265 0.00265 -2.97295 D80 0.16421 0.00004 0.00000 0.00284 0.00284 0.16705 D81 0.18545 -0.00002 0.00000 -0.00150 -0.00150 0.18396 D82 -2.95792 -0.00002 0.00000 -0.00131 -0.00131 -2.95923 D83 -3.13531 -0.00002 0.00000 -0.00084 -0.00084 -3.13614 D84 0.02230 -0.00004 0.00000 -0.00212 -0.00212 0.02018 D85 0.00806 -0.00002 0.00000 -0.00102 -0.00102 0.00704 D86 -3.11752 -0.00005 0.00000 -0.00230 -0.00230 -3.11982 D87 3.13561 0.00002 0.00000 0.00104 0.00104 3.13666 D88 -0.00536 0.00004 0.00000 0.00192 0.00192 -0.00344 D89 -0.00771 0.00003 0.00000 0.00122 0.00122 -0.00649 D90 3.13450 0.00004 0.00000 0.00210 0.00210 3.13660 D91 -0.00262 0.00000 0.00000 0.00011 0.00011 -0.00252 D92 -3.13872 -0.00001 0.00000 -0.00033 -0.00033 -3.13905 D93 3.12321 0.00003 0.00000 0.00139 0.00139 3.12460 D94 -0.01289 0.00002 0.00000 0.00096 0.00096 -0.01193 D95 -0.00327 0.00001 0.00000 0.00063 0.00063 -0.00264 D96 3.14127 -0.00000 0.00000 -0.00008 -0.00009 3.14118 D97 3.13288 0.00002 0.00000 0.00104 0.00104 3.13392 D98 -0.00577 0.00001 0.00000 0.00033 0.00033 -0.00543 D99 0.00361 -0.00001 0.00000 -0.00043 -0.00043 0.00319 D100 -3.13910 -0.00002 0.00000 -0.00111 -0.00111 -3.14021 D101 -3.14093 0.00001 0.00000 0.00029 0.00029 -3.14064 D102 -0.00047 -0.00001 0.00000 -0.00039 -0.00039 -0.00086 D103 0.00193 -0.00001 0.00000 -0.00051 -0.00051 0.00142 D104 -3.14029 -0.00003 0.00000 -0.00140 -0.00140 3.14150 D105 -3.13853 0.00000 0.00000 0.00018 0.00018 -3.13835 D106 0.00244 -0.00002 0.00000 -0.00071 -0.00071 0.00172 Item Value Threshold Converged? Maximum Force 0.003444 0.000002 NO RMS Force 0.000655 0.000001 NO Maximum Displacement 0.157534 0.000006 NO RMS Displacement 0.031576 0.000004 NO Predicted change in Energy=-2.014044D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.197369 5.321355 7.767105 2 9 0 -0.127584 7.405155 1.331436 3 9 0 3.087390 10.140879 4.784425 4 8 0 2.699855 5.910228 5.073562 5 1 0 1.746586 5.751085 5.041299 6 7 0 4.795637 6.206458 1.533646 7 7 0 4.791691 8.213761 2.575867 8 7 0 4.685859 7.209552 3.475727 9 7 0 1.877696 7.702319 8.783902 10 7 0 -0.112440 9.167409 15.970537 11 6 0 4.859304 7.560979 1.431064 12 6 0 4.676679 6.024008 2.833921 13 6 0 4.419916 7.491700 4.859731 14 6 0 2.917988 7.303873 5.180538 15 6 0 2.069264 8.099625 4.128191 16 6 0 1.286380 7.396578 3.209532 17 6 0 0.616858 8.094437 2.212104 18 6 0 0.650706 9.494912 2.153208 19 6 0 1.466917 10.141655 3.047521 20 6 0 2.188737 9.484874 3.999976 21 6 0 2.556800 7.825915 6.509120 22 6 0 2.199936 7.098699 7.634521 23 6 0 1.771005 5.480222 9.402208 24 6 0 1.646376 6.820171 9.771853 25 6 0 1.276689 7.302809 11.110034 26 6 0 1.221671 6.439469 12.213294 27 6 0 0.864303 6.914690 13.465514 28 6 0 0.557646 8.272766 13.631471 29 6 0 0.615497 9.146239 12.536028 30 6 0 0.973275 8.660701 11.288389 31 6 0 0.188167 8.766394 14.921417 32 1 0 4.965849 8.079936 0.488433 33 1 0 4.583573 5.082462 3.354292 34 1 0 1.242924 6.313968 3.204559 35 1 0 -0.005294 10.012270 1.454433 36 1 0 2.562074 8.902231 6.641287 37 1 0 1.608408 4.603338 10.014531 38 1 0 1.471566 5.388796 12.104841 39 1 0 0.824815 6.244718 14.318165 40 1 0 0.378276 10.196611 12.670975 41 1 0 1.021695 9.325867 10.432953 42 1 0 4.724940 8.517959 5.054502 43 1 0 4.990001 6.808929 5.494888 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.153004 0.000000 3 F 5.737276 5.453749 0.000000 4 O 2.802577 4.922675 4.258192 0.000000 5 H 2.796049 4.473427 4.597177 0.967000 0.000000 6 N 6.811051 5.071082 5.381946 4.124447 4.669873 7 N 6.484248 5.138260 3.390597 3.990053 4.627720 8 N 5.307899 5.273090 3.586150 2.861037 3.635584 9 N 2.608651 7.723258 4.837950 4.201685 4.222746 10 N 9.350062 14.744798 11.675430 11.715900 11.600668 11 C 7.228224 4.990316 4.587003 4.544886 5.098875 12 C 5.565698 5.219767 4.824824 2.989443 3.678647 13 C 4.254755 5.756397 2.966386 2.346356 3.195215 14 C 3.337663 4.909313 2.869531 1.414664 1.950057 15 C 4.580054 3.623571 2.373593 2.466745 2.540380 16 C 5.089983 2.350875 3.640758 2.771598 2.504957 17 C 6.406718 1.343458 4.111969 4.159037 3.843427 18 C 7.164258 2.376579 3.643900 5.057414 4.853686 19 C 6.785523 3.602195 2.375451 4.850768 4.830163 20 C 5.614822 4.100205 1.361353 3.767217 3.901415 21 C 2.825692 5.847339 2.935159 2.398155 2.667557 22 C 1.782284 6.726080 4.262099 2.867210 2.957429 23 C 1.697230 8.511603 6.691676 4.448016 4.369381 24 C 2.563018 8.644639 6.162634 4.900179 4.850889 25 C 3.993619 9.879445 7.165655 6.356389 6.281576 26 C 4.687298 11.007628 8.507023 7.310328 7.224051 27 C 6.065282 12.184426 9.524270 8.648875 8.549841 28 C 6.766854 12.349622 9.389339 9.132823 9.031251 29 C 6.314641 11.363381 8.196763 8.396709 8.305263 30 C 5.004906 10.096000 6.997283 7.012151 6.934696 31 C 8.190810 13.661635 10.632653 10.556823 10.446889 32 H 8.261556 5.206634 5.121683 5.555696 6.042829 33 H 5.022345 5.628664 5.465476 2.681320 3.367721 34 H 4.765824 2.564677 4.532470 2.403919 1.985983 35 H 8.167388 2.612878 4.546435 6.102677 5.838869 36 H 3.771360 6.137590 2.293064 3.380655 3.626942 37 H 2.431738 9.287626 7.759237 5.226126 5.105825 38 H 4.398556 11.076518 8.875904 7.156778 7.078171 39 H 6.756692 13.073210 10.544739 9.438768 9.335608 40 H 7.150187 11.689024 8.339070 9.026821 8.935711 41 H 4.952279 9.372705 6.069367 6.573118 6.509567 42 H 4.895417 6.216634 2.321288 3.301756 4.065262 43 H 3.895464 6.624160 3.902125 2.495987 3.441587 6 7 8 9 10 6 N 0.000000 7 N 2.261749 0.000000 8 N 2.188591 1.352547 0.000000 9 N 7.957273 6.876964 6.025390 0.000000 10 N 15.533200 14.296053 13.526905 7.599662 0.000000 11 C 1.359890 1.319572 2.081882 7.935628 15.449762 12 C 1.318391 2.207904 1.348152 6.786258 14.331340 13 C 3.585506 2.423968 1.437288 4.680424 12.116117 14 C 4.246141 3.335112 2.457773 3.771630 11.361353 15 C 4.212940 3.135976 2.839808 4.676558 12.088886 16 C 4.066923 3.654657 3.415010 5.613977 12.959005 17 C 4.635404 4.192349 4.351613 6.703133 13.819465 18 C 5.327123 4.355198 4.822281 6.977464 13.842263 19 C 5.371961 3.872125 4.375177 6.247013 13.055569 20 C 4.860733 3.227876 3.418706 5.114704 12.193873 21 C 5.691254 4.540445 3.756896 2.377203 9.921838 22 C 6.689876 5.792283 4.846408 1.337637 8.894707 23 C 8.461093 7.949573 6.827161 2.308983 7.764384 24 C 8.840958 7.976046 7.002233 1.344522 6.857598 25 C 10.261198 9.274539 8.361446 2.435510 5.388033 26 C 11.264209 10.429436 9.430731 3.712935 4.830982 27 C 12.582784 11.648878 10.699863 4.854360 3.507693 28 C 12.984128 11.838792 11.014159 5.056369 2.592418 29 C 12.131294 10.840429 10.119667 4.213846 3.510868 30 C 10.760520 9.523030 8.770793 2.830005 4.833016 31 C 14.387997 13.187510 12.395838 6.454135 1.162683 32 H 2.152059 2.098957 3.124082 8.859688 16.329947 33 H 2.150138 3.233310 2.133007 6.608032 14.068012 34 H 3.927503 4.074090 3.567829 5.784421 13.151021 35 H 6.126942 5.244360 5.826472 7.912183 14.541064 36 H 6.192253 4.687517 4.170898 2.549306 9.708669 37 H 9.200752 8.860144 7.682383 3.345242 7.698446 38 H 11.111624 10.478788 9.386609 4.067673 5.632992 39 H 13.387039 12.549693 11.549763 5.819040 3.485815 40 H 12.628322 11.194692 10.584441 4.855831 3.491012 41 H 10.157313 8.785411 8.142965 2.467390 5.654751 42 H 4.212418 2.498124 2.050851 4.762403 11.957502 43 H 4.011507 3.245545 2.080868 4.615431 11.888506 11 12 13 14 15 11 C 0.000000 12 C 2.088933 0.000000 13 C 3.457400 2.514746 0.000000 14 C 4.230056 3.199634 1.547251 0.000000 15 C 3.917775 3.575183 2.535802 1.568754 0.000000 16 C 3.994466 3.676840 3.542775 2.560392 1.396824 17 C 4.346602 4.599509 4.672951 3.838202 2.404350 18 C 4.687632 5.359011 5.054213 4.371035 2.803514 19 C 4.558631 5.225247 4.361946 3.835150 2.387583 20 C 4.175238 4.418952 3.112890 2.585015 1.396291 21 C 5.581968 4.609537 2.510654 1.472451 2.445696 22 C 6.765266 5.507719 3.575224 2.565098 3.648737 23 C 8.798084 7.202849 5.629998 4.739596 5.896226 24 C 8.968861 7.612588 5.680882 4.788646 5.802306 25 C 10.323964 9.038213 6.998703 6.152461 7.071720 26 C 11.434449 10.004115 8.087698 7.285899 8.297193 27 C 12.696681 11.329531 9.329246 8.544583 9.489025 28 C 12.956112 11.773293 9.616165 8.827697 9.624307 29 C 11.993464 10.971435 8.725632 7.924582 8.596543 30 C 10.652581 9.599238 7.387391 6.552002 7.265290 31 C 14.326974 13.182373 10.989544 10.221331 10.976194 32 H 1.081305 3.132375 4.444356 5.178017 4.651712 33 H 3.149266 1.079798 2.845620 3.323254 4.002992 34 H 4.216459 3.465851 3.770932 2.773129 2.173593 35 H 5.447356 6.303181 6.126321 5.455717 3.887284 36 H 5.850012 5.220321 2.935152 2.194359 2.683782 37 H 9.643229 7.936860 6.543636 5.689936 6.861881 38 H 11.407219 9.829862 8.099790 7.328412 8.445873 39 H 13.567867 12.115008 10.195180 9.433949 10.431917 40 H 12.383932 11.517574 9.201465 8.421681 8.957452 41 H 9.943645 9.055742 6.780330 5.939044 6.507771 42 H 3.750090 3.339626 1.088202 2.180588 2.843531 43 H 4.134892 2.791955 1.092977 2.153375 3.473394 16 17 18 19 20 16 C 0.000000 17 C 1.389291 0.000000 18 C 2.433703 1.402121 0.000000 19 C 2.755774 2.368886 1.372688 0.000000 20 C 2.408325 2.756919 2.403371 1.363655 0.000000 21 C 3.561682 4.722269 5.039119 4.305016 3.030416 22 C 4.528117 5.735873 6.179543 5.553149 4.347859 23 C 6.500502 7.737168 8.361867 7.886918 6.737644 24 C 6.597416 7.735209 8.135683 7.502073 6.380389 25 C 7.901065 8.957411 9.242397 8.549815 7.493074 26 C 9.054721 10.155221 10.529343 9.888261 8.812962 27 C 10.275968 11.317785 11.604802 10.922958 9.897291 28 C 10.484063 11.420913 11.543519 10.786080 9.843544 29 C 9.512882 10.377364 10.388733 9.578493 8.686423 30 C 8.183152 9.100914 9.178861 8.387420 7.434889 31 C 11.842750 12.734282 12.797337 12.021479 11.126382 32 H 4.627077 4.678138 4.836744 4.800223 4.692242 33 H 4.030827 5.109933 6.031564 5.950049 5.053056 34 H 1.083493 2.132368 3.402126 3.837449 3.403218 35 H 3.404503 2.153885 1.089165 2.173033 3.401720 36 H 3.958703 4.904493 4.914006 3.956096 2.730454 37 H 7.363009 8.605162 9.308334 8.901247 7.767950 38 H 9.120965 10.291611 10.796712 10.228623 9.109392 39 H 11.177726 12.248323 12.592865 11.942605 10.900638 40 H 9.908772 10.670710 10.544669 9.684990 8.886539 41 H 7.481312 8.322420 8.289776 7.443678 6.539913 42 H 4.060185 5.013475 5.096207 4.156810 2.911920 43 H 4.391468 5.617258 6.100067 5.432200 4.152413 21 22 23 24 25 21 C 0.000000 22 C 1.386623 0.000000 23 C 3.806535 2.434782 0.000000 24 C 3.533528 2.225352 1.395577 0.000000 25 C 4.804241 3.601838 2.546143 1.469808 0.000000 26 C 6.020166 4.728292 3.020617 2.507178 1.401986 27 C 7.217083 5.984835 4.403437 3.776732 2.422598 28 C 7.411085 6.327634 5.211258 4.265210 2.795619 29 C 6.468040 5.543251 4.959406 3.756856 2.422574 30 C 5.103512 4.158762 3.782790 2.478003 1.402762 31 C 8.789862 7.741271 6.615586 5.694925 4.225352 32 H 6.489738 7.725262 9.819415 9.939204 11.270857 33 H 4.646211 5.297858 6.681769 7.268552 8.718770 34 H 3.864243 4.599591 6.275736 6.599119 7.967150 35 H 6.074070 7.179514 9.319969 9.060738 10.110157 36 H 1.084414 2.090548 4.467508 3.869615 4.917323 37 H 4.855137 3.498739 1.081805 2.230400 2.932117 38 H 6.199143 4.841286 2.720707 2.742668 2.165887 39 H 8.153597 6.876869 5.064224 4.655649 3.408204 40 H 6.952312 6.187195 5.904986 4.627455 3.408486 41 H 4.472457 3.765601 4.051282 2.665668 2.148539 42 H 2.701049 3.878974 6.070924 5.883318 7.073647 43 H 2.825490 3.527955 5.233980 5.428848 6.749998 26 27 28 29 30 26 C 0.000000 27 C 1.386219 0.000000 28 C 2.411044 1.402123 0.000000 29 C 2.792527 2.430156 1.402247 0.000000 30 C 2.418889 2.792902 2.411073 1.385769 0.000000 31 C 3.717075 2.450637 1.429736 2.452952 3.718394 32 H 12.417018 13.659615 13.863941 12.853291 11.528963 33 H 9.572134 10.928258 11.489409 10.796489 9.422735 34 H 9.009634 10.285495 10.631415 9.771988 8.421887 35 H 11.402781 12.434518 12.313530 11.132705 9.974518 36 H 6.237719 7.307723 7.299084 6.212622 4.917131 37 H 2.890588 4.219635 5.258427 5.289780 4.299803 38 H 1.085414 2.132734 3.388677 3.877777 3.408849 39 H 2.150792 1.085098 2.157755 3.411547 3.877958 40 H 3.877745 3.411527 2.157755 1.085250 2.150486 41 H 3.397189 3.877495 3.399247 2.149462 1.084694 42 H 8.236583 9.392555 9.538912 8.558941 7.277136 43 H 7.711925 8.975714 9.380436 8.612605 7.288883 31 32 33 34 35 31 C 0.000000 32 H 15.218689 0.000000 33 H 12.910822 4.164628 0.000000 34 H 12.017141 4.935195 3.563561 0.000000 35 H 13.525874 5.420270 6.997869 4.277666 0.000000 36 H 8.614781 6.656719 5.429680 4.500040 5.892963 37 H 6.589814 10.682026 7.310263 7.031042 10.253577 38 H 4.581308 12.425504 9.292498 8.951159 11.704221 39 H 2.669848 14.552582 11.648416 11.121684 13.429785 40 H 2.673228 13.188649 11.429769 10.268183 11.224612 41 H 4.599357 10.770430 8.988932 7.833911 9.063094 42 H 10.862782 4.593353 3.835797 4.517112 6.129320 43 H 10.758659 5.165330 2.779932 4.419410 7.179112 36 37 38 39 40 36 H 0.000000 37 H 5.546958 0.000000 38 H 6.586642 2.237200 0.000000 39 H 8.307521 4.672195 2.459612 0.000000 40 H 6.542289 6.313052 4.962951 4.304659 0.000000 41 H 4.114483 4.777194 4.300944 4.962571 2.486148 42 H 2.709896 7.045489 8.371581 10.305049 8.928719 43 H 3.404552 6.060278 7.621525 9.773296 9.178270 41 42 43 41 H 0.000000 42 H 6.579853 0.000000 43 H 6.816664 1.784652 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3396452 0.0578145 0.0550261 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2816.2714085685 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2816.2263646862 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 : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.99D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-15847.chk" B after Tr= -0.033575 0.012172 -0.006886 Rot= 0.999999 -0.000143 -0.000153 0.001079 Ang= -0.13 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 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 4.11D-15 for 1752. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2308 24. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 1752. Iteration 1 A^-1*A deviation from orthogonality is 1.95D-15 for 1930 1793. Error on total polarization charges = 0.00603 SCF Done: E(RAPFD) = -1753.57737947 A.U. after 13 cycles NFock= 13 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 0.000187359 0.000748576 0.000614691 2 9 -0.000595136 -0.000438245 -0.000526474 3 9 -0.000042322 0.000296672 0.001534395 4 8 -0.000186993 0.000917989 0.000780348 5 1 0.000534609 -0.000120246 0.000298763 6 7 0.000225596 -0.000620969 -0.000652244 7 7 0.000156960 0.000779497 0.000759292 8 7 -0.000335725 0.000597242 -0.001580022 9 7 -0.000274264 -0.000254263 0.000937692 10 7 -0.000014495 -0.000022277 0.000031462 11 6 -0.000184963 -0.000994905 0.001323629 12 6 0.000051325 0.000318908 -0.000083101 13 6 0.000612293 -0.000162958 0.000796825 14 6 -0.000078485 -0.001398461 -0.001263437 15 6 0.000828169 0.000006099 0.001089516 16 6 -0.000270944 0.000175815 -0.000361533 17 6 0.000556695 0.001082590 0.000387824 18 6 -0.000340305 -0.002025040 -0.000093259 19 6 0.000631548 0.002665884 0.000241319 20 6 -0.001474016 -0.002088997 -0.000855242 21 6 0.000061684 0.000624685 -0.000479372 22 6 -0.000056021 -0.000681897 -0.000936653 23 6 -0.000215152 -0.000707988 -0.001099685 24 6 0.000340901 0.001255582 0.000111068 25 6 -0.000085272 0.000046114 0.000144711 26 6 0.000093902 -0.000090384 -0.000289976 27 6 -0.000108033 0.000233614 0.000309019 28 6 0.000088379 -0.000283816 -0.000243141 29 6 -0.000108100 0.000164232 0.000283684 30 6 0.000137495 -0.000358401 -0.000273646 31 6 -0.000009426 0.000122629 0.000092095 32 1 -0.000046908 -0.000033089 0.000127786 33 1 -0.000057587 0.000052450 -0.000133789 34 1 -0.000292516 0.000222329 -0.000428047 35 1 -0.000043838 -0.000030887 -0.000023251 36 1 0.000251772 0.000540872 -0.000347915 37 1 -0.000006693 -0.000036652 0.000026137 38 1 -0.000025938 0.000030664 0.000019115 39 1 0.000000369 0.000029238 -0.000011149 40 1 0.000010949 -0.000048534 0.000002623 41 1 -0.000009136 0.000025521 -0.000011501 42 1 0.000019711 -0.000457653 -0.000159177 43 1 0.000072552 -0.000081541 -0.000059381 ------------------------------------------------------------------- Cartesian Forces: Max 0.002665884 RMS 0.000621276 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002043857 RMS 0.000468130 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -7.41D-05 DEPred=-2.01D-04 R= 3.68D-01 Trust test= 3.68D-01 RLast= 1.41D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Eigenvalues --- 0.00229 0.00585 0.01118 0.01165 0.01176 Eigenvalues --- 0.01340 0.01488 0.01553 0.01612 0.01690 Eigenvalues --- 0.01691 0.01726 0.01790 0.01831 0.01923 Eigenvalues --- 0.02000 0.02048 0.02065 0.02075 0.02125 Eigenvalues --- 0.02132 0.02133 0.02165 0.02167 0.02167 Eigenvalues --- 0.02197 0.02200 0.02213 0.02229 0.02250 Eigenvalues --- 0.02255 0.02311 0.02448 0.02456 0.02515 Eigenvalues --- 0.02545 0.02665 0.04415 0.05476 0.05539 Eigenvalues --- 0.06669 0.07634 0.09219 0.12444 0.12749 Eigenvalues --- 0.15973 0.15976 0.15995 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16100 Eigenvalues --- 0.16560 0.17569 0.19907 0.22003 0.22008 Eigenvalues --- 0.22063 0.22974 0.23429 0.23489 0.23645 Eigenvalues --- 0.23712 0.24047 0.24214 0.24700 0.24928 Eigenvalues --- 0.24960 0.24969 0.24990 0.24998 0.24999 Eigenvalues --- 0.25000 0.26167 0.27082 0.27894 0.29503 Eigenvalues --- 0.33969 0.34417 0.34890 0.34986 0.35238 Eigenvalues --- 0.35293 0.35308 0.35368 0.35455 0.35524 Eigenvalues --- 0.35687 0.35769 0.35784 0.35836 0.35942 Eigenvalues --- 0.40004 0.40980 0.41552 0.42293 0.42329 Eigenvalues --- 0.42787 0.43742 0.44322 0.45318 0.45331 Eigenvalues --- 0.46069 0.46497 0.46537 0.46898 0.47597 Eigenvalues --- 0.48050 0.48685 0.51547 0.51748 0.51980 Eigenvalues --- 0.53328 0.53924 0.53986 0.55767 0.56560 Eigenvalues --- 0.59090 0.62312 1.26157 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-9.05903067D-04. DidBck=T Rises=F RFO-DIIS coefs: -0.29968 1.29968 Iteration 1 RMS(Cart)= 0.07439427 RMS(Int)= 0.00269110 Iteration 2 RMS(Cart)= 0.00443482 RMS(Int)= 0.00002829 Iteration 3 RMS(Cart)= 0.00001532 RMS(Int)= 0.00002720 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002720 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36803 -0.00067 0.00375 -0.01156 -0.00781 3.36022 R2 3.20730 -0.00066 0.00878 -0.02478 -0.01600 3.19130 R3 2.53877 0.00090 -0.00495 0.01429 0.00934 2.54811 R4 2.57258 0.00100 -0.00564 0.01633 0.01069 2.58327 R5 1.82736 -0.00052 0.00746 -0.02066 -0.01320 1.81417 R6 2.67333 -0.00092 0.00216 -0.00713 -0.00497 2.66836 R7 2.56982 -0.00010 -0.00094 0.00245 0.00150 2.57132 R8 2.49140 -0.00045 -0.00522 0.01360 0.00838 2.49978 R9 2.55594 -0.00096 -0.00120 0.00211 0.00092 2.55686 R10 2.49363 0.00013 -0.00057 0.00166 0.00109 2.49472 R11 2.54764 0.00015 0.00419 -0.01109 -0.00690 2.54074 R12 2.71608 0.00017 -0.00302 0.00839 0.00537 2.72145 R13 2.52777 0.00073 -0.00165 0.00526 0.00361 2.53137 R14 2.54078 -0.00048 0.00197 -0.00581 -0.00384 2.53694 R15 2.19715 0.00002 -0.00046 0.00126 0.00080 2.19795 R16 2.04337 -0.00013 0.00046 -0.00147 -0.00101 2.04236 R17 2.04052 -0.00010 0.00142 -0.00399 -0.00257 2.03795 R18 2.92388 0.00036 -0.00121 0.00404 0.00283 2.92671 R19 2.05640 -0.00045 0.00136 -0.00445 -0.00309 2.05331 R20 2.06543 0.00005 0.00287 -0.00760 -0.00473 2.06069 R21 2.96452 -0.00015 -0.00203 0.00507 0.00305 2.96756 R22 2.78253 -0.00060 -0.00023 -0.00044 -0.00066 2.78187 R23 2.63961 0.00058 0.00136 -0.00292 -0.00157 2.63804 R24 2.63861 -0.00067 -0.00123 0.00237 0.00116 2.63977 R25 2.62538 -0.00009 0.00045 -0.00135 -0.00093 2.62445 R26 2.04750 -0.00021 0.00093 -0.00288 -0.00194 2.04556 R27 2.64963 -0.00070 -0.00061 0.00073 0.00010 2.64972 R28 2.59400 0.00114 -0.00605 0.01772 0.01167 2.60568 R29 2.05822 0.00003 0.00042 -0.00108 -0.00066 2.05756 R30 2.57693 0.00060 -0.00253 0.00753 0.00502 2.58196 R31 2.62034 -0.00032 0.00207 -0.00599 -0.00391 2.61643 R32 2.04925 0.00050 0.00030 0.00005 0.00035 2.04960 R33 2.63726 0.00072 -0.00434 0.01261 0.00827 2.64553 R34 2.04432 0.00005 0.00105 -0.00274 -0.00169 2.04263 R35 2.77754 0.00001 -0.00013 0.00037 0.00024 2.77777 R36 2.64937 -0.00003 -0.00090 0.00238 0.00148 2.65085 R37 2.65084 -0.00023 -0.00130 0.00317 0.00187 2.65271 R38 2.61957 0.00028 0.00081 -0.00182 -0.00101 2.61856 R39 2.05113 -0.00004 0.00212 -0.00575 -0.00364 2.04750 R40 2.64963 -0.00019 -0.00099 0.00241 0.00142 2.65104 R41 2.05054 -0.00003 0.00154 -0.00419 -0.00265 2.04789 R42 2.64986 -0.00006 -0.00075 0.00194 0.00119 2.65105 R43 2.70181 0.00015 0.00104 -0.00256 -0.00152 2.70029 R44 2.61872 0.00025 0.00131 -0.00319 -0.00189 2.61684 R45 2.05082 -0.00005 0.00142 -0.00390 -0.00248 2.04834 R46 2.04977 0.00002 0.00130 -0.00344 -0.00214 2.04763 A1 1.54948 0.00018 -0.00043 0.00148 0.00106 1.55053 A2 1.89300 0.00034 -0.01158 0.03233 0.02075 1.91375 A3 1.78899 -0.00096 -0.00523 0.01160 0.00637 1.79535 A4 1.78637 -0.00099 -0.00616 0.01386 0.00772 1.79410 A5 1.91422 0.00056 0.00077 -0.00070 0.00004 1.91426 A6 2.10525 -0.00023 -0.00627 0.01645 0.01014 2.11540 A7 2.25207 -0.00032 0.00424 -0.01195 -0.00777 2.24430 A8 1.95709 -0.00002 0.00319 -0.00851 -0.00531 1.95178 A9 2.00964 0.00115 0.00812 -0.01864 -0.01052 1.99912 A10 2.15126 -0.00054 -0.00449 0.01060 0.00611 2.15737 A11 2.12225 -0.00061 -0.00363 0.00804 0.00441 2.12665 A12 1.92539 0.00025 0.00247 -0.00605 -0.00357 1.92182 A13 2.21898 -0.00021 -0.00438 0.01111 0.00672 2.22570 A14 2.13881 -0.00003 0.00191 -0.00506 -0.00316 2.13565 A15 1.93418 -0.00001 0.00298 -0.00808 -0.00512 1.92906 A16 1.88138 -0.00014 -0.00480 0.01198 0.00717 1.88856 A17 1.91818 -0.00001 0.00206 -0.00576 -0.00373 1.91446 A18 1.92779 0.00019 -0.00381 0.01126 0.00745 1.93524 A19 1.88597 -0.00001 0.00200 -0.00525 -0.00327 1.88270 A20 1.91656 -0.00001 0.00161 -0.00425 -0.00264 1.91392 A21 1.82718 -0.00089 0.00053 -0.00226 -0.00173 1.82545 A22 1.94504 0.00087 -0.00178 0.01079 0.00900 1.95404 A23 1.96025 0.00059 -0.00635 0.01832 0.01197 1.97222 A24 1.90129 0.00122 -0.00191 0.00967 0.00765 1.90893 A25 1.96292 0.00008 0.00857 -0.02492 -0.01634 1.94658 A26 1.86787 -0.00175 0.00099 -0.01116 -0.01018 1.85769 A27 2.08185 0.00204 0.00328 -0.00313 0.00006 2.08191 A28 2.11595 -0.00160 -0.00622 0.01328 0.00697 2.12292 A29 2.07934 -0.00040 0.00251 -0.00745 -0.00497 2.07436 A30 2.08226 -0.00012 0.00319 -0.00922 -0.00609 2.07617 A31 2.12752 0.00060 0.00102 -0.00058 0.00040 2.12792 A32 2.07063 -0.00048 -0.00539 0.01245 0.00702 2.07765 A33 2.07139 -0.00011 0.00302 -0.00849 -0.00547 2.06592 A34 2.09244 -0.00016 -0.00072 0.00142 0.00069 2.09313 A35 2.11794 0.00027 -0.00292 0.00842 0.00546 2.12339 A36 2.04607 0.00062 -0.00691 0.02039 0.01348 2.05955 A37 2.07928 -0.00037 0.00328 -0.01019 -0.00693 2.07235 A38 2.15594 -0.00026 0.00286 -0.00866 -0.00582 2.15012 A39 2.14465 -0.00160 0.01707 -0.04961 -0.03245 2.11219 A40 2.07332 -0.00112 0.00396 -0.01299 -0.00914 2.06418 A41 2.11741 -0.00008 0.00912 -0.02424 -0.01523 2.10218 A42 2.09055 0.00125 -0.01308 0.03847 0.02541 2.11596 A43 2.22623 -0.00021 -0.00102 0.00214 0.00110 2.22733 A44 2.04955 -0.00037 -0.00016 -0.00116 -0.00133 2.04822 A45 2.00740 0.00058 0.00112 -0.00092 0.00020 2.00760 A46 1.96681 -0.00002 -0.00208 0.00559 0.00351 1.97031 A47 2.19413 -0.00038 -0.00151 0.00306 0.00153 2.19566 A48 2.12084 0.00040 0.00395 -0.00961 -0.00568 2.11516 A49 1.94709 0.00009 -0.00094 0.00267 0.00173 1.94882 A50 2.10271 -0.00004 0.00255 -0.00682 -0.00428 2.09844 A51 2.23308 -0.00004 -0.00151 0.00405 0.00254 2.23562 A52 2.00420 -0.00023 0.00025 -0.00130 -0.00104 2.00316 A53 2.09073 0.00023 -0.00226 0.00663 0.00437 2.09509 A54 2.18816 -0.00000 0.00194 -0.00521 -0.00328 2.18488 A55 2.12247 0.00010 0.00348 -0.00909 -0.00561 2.11686 A56 2.08062 -0.00012 -0.00065 0.00145 0.00080 2.08143 A57 2.08009 0.00002 -0.00283 0.00764 0.00481 2.08490 A58 2.10583 -0.00002 0.00180 -0.00488 -0.00308 2.10274 A59 2.10415 0.00003 -0.00280 0.00760 0.00480 2.10895 A60 2.07312 -0.00001 0.00098 -0.00266 -0.00168 2.07143 A61 2.08904 -0.00002 0.00205 -0.00557 -0.00351 2.08553 A62 2.10312 0.00003 0.00171 -0.00449 -0.00278 2.10035 A63 2.09101 -0.00000 -0.00377 0.01006 0.00629 2.09731 A64 2.09654 0.00004 -0.00470 0.01274 0.00803 2.10457 A65 2.09177 0.00001 0.00187 -0.00500 -0.00313 2.08864 A66 2.09488 -0.00006 0.00283 -0.00773 -0.00490 2.08998 A67 2.08948 -0.00003 0.00343 -0.00930 -0.00587 2.08361 A68 2.09063 0.00001 -0.00403 0.01081 0.00678 2.09741 A69 2.10308 0.00002 0.00060 -0.00151 -0.00092 2.10216 A70 2.10538 0.00001 0.00023 -0.00060 -0.00037 2.10501 A71 2.07566 0.00001 -0.00317 0.00854 0.00537 2.08103 A72 2.10215 -0.00002 0.00294 -0.00795 -0.00501 2.09714 A73 3.14124 -0.00007 -0.00166 0.00194 0.00028 3.14153 A74 3.14139 -0.00002 -0.00059 0.00067 0.00008 3.14147 D1 -0.01077 0.00018 0.00815 -0.01372 -0.00557 -0.01634 D2 3.07417 0.00020 0.01592 -0.03327 -0.01738 3.05679 D3 0.00368 -0.00021 -0.01021 0.01807 0.00786 0.01154 D4 3.12117 -0.00005 -0.00618 0.01379 0.00760 3.12877 D5 -2.89458 -0.00068 -0.00297 -0.00300 -0.00596 -2.90054 D6 -0.84198 0.00069 -0.00582 0.01256 0.00669 -0.83529 D7 1.25373 -0.00053 -0.01016 0.01848 0.00837 1.26210 D8 0.00348 0.00007 0.00173 -0.00286 -0.00111 0.00237 D9 3.13648 0.00004 0.00163 -0.00337 -0.00174 3.13474 D10 -0.01278 -0.00006 -0.00206 0.00415 0.00209 -0.01069 D11 3.12966 -0.00001 -0.00315 0.00810 0.00494 3.13460 D12 -0.01462 0.00000 -0.00065 0.00220 0.00157 -0.01305 D13 -3.00699 -0.00007 0.00673 -0.02057 -0.01393 -3.02092 D14 0.00692 -0.00004 -0.00066 0.00036 -0.00032 0.00660 D15 -3.12624 -0.00002 -0.00055 0.00084 0.00029 -3.12595 D16 0.01815 0.00005 0.00190 -0.00442 -0.00252 0.01563 D17 -3.12424 0.00001 0.00293 -0.00815 -0.00519 -3.12944 D18 2.99428 0.00015 -0.00754 0.02412 0.01651 3.01079 D19 -0.14811 0.00011 -0.00651 0.02039 0.01384 -0.13427 D20 1.72429 0.00018 -0.01963 0.05479 0.03515 1.75945 D21 -0.38718 0.00004 -0.01369 0.03821 0.02452 -0.36266 D22 -2.47556 0.00015 -0.01393 0.03949 0.02557 -2.44998 D23 -1.23609 0.00001 -0.01003 0.02530 0.01526 -1.22083 D24 2.93562 -0.00013 -0.00409 0.00873 0.00463 2.94025 D25 0.84725 -0.00002 -0.00433 0.01001 0.00568 0.85293 D26 0.01504 -0.00010 -0.00364 0.00513 0.00148 0.01652 D27 -3.07260 -0.00008 -0.01087 0.02331 0.01243 -3.06017 D28 -0.01248 -0.00006 -0.00443 0.00920 0.00476 -0.00772 D29 -3.14031 0.00003 0.00039 0.00062 0.00099 -3.13932 D30 1.19978 0.00037 0.01338 -0.01722 -0.00385 1.19593 D31 -0.88251 -0.00077 0.01611 -0.03336 -0.01725 -0.89976 D32 -2.95027 0.00056 0.01085 -0.01051 0.00038 -2.94990 D33 -2.99960 0.00032 0.00684 -0.00019 0.00664 -2.99296 D34 1.20130 -0.00082 0.00957 -0.01632 -0.00676 1.19453 D35 -0.86647 0.00050 0.00431 0.00652 0.01086 -0.85560 D36 -0.90281 0.00040 0.00777 -0.00196 0.00579 -0.89701 D37 -2.98510 -0.00074 0.01051 -0.01809 -0.00761 -2.99270 D38 1.23032 0.00059 0.00525 0.00475 0.01002 1.24034 D39 -0.05120 -0.00074 -0.07127 -0.02810 -0.09938 -0.15058 D40 -3.07379 -0.00111 -0.06725 -0.05403 -0.12135 3.08804 D41 1.95610 -0.00061 -0.07275 -0.01904 -0.09173 1.86437 D42 -1.06649 -0.00097 -0.06874 -0.04497 -0.11370 -1.18019 D43 -2.20057 -0.00085 -0.06295 -0.05009 -0.11301 -2.31358 D44 1.06002 -0.00121 -0.05893 -0.07602 -0.13498 0.92505 D45 0.13860 -0.00047 -0.00337 -0.00076 -0.00415 0.13445 D46 -2.99961 -0.00040 0.00681 -0.02399 -0.01719 -3.01680 D47 -1.91736 0.00021 -0.00552 0.00659 0.00115 -1.91621 D48 1.22762 0.00028 0.00465 -0.01664 -0.01190 1.21572 D49 2.27852 -0.00021 -0.00887 0.01656 0.00761 2.28613 D50 -0.85968 -0.00014 0.00130 -0.00667 -0.00544 -0.86512 D51 -3.05471 0.00001 0.00741 -0.02411 -0.01670 -3.07141 D52 0.00570 -0.00012 -0.00888 0.01509 0.00622 0.01192 D53 -0.02960 0.00028 0.00286 0.00269 0.00547 -0.02413 D54 3.03081 0.00015 -0.01343 0.04189 0.02838 3.05920 D55 0.03027 -0.00058 -0.00448 -0.00244 -0.00697 0.02330 D56 3.10653 0.00031 -0.00403 0.01792 0.01386 3.12039 D57 -2.99249 -0.00111 -0.00053 -0.02862 -0.02918 -3.02167 D58 0.08378 -0.00022 -0.00008 -0.00825 -0.00835 0.07542 D59 3.13624 -0.00001 0.00758 -0.02103 -0.01344 3.12280 D60 -0.06265 -0.00006 -0.00384 0.00629 0.00243 -0.06022 D61 0.07317 0.00006 0.02300 -0.05837 -0.03539 0.03777 D62 -3.12572 0.00001 0.01158 -0.03105 -0.01952 3.13794 D63 -3.10112 -0.00017 -0.01078 0.02165 0.01087 -3.09025 D64 0.10419 -0.00002 0.00113 -0.00387 -0.00275 0.10145 D65 0.09845 -0.00012 0.00064 -0.00568 -0.00505 0.09340 D66 -2.97942 0.00003 0.01255 -0.03120 -0.01866 -2.99808 D67 -0.04332 0.00016 0.00265 -0.00106 0.00159 -0.04173 D68 3.03150 -0.00000 -0.00984 0.02570 0.01585 3.04735 D69 3.02748 0.00087 -0.00279 0.02961 0.02675 3.05423 D70 -0.04709 -0.00000 -0.00302 0.00821 0.00519 -0.04190 D71 0.07511 0.00006 -0.00030 0.00253 0.00221 0.07732 D72 -3.12780 0.00006 0.00792 -0.01813 -0.01021 -3.13800 D73 -3.06980 -0.00002 -0.01027 0.02528 0.01500 -3.05480 D74 0.01048 -0.00002 -0.00205 0.00462 0.00258 0.01306 D75 0.00405 0.00021 0.01074 -0.01977 -0.00903 -0.00498 D76 3.13100 0.00011 0.00556 -0.01053 -0.00497 3.12603 D77 -3.11120 0.00003 0.00628 -0.01490 -0.00863 -3.11983 D78 0.01575 -0.00007 0.00110 -0.00566 -0.00457 0.01118 D79 -2.97295 -0.00005 -0.00345 0.00689 0.00345 -2.96950 D80 0.16705 -0.00005 -0.00369 0.00769 0.00399 0.17105 D81 0.18396 0.00006 0.00195 -0.00271 -0.00076 0.18319 D82 -2.95923 0.00006 0.00170 -0.00192 -0.00022 -2.95944 D83 -3.13614 0.00000 0.00109 -0.00278 -0.00169 -3.13784 D84 0.02018 -0.00000 0.00275 -0.00720 -0.00445 0.01573 D85 0.00704 -0.00000 0.00133 -0.00357 -0.00224 0.00480 D86 -3.11982 -0.00001 0.00299 -0.00799 -0.00500 -3.12482 D87 3.13666 -0.00001 -0.00136 0.00336 0.00200 3.13865 D88 -0.00344 0.00000 -0.00249 0.00646 0.00397 0.00053 D89 -0.00649 -0.00000 -0.00159 0.00411 0.00253 -0.00396 D90 3.13660 0.00001 -0.00273 0.00722 0.00450 3.14110 D91 -0.00252 0.00000 -0.00014 0.00049 0.00035 -0.00217 D92 -3.13905 0.00000 0.00043 -0.00102 -0.00059 -3.13964 D93 3.12460 0.00001 -0.00181 0.00492 0.00311 3.12771 D94 -0.01193 0.00001 -0.00124 0.00341 0.00217 -0.00976 D95 -0.00264 0.00000 -0.00081 0.00211 0.00130 -0.00135 D96 3.14118 0.00000 0.00011 -0.00021 -0.00010 3.14109 D97 3.13392 0.00000 -0.00136 0.00356 0.00220 3.13613 D98 -0.00543 0.00000 -0.00043 0.00124 0.00081 -0.00462 D99 0.00319 -0.00000 0.00055 -0.00156 -0.00101 0.00218 D100 -3.14021 -0.00000 0.00144 -0.00374 -0.00230 3.14067 D101 -3.14064 -0.00001 -0.00037 0.00076 0.00039 -3.14026 D102 -0.00086 -0.00000 0.00051 -0.00142 -0.00091 -0.00177 D103 0.00142 0.00000 0.00066 -0.00158 -0.00092 0.00050 D104 3.14150 -0.00000 0.00181 -0.00472 -0.00290 3.13860 D105 -3.13835 0.00000 -0.00023 0.00060 0.00037 -3.13798 D106 0.00172 -0.00001 0.00092 -0.00254 -0.00161 0.00011 Item Value Threshold Converged? Maximum Force 0.002044 0.000002 NO RMS Force 0.000468 0.000001 NO Maximum Displacement 0.470131 0.000006 NO RMS Displacement 0.075943 0.000004 NO Predicted change in Energy=-4.947299D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.163216 5.317518 7.767750 2 9 0 0.044209 7.452334 1.169937 3 9 0 2.838607 10.145122 4.999437 4 8 0 2.678160 5.887793 5.053946 5 1 0 1.736461 5.706213 5.010786 6 7 0 4.819423 6.177252 1.553598 7 7 0 4.834345 8.182871 2.584960 8 7 0 4.678300 7.187186 3.487713 9 7 0 1.859203 7.707953 8.769055 10 7 0 -0.050507 9.180390 15.972994 11 6 0 4.919392 7.529573 1.440949 12 6 0 4.660157 6.001046 2.854924 13 6 0 4.396314 7.471700 4.871010 14 6 0 2.888649 7.279335 5.168614 15 6 0 2.043537 8.089287 4.121804 16 6 0 1.358995 7.401724 3.118086 17 6 0 0.683017 8.128099 2.146385 18 6 0 0.612420 9.527818 2.189901 19 6 0 1.330674 10.182177 3.168264 20 6 0 2.049855 9.485979 4.098264 21 6 0 2.527813 7.808345 6.494142 22 6 0 2.168645 7.089656 7.621738 23 6 0 1.764523 5.487553 9.399944 24 6 0 1.638150 6.833564 9.763468 25 6 0 1.281450 7.318876 11.104342 26 6 0 1.244639 6.452294 12.206812 27 6 0 0.901816 6.926927 13.462724 28 6 0 0.592878 8.285467 13.626972 29 6 0 0.630114 9.163220 12.533252 30 6 0 0.973206 8.676665 11.282996 31 6 0 0.238249 8.778870 14.920277 32 1 0 5.065515 8.042380 0.500872 33 1 0 4.534206 5.068026 3.380886 34 1 0 1.383768 6.322028 3.044765 35 1 0 -0.039582 10.041257 1.485066 36 1 0 2.548110 8.885020 6.623446 37 1 0 1.617082 4.613198 10.018112 38 1 0 1.493470 5.403463 12.097314 39 1 0 0.875844 6.255845 14.313237 40 1 0 0.389337 10.211507 12.667558 41 1 0 1.003209 9.342943 10.429019 42 1 0 4.704547 8.493021 5.077215 43 1 0 4.953581 6.784507 5.508465 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.251122 0.000000 3 F 5.605843 5.452050 0.000000 4 O 2.820481 4.946818 4.260700 0.000000 5 H 2.816746 4.545853 4.573704 0.960015 0.000000 6 N 6.812508 4.957389 5.616176 4.113542 4.656036 7 N 6.496653 5.047909 3.696363 4.001551 4.649231 8 N 5.304717 5.188178 3.797257 2.853431 3.628697 9 N 2.609447 7.817042 4.594458 4.217310 4.259884 10 N 9.335330 14.903881 11.388444 11.726570 11.637576 11 C 7.246938 4.883322 4.881967 4.557665 5.118537 12 C 5.553178 5.123709 5.009027 2.962572 3.644538 13 C 4.244800 5.713068 3.096794 2.343988 3.195512 14 C 3.336239 4.910213 2.871213 1.412035 1.956312 15 C 4.581479 3.621677 2.372516 2.473502 2.561957 16 C 5.158495 2.350853 3.640737 2.789218 2.568959 17 C 6.456787 1.348401 4.105467 4.177736 3.896161 18 C 7.158491 2.381349 3.637371 5.071470 4.881139 19 C 6.746355 3.619440 2.372432 4.879882 4.857345 20 C 5.554642 4.090652 1.367009 3.775584 3.900966 21 C 2.821210 5.885762 2.791284 2.405263 2.691754 22 C 1.778151 6.802242 4.081811 2.880561 2.986263 23 C 1.688764 8.634400 6.497004 4.458994 4.394691 24 C 2.560660 8.761980 5.924821 4.914845 4.885547 25 C 3.989459 10.012041 6.905235 6.372290 6.319742 26 C 4.672983 11.146916 8.253725 7.316908 7.251298 27 C 6.050954 12.333862 9.259329 8.656948 8.580328 28 C 6.753159 12.496915 9.106919 9.142976 9.066366 29 C 6.312672 11.506318 7.912013 8.418012 8.352389 30 C 5.005691 10.229173 6.717083 7.034610 6.981888 31 C 8.175885 13.815543 10.346573 10.566740 10.482551 32 H 8.285875 5.099934 5.442218 5.574243 6.072857 33 H 4.992837 5.543762 5.592108 2.629840 3.300186 34 H 4.891132 2.566513 4.533580 2.429160 2.090182 35 H 8.163219 2.609377 4.543739 6.113451 5.863244 36 H 3.766251 6.169511 2.075970 3.385796 3.655716 37 H 2.420425 9.424693 7.568448 5.233873 5.126622 38 H 4.381903 11.211860 8.641330 7.158709 7.097154 39 H 6.736556 13.223825 10.282305 9.440248 9.358331 40 H 7.148838 11.829093 8.050057 9.049878 8.985465 41 H 4.963065 9.498668 5.787274 6.605674 6.566636 42 H 4.876593 6.169976 2.493435 3.300606 4.071884 43 H 3.878475 6.585648 4.003244 2.487615 3.429324 6 7 8 9 10 6 N 0.000000 7 N 2.255313 0.000000 8 N 2.186478 1.353034 0.000000 9 N 7.947878 6.878957 6.009249 0.000000 10 N 15.513028 14.286227 13.498767 7.596829 0.000000 11 C 1.360682 1.320148 2.089162 7.943407 15.446858 12 C 1.322824 2.205353 1.344500 6.762826 14.296236 13 C 3.586062 2.433858 1.440130 4.656984 12.080889 14 C 4.243915 3.358181 2.456983 3.769171 11.357257 15 C 4.237583 3.187359 2.856192 4.666512 12.084132 16 C 3.990177 3.601731 3.346705 5.681324 13.053698 17 C 4.611622 4.174790 4.318190 6.739414 13.885982 18 C 5.415722 4.448550 4.867674 6.939139 13.803400 19 C 5.551390 4.075926 4.503178 6.145729 12.917909 20 C 5.009342 3.426597 3.544847 5.001401 12.062923 21 C 5.685149 4.554346 3.748206 2.373256 9.918613 22 C 6.684416 5.802603 4.837152 1.339546 8.890405 23 C 8.448269 7.945600 6.806858 2.310229 7.754764 24 C 8.829112 7.972909 6.982311 1.342489 6.849626 25 C 10.248769 9.270891 8.340801 2.436954 5.379881 26 C 11.240360 10.414458 9.399616 3.711138 4.827426 27 C 12.559337 11.634773 10.669133 4.853568 3.505207 28 C 12.964359 11.829058 10.986422 5.053361 2.592037 29 C 12.125144 10.844591 10.105162 4.218725 3.506475 30 C 10.756469 9.529326 8.758579 2.836070 4.826781 31 C 14.367452 13.177229 12.367337 6.450728 1.163104 32 H 2.155805 2.101570 3.130896 8.874408 16.335707 33 H 2.156551 3.228907 2.126739 6.569416 14.017572 34 H 3.748101 3.947232 3.434915 5.908834 13.317901 35 H 6.208475 5.330903 5.866406 7.880748 14.513486 36 H 6.180148 4.693533 4.153693 2.542384 9.708456 37 H 9.184185 8.851277 7.657845 3.346083 7.687699 38 H 11.082900 10.458080 9.351473 4.064695 5.627605 39 H 13.355388 12.527396 11.511648 5.814944 3.487963 40 H 12.626202 11.204117 10.574085 4.860722 3.490354 41 H 10.166523 8.806397 8.144649 2.482217 5.645565 42 H 4.218039 2.514831 2.057281 4.726732 11.908024 43 H 4.003464 3.242919 2.078790 4.589050 11.844304 11 12 13 14 15 11 C 0.000000 12 C 2.098314 0.000000 13 C 3.470199 2.509391 0.000000 14 C 4.252296 3.182047 1.548750 0.000000 15 C 3.971248 3.579446 2.545248 1.570366 0.000000 16 C 3.937710 3.595667 3.507556 2.561149 1.395991 17 C 4.336214 4.565525 4.652206 3.836545 2.398916 18 C 4.806654 5.409671 5.072851 4.371456 2.801734 19 C 4.785271 5.354016 4.432175 3.854241 2.407820 20 C 4.372996 4.528170 3.187527 2.592007 1.396904 21 C 5.597511 4.588805 2.497836 1.472100 2.437507 22 C 6.779549 5.487733 3.560192 2.563630 3.642039 23 C 8.801627 7.175351 5.601286 4.730570 5.891148 24 C 8.973032 7.586409 5.652507 4.782797 5.793924 25 C 10.327641 9.011394 6.969946 6.149595 7.066126 26 C 11.426642 9.966303 8.048989 7.274820 8.287662 27 C 12.689648 11.291935 9.291170 8.536039 9.481951 28 C 12.953349 11.738754 9.580981 8.821944 9.617230 29 C 12.004412 10.950371 8.703761 7.930189 8.596718 30 C 10.665556 9.580446 7.367711 6.557981 7.264523 31 C 14.323622 13.146951 10.953810 10.216074 10.970033 32 H 1.080772 3.142120 4.457759 5.206611 4.716535 33 H 3.157679 1.078437 2.831455 3.285379 3.985024 34 H 4.065837 3.297543 3.705719 2.773416 2.172214 35 H 5.558950 6.347232 6.143648 5.456306 3.886123 36 H 5.858199 5.194209 2.912793 2.193337 2.673200 37 H 9.642522 7.905548 6.510593 5.678275 6.857953 38 H 11.393656 9.788095 8.057517 7.312476 8.433563 39 H 13.552434 12.069751 10.150254 9.419292 10.420669 40 H 12.399634 11.500247 9.184147 8.430798 8.959359 41 H 9.970467 9.050329 6.775409 5.956948 6.514207 42 H 3.767866 3.339234 1.086565 2.186063 2.856009 43 H 4.135332 2.782299 1.090472 2.150418 3.477591 16 17 18 19 20 16 C 0.000000 17 C 1.388802 0.000000 18 C 2.437042 1.402173 0.000000 19 C 2.781049 2.383889 1.378865 0.000000 20 C 2.404611 2.742611 2.389523 1.366314 0.000000 21 C 3.595724 4.733762 5.015158 4.257897 2.963634 22 C 4.586480 5.767577 6.153968 5.486284 4.262785 23 C 6.579532 7.794630 8.344807 7.814189 6.646550 24 C 6.675465 7.785117 8.103706 7.403004 6.268918 25 C 7.987062 9.014319 9.208381 8.436957 7.373730 26 C 9.138897 10.214497 10.497479 9.778281 8.694836 27 C 10.365616 11.382013 11.572594 10.805391 9.775472 28 C 10.573771 11.482019 11.504365 10.654878 9.713922 29 C 9.606222 10.438452 10.349791 9.446273 8.559723 30 C 8.272851 9.157663 9.139968 8.260946 7.309893 31 C 11.935005 12.798189 12.757877 11.885810 10.995358 32 H 4.582416 4.682024 4.988928 5.063867 4.911152 33 H 3.949326 5.071459 6.057111 6.038407 5.119076 34 H 1.082466 2.135423 3.406296 3.862488 3.400605 35 H 3.404395 2.149340 1.088815 2.174997 3.391590 36 H 3.987695 4.908724 4.880205 3.886264 2.643095 37 H 7.446667 8.671280 9.297512 8.832665 7.679576 38 H 9.199874 10.348984 10.767702 10.128699 8.997850 39 H 11.264009 12.311573 12.559876 11.825117 10.777650 40 H 10.001377 10.729488 10.502310 9.545867 8.758796 41 H 7.572626 8.377374 8.250453 7.316428 6.418285 42 H 4.027633 4.989552 5.113989 4.228517 2.998616 43 H 4.360725 5.598798 6.114270 5.490552 4.209305 21 22 23 24 25 21 C 0.000000 22 C 1.384553 0.000000 23 C 3.796363 2.427358 0.000000 24 C 3.525648 2.221265 1.399952 0.000000 25 C 4.800723 3.601137 2.547955 1.469933 0.000000 26 C 6.009992 4.720479 3.013223 2.504026 1.402769 27 C 7.209847 5.979002 4.395707 3.772983 2.420685 28 C 7.406003 6.322646 5.202772 4.257614 2.787847 29 C 6.473623 5.548849 4.961353 3.757011 2.422319 30 C 5.109198 4.165631 3.787149 2.479543 1.403753 31 C 8.785430 7.736185 6.605782 5.686530 4.216778 32 H 6.512602 7.746371 9.829403 9.950063 11.281674 33 H 4.607313 5.260009 6.638991 7.227837 8.677472 34 H 3.926344 4.706800 6.421030 6.742948 8.121635 35 H 6.055432 7.158698 9.307863 9.035265 10.083994 36 H 1.084601 2.088998 4.457099 3.859564 4.912806 37 H 4.843218 3.489939 1.080911 2.235020 2.934831 38 H 6.184566 4.830103 2.712259 2.740978 2.167891 39 H 8.141100 6.866058 5.051779 4.649223 3.404639 40 H 6.961274 6.194529 5.906282 4.626421 3.406879 41 H 4.490286 3.783698 4.062342 2.672656 2.151819 42 H 2.686008 3.856790 6.030138 5.841024 7.030112 43 H 2.811434 3.509260 5.195747 5.394400 6.714458 26 27 28 29 30 26 C 0.000000 27 C 1.385684 0.000000 28 C 2.408770 1.402872 0.000000 29 C 2.798808 2.436954 1.402876 0.000000 30 C 2.423827 2.796050 2.406639 1.384770 0.000000 31 C 3.713310 2.448362 1.428932 2.449321 3.712199 32 H 12.415977 13.659803 13.869321 12.872732 11.550044 33 H 9.520211 10.876269 11.439767 10.760035 9.388628 34 H 9.164029 10.446629 10.791835 9.933366 8.577956 35 H 11.379179 12.411671 12.284490 11.103236 9.944208 36 H 6.228256 7.302064 7.296011 6.219479 4.922920 37 H 2.882948 4.210735 5.249611 5.291760 4.304215 38 H 1.083490 2.129633 3.384799 3.882163 3.412863 39 H 2.147471 1.083697 2.161110 3.417830 3.879718 40 H 3.882720 3.418097 2.161373 1.083936 2.147942 41 H 3.402160 3.879533 3.393159 2.144597 1.083560 42 H 8.183318 9.339710 9.489323 8.523067 7.243504 43 H 7.663842 8.927896 9.336958 8.584771 7.264218 31 32 33 34 35 31 C 0.000000 32 H 15.223803 0.000000 33 H 12.860139 4.174152 0.000000 34 H 12.180972 4.794399 3.407456 0.000000 35 H 13.497248 5.570114 7.017599 4.276827 0.000000 36 H 8.613021 6.673326 5.387784 4.553194 5.868218 37 H 6.579151 10.687789 7.264245 7.183461 10.247987 38 H 4.575814 12.417764 9.237680 9.099695 11.682431 39 H 2.672205 14.543950 11.589255 11.280108 13.406317 40 H 2.673952 13.213629 11.396386 10.426653 11.192010 41 H 4.590724 10.805642 8.967666 7.987363 9.031575 42 H 10.812743 4.612622 3.825851 4.457761 6.148766 43 H 10.714199 5.164374 2.765642 4.362026 7.192068 36 37 38 39 40 36 H 0.000000 37 H 5.535254 0.000000 38 H 6.572423 2.227752 0.000000 39 H 8.297104 4.657877 2.453229 0.000000 40 H 6.553713 6.314109 4.966041 4.311868 0.000000 41 H 4.132650 4.787084 4.306166 4.963219 2.478366 42 H 2.682297 6.999853 8.314937 10.245391 8.898738 43 H 3.382549 6.015292 7.569187 9.717585 9.155833 41 42 43 41 H 0.000000 42 H 6.562323 0.000000 43 H 6.809030 1.779611 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3413433 0.0580588 0.0549584 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.0638287548 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2815.0191117722 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 : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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 Initial guess from the checkpoint file: "/tmp/Gau-15847.chk" B after Tr= 0.003893 0.007896 -0.003982 Rot= 1.000000 -0.000341 0.000095 -0.000437 Ang= -0.06 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 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= 36729003. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 33. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 1962 727. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 33. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 1751 564. Error on total polarization charges = 0.00600 SCF Done: E(RAPFD) = -1753.57645066 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 0.001436603 -0.000293185 -0.002762377 2 9 0.000006359 0.001547712 0.001947648 3 9 0.002342162 0.000818550 -0.001153003 4 8 0.006684339 0.000770728 0.001087297 5 1 -0.006909048 0.000392027 -0.000549828 6 7 -0.000004425 -0.002947945 0.000650284 7 7 -0.000395159 0.004453843 0.002809006 8 7 0.000700033 0.003729696 -0.001510301 9 7 -0.000536143 -0.001742275 0.001119077 10 7 0.000226020 -0.000351999 -0.000851599 11 6 -0.001324839 -0.005128727 0.007423196 12 6 0.001362986 0.001122995 -0.006922839 13 6 -0.001714701 -0.000466912 -0.003505003 14 6 -0.001208891 0.003180143 -0.000575039 15 6 0.000821452 0.000937963 0.000813807 16 6 -0.000747112 0.000654062 0.000675129 17 6 0.000172404 0.000214446 -0.002617768 18 6 0.001209192 -0.001155203 -0.000051385 19 6 -0.001497677 -0.003140746 -0.001013865 20 6 0.000590975 -0.000687677 0.000674531 21 6 -0.000384041 -0.002097129 0.002906551 22 6 0.000905554 0.001240027 -0.001693947 23 6 -0.001581871 0.001217369 0.001861030 24 6 0.000520554 -0.000263141 0.000829553 25 6 0.000190283 -0.000460248 -0.000527931 26 6 -0.000495281 0.002298996 -0.000453591 27 6 -0.000132736 0.001834647 -0.001302658 28 6 -0.000257388 0.000162694 0.001022022 29 6 0.000347297 -0.002596023 0.000460830 30 6 0.000370734 -0.001528409 -0.000374568 31 6 -0.000465783 0.000662046 0.001931964 32 1 -0.000116927 -0.000022470 -0.000037171 33 1 -0.000205975 -0.001080106 -0.000572995 34 1 0.000503400 -0.000627917 -0.000503579 35 1 -0.000401793 0.000139008 -0.000168253 36 1 -0.000570862 -0.000788402 -0.000492821 37 1 -0.000454419 -0.000278948 0.000851148 38 1 0.000471642 -0.001050053 -0.000519687 39 1 -0.000201763 0.000046552 0.001119318 40 1 -0.000232619 0.000602810 0.000691195 41 1 0.000350963 -0.000028580 -0.001089796 42 1 -0.000481906 0.001691610 -0.000638040 43 1 0.001108406 -0.000981829 0.001014458 ------------------------------------------------------------------- Cartesian Forces: Max 0.007423196 RMS 0.001839584 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006727632 RMS 0.001475929 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= 9.29D-04 DEPred=-4.95D-04 R=-1.88D+00 Trust test=-1.88D+00 RLast= 3.08D-01 DXMaxT set to 1.50D-01 ITU= -1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00911 0.01148 0.01166 0.01210 Eigenvalues --- 0.01448 0.01532 0.01545 0.01585 0.01690 Eigenvalues --- 0.01690 0.01734 0.01792 0.01830 0.01931 Eigenvalues --- 0.02029 0.02062 0.02065 0.02113 0.02124 Eigenvalues --- 0.02132 0.02163 0.02166 0.02166 0.02177 Eigenvalues --- 0.02197 0.02200 0.02205 0.02239 0.02253 Eigenvalues --- 0.02255 0.02315 0.02447 0.02456 0.02516 Eigenvalues --- 0.02552 0.03117 0.04611 0.05536 0.06215 Eigenvalues --- 0.06850 0.07475 0.09186 0.12639 0.14823 Eigenvalues --- 0.15985 0.15995 0.15996 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16004 0.16126 Eigenvalues --- 0.16639 0.18318 0.20292 0.22002 0.22042 Eigenvalues --- 0.22155 0.22977 0.23462 0.23569 0.23650 Eigenvalues --- 0.23724 0.24092 0.24586 0.24861 0.24966 Eigenvalues --- 0.24972 0.24981 0.24997 0.24999 0.25000 Eigenvalues --- 0.26108 0.27011 0.27307 0.27863 0.29272 Eigenvalues --- 0.34346 0.34401 0.34894 0.35004 0.35255 Eigenvalues --- 0.35299 0.35316 0.35384 0.35455 0.35524 Eigenvalues --- 0.35735 0.35770 0.35814 0.35921 0.35964 Eigenvalues --- 0.40064 0.40995 0.41529 0.42327 0.42375 Eigenvalues --- 0.42681 0.43797 0.44353 0.45317 0.45379 Eigenvalues --- 0.46052 0.46515 0.46564 0.46842 0.47603 Eigenvalues --- 0.48090 0.48651 0.51523 0.51695 0.52111 Eigenvalues --- 0.53833 0.53992 0.54366 0.55726 0.56678 Eigenvalues --- 0.59677 0.62938 1.26181 RFO step: Lambda=-1.82399338D-04 EMin= 2.30463507D-03 Quartic linear search produced a step of -0.75450. Iteration 1 RMS(Cart)= 0.06290040 RMS(Int)= 0.00151182 Iteration 2 RMS(Cart)= 0.00230918 RMS(Int)= 0.00001495 Iteration 3 RMS(Cart)= 0.00000326 RMS(Int)= 0.00001481 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001481 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36022 0.00043 0.00589 -0.00174 0.00415 3.36437 R2 3.19130 0.00325 0.01207 -0.00054 0.01152 3.20282 R3 2.54811 -0.00219 -0.00705 0.00094 -0.00611 2.54200 R4 2.58327 0.00099 -0.00806 0.00265 -0.00542 2.57786 R5 1.81417 0.00673 0.00996 0.00110 0.01106 1.82522 R6 2.66836 -0.00116 0.00375 -0.00235 0.00140 2.66976 R7 2.57132 -0.00085 -0.00113 -0.00042 -0.00154 2.56978 R8 2.49978 -0.00589 -0.00632 -0.00176 -0.00808 2.49170 R9 2.55686 -0.00395 -0.00069 -0.00253 -0.00323 2.55363 R10 2.49472 0.00006 -0.00082 0.00022 -0.00060 2.49412 R11 2.54074 0.00388 0.00521 0.00118 0.00638 2.54712 R12 2.72145 -0.00179 -0.00405 -0.00027 -0.00432 2.71713 R13 2.53137 0.00097 -0.00272 0.00150 -0.00121 2.53017 R14 2.53694 0.00020 0.00290 -0.00081 0.00210 2.53903 R15 2.19795 -0.00095 -0.00060 -0.00008 -0.00069 2.19726 R16 2.04236 0.00001 0.00076 -0.00030 0.00046 2.04282 R17 2.03795 0.00068 0.00194 0.00002 0.00196 2.03991 R18 2.92671 -0.00075 -0.00214 0.00034 -0.00180 2.92492 R19 2.05331 0.00133 0.00233 -0.00010 0.00223 2.05554 R20 2.06069 0.00178 0.00357 0.00083 0.00440 2.06509 R21 2.96756 -0.00135 -0.00230 -0.00124 -0.00354 2.96402 R22 2.78187 0.00135 0.00050 -0.00004 0.00046 2.78233 R23 2.63804 0.00101 0.00119 0.00105 0.00224 2.64028 R24 2.63977 -0.00128 -0.00087 -0.00126 -0.00215 2.63761 R25 2.62445 0.00005 0.00070 -0.00022 0.00049 2.62495 R26 2.04556 0.00067 0.00146 -0.00006 0.00140 2.04696 R27 2.64972 -0.00270 -0.00007 -0.00232 -0.00238 2.64734 R28 2.60568 -0.00124 -0.00881 0.00189 -0.00692 2.59875 R29 2.05756 0.00042 0.00050 0.00026 0.00076 2.05832 R30 2.58196 0.00029 -0.00379 0.00135 -0.00246 2.57949 R31 2.61643 0.00041 0.00295 -0.00058 0.00237 2.61880 R32 2.04960 -0.00085 -0.00027 0.00019 -0.00007 2.04953 R33 2.64553 -0.00099 -0.00624 0.00120 -0.00504 2.64049 R34 2.04263 0.00077 0.00127 0.00041 0.00169 2.04431 R35 2.77777 -0.00008 -0.00018 -0.00002 -0.00019 2.77758 R36 2.65085 -0.00077 -0.00112 -0.00028 -0.00140 2.64945 R37 2.65271 -0.00158 -0.00141 -0.00092 -0.00233 2.65038 R38 2.61856 0.00138 0.00076 0.00090 0.00166 2.62023 R39 2.04750 0.00118 0.00274 0.00036 0.00310 2.05060 R40 2.65104 -0.00126 -0.00107 -0.00075 -0.00181 2.64923 R41 2.04789 0.00085 0.00200 0.00026 0.00226 2.05014 R42 2.65105 -0.00071 -0.00090 -0.00032 -0.00122 2.64983 R43 2.70029 0.00114 0.00115 0.00071 0.00186 2.70215 R44 2.61684 0.00170 0.00142 0.00093 0.00235 2.61919 R45 2.04834 0.00072 0.00187 0.00015 0.00202 2.05037 R46 2.04763 0.00085 0.00162 0.00039 0.00200 2.04964 A1 1.55053 0.00031 -0.00080 0.00088 0.00001 1.55055 A2 1.91375 -0.00303 -0.01566 -0.00123 -0.01689 1.89686 A3 1.79535 -0.00361 -0.00480 -0.00555 -0.01035 1.78501 A4 1.79410 -0.00498 -0.00583 -0.00635 -0.01218 1.78192 A5 1.91426 0.00159 -0.00003 0.00295 0.00292 1.91718 A6 2.11540 -0.00332 -0.00765 -0.00257 -0.01020 2.10519 A7 2.24430 0.00172 0.00586 0.00024 0.00614 2.25044 A8 1.95178 0.00167 0.00401 0.00107 0.00504 1.95682 A9 1.99912 0.00578 0.00794 0.00753 0.01547 2.01460 A10 2.15737 -0.00293 -0.00461 -0.00362 -0.00823 2.14914 A11 2.12665 -0.00285 -0.00332 -0.00391 -0.00724 2.11941 A12 1.92182 0.00122 0.00269 0.00142 0.00410 1.92592 A13 2.22570 -0.00165 -0.00507 -0.00206 -0.00712 2.21858 A14 2.13565 0.00043 0.00238 0.00064 0.00303 2.13868 A15 1.92906 0.00151 0.00386 0.00088 0.00472 1.93378 A16 1.88856 -0.00094 -0.00541 -0.00364 -0.00906 1.87950 A17 1.91446 -0.00014 0.00281 0.00151 0.00431 1.91876 A18 1.93524 -0.00128 -0.00562 -0.00206 -0.00769 1.92756 A19 1.88270 0.00034 0.00247 0.00252 0.00498 1.88769 A20 1.91392 0.00053 0.00199 0.00086 0.00286 1.91679 A21 1.82545 0.00297 0.00131 0.00149 0.00282 1.82827 A22 1.95404 -0.00115 -0.00679 0.00251 -0.00428 1.94976 A23 1.97222 -0.00337 -0.00903 -0.00337 -0.01241 1.95981 A24 1.90893 -0.00377 -0.00577 0.00054 -0.00520 1.90374 A25 1.94658 0.00052 0.01233 -0.00086 0.01147 1.95805 A26 1.85769 0.00451 0.00768 -0.00020 0.00748 1.86517 A27 2.08191 -0.00248 -0.00004 0.00185 0.00183 2.08374 A28 2.12292 0.00273 -0.00526 -0.00005 -0.00528 2.11764 A29 2.07436 -0.00032 0.00375 -0.00164 0.00213 2.07649 A30 2.07617 0.00093 0.00459 -0.00002 0.00460 2.08078 A31 2.12792 -0.00035 -0.00030 0.00161 0.00131 2.12923 A32 2.07765 -0.00057 -0.00530 -0.00160 -0.00690 2.07076 A33 2.06592 0.00100 0.00413 0.00012 0.00420 2.07012 A34 2.09313 -0.00044 -0.00052 -0.00071 -0.00128 2.09185 A35 2.12339 -0.00059 -0.00412 0.00034 -0.00377 2.11962 A36 2.05955 -0.00050 -0.01017 0.00228 -0.00789 2.05166 A37 2.07235 0.00020 0.00523 -0.00152 0.00370 2.07605 A38 2.15012 0.00029 0.00439 -0.00093 0.00345 2.15357 A39 2.11219 0.00240 0.02449 -0.00453 0.01992 2.13211 A40 2.06418 0.00156 0.00690 -0.00199 0.00495 2.06912 A41 2.10218 0.00033 0.01149 -0.00164 0.00988 2.11207 A42 2.11596 -0.00197 -0.01917 0.00369 -0.01549 2.10047 A43 2.22733 -0.00250 -0.00083 -0.00317 -0.00401 2.22332 A44 2.04822 0.00103 0.00100 -0.00041 0.00058 2.04880 A45 2.00760 0.00148 -0.00015 0.00362 0.00345 2.01105 A46 1.97031 -0.00133 -0.00265 -0.00078 -0.00346 1.96685 A47 2.19566 -0.00082 -0.00116 -0.00144 -0.00259 2.19307 A48 2.11516 0.00217 0.00428 0.00243 0.00672 2.12189 A49 1.94882 -0.00029 -0.00131 0.00009 -0.00129 1.94753 A50 2.09844 0.00076 0.00323 0.00065 0.00388 2.10232 A51 2.23562 -0.00046 -0.00191 -0.00047 -0.00238 2.23325 A52 2.00316 -0.00035 0.00079 -0.00100 -0.00027 2.00289 A53 2.09509 -0.00033 -0.00329 0.00065 -0.00264 2.09245 A54 2.18488 0.00067 0.00247 0.00029 0.00277 2.18765 A55 2.11686 0.00161 0.00423 0.00118 0.00541 2.12227 A56 2.08143 -0.00058 -0.00061 -0.00070 -0.00131 2.08012 A57 2.08490 -0.00103 -0.00363 -0.00048 -0.00411 2.08079 A58 2.10274 0.00067 0.00233 0.00029 0.00262 2.10536 A59 2.10895 -0.00078 -0.00362 -0.00041 -0.00403 2.10492 A60 2.07143 0.00011 0.00127 0.00012 0.00139 2.07282 A61 2.08553 0.00076 0.00265 0.00033 0.00298 2.08851 A62 2.10035 0.00039 0.00210 0.00057 0.00267 2.10301 A63 2.09731 -0.00115 -0.00475 -0.00090 -0.00565 2.09165 A64 2.10457 -0.00176 -0.00606 -0.00080 -0.00686 2.09771 A65 2.08864 0.00072 0.00236 0.00041 0.00277 2.09141 A66 2.08998 0.00104 0.00370 0.00039 0.00409 2.09407 A67 2.08361 0.00123 0.00443 0.00058 0.00501 2.08862 A68 2.09741 -0.00124 -0.00512 -0.00086 -0.00598 2.09143 A69 2.10216 0.00001 0.00069 0.00028 0.00097 2.10313 A70 2.10501 0.00012 0.00028 0.00007 0.00035 2.10536 A71 2.08103 -0.00083 -0.00405 -0.00060 -0.00465 2.07638 A72 2.09714 0.00071 0.00378 0.00053 0.00431 2.10144 A73 3.14153 -0.00005 -0.00021 -0.00278 -0.00300 3.13853 A74 3.14147 -0.00002 -0.00006 -0.00107 -0.00113 3.14034 D1 -0.01634 0.00045 0.00420 0.01341 0.01760 0.00126 D2 3.05679 0.00082 0.01311 0.01705 0.03012 3.08692 D3 0.01154 -0.00054 -0.00593 -0.01537 -0.02133 -0.00979 D4 3.12877 -0.00023 -0.00573 -0.00467 -0.01039 3.11837 D5 -2.90054 0.00154 0.00450 -0.00399 0.00050 -2.90003 D6 -0.83529 -0.00177 -0.00505 -0.00117 -0.00620 -0.84149 D7 1.26210 0.00086 -0.00631 -0.00201 -0.00833 1.25377 D8 0.00237 0.00016 0.00084 0.00263 0.00347 0.00584 D9 3.13474 0.00014 0.00131 0.00180 0.00311 3.13785 D10 -0.01069 -0.00012 -0.00158 -0.00182 -0.00338 -0.01407 D11 3.13460 -0.00023 -0.00373 -0.00121 -0.00492 3.12968 D12 -0.01305 0.00006 -0.00118 0.00101 -0.00018 -0.01324 D13 -3.02092 -0.00011 0.01051 -0.00347 0.00708 -3.01384 D14 0.00660 -0.00012 0.00024 -0.00229 -0.00205 0.00455 D15 -3.12595 -0.00009 -0.00022 -0.00147 -0.00169 -3.12764 D16 0.01563 0.00011 0.00190 0.00063 0.00254 0.01816 D17 -3.12944 0.00020 0.00392 0.00005 0.00398 -3.12546 D18 3.01079 -0.00021 -0.01246 0.00529 -0.00715 3.00365 D19 -0.13427 -0.00011 -0.01044 0.00471 -0.00571 -0.13998 D20 1.75945 -0.00105 -0.02652 -0.00202 -0.02855 1.73090 D21 -0.36266 0.00020 -0.01850 0.00231 -0.01620 -0.37886 D22 -2.44998 0.00021 -0.01929 0.00257 -0.01672 -2.46671 D23 -1.22083 -0.00112 -0.01151 -0.00759 -0.01910 -1.23993 D24 2.94025 0.00013 -0.00349 -0.00325 -0.00675 2.93350 D25 0.85293 0.00014 -0.00428 -0.00300 -0.00727 0.84565 D26 0.01652 -0.00019 -0.00112 -0.00737 -0.00851 0.00802 D27 -3.06017 -0.00042 -0.00938 -0.01066 -0.02006 -3.08023 D28 -0.00772 -0.00025 -0.00359 -0.00467 -0.00827 -0.01599 D29 -3.13932 -0.00001 -0.00075 0.00235 0.00158 -3.13773 D30 1.19593 0.00085 0.00291 0.02495 0.02786 1.22379 D31 -0.89976 0.00244 0.01302 0.02090 0.03392 -0.86584 D32 -2.94990 -0.00106 -0.00028 0.02132 0.02103 -2.92886 D33 -2.99296 -0.00017 -0.00501 0.01962 0.01461 -2.97835 D34 1.19453 0.00142 0.00510 0.01557 0.02068 1.21521 D35 -0.85560 -0.00208 -0.00820 0.01599 0.00779 -0.84781 D36 -0.89701 -0.00007 -0.00437 0.02103 0.01666 -0.88036 D37 -2.99270 0.00152 0.00574 0.01698 0.02272 -2.96998 D38 1.24034 -0.00199 -0.00756 0.01741 0.00983 1.25018 D39 -0.15058 0.00052 0.07498 -0.01225 0.06274 -0.08785 D40 3.08804 0.00136 0.09156 -0.01421 0.07738 -3.11776 D41 1.86437 0.00119 0.06921 -0.00863 0.06055 1.92493 D42 -1.18019 0.00202 0.08579 -0.01059 0.07520 -1.10499 D43 -2.31358 0.00236 0.08526 -0.00947 0.07578 -2.23780 D44 0.92505 0.00319 0.10184 -0.01143 0.09042 1.01547 D45 0.13445 0.00075 0.00313 -0.00695 -0.00382 0.13064 D46 -3.01680 0.00101 0.01297 -0.00143 0.01154 -3.00526 D47 -1.91621 -0.00115 -0.00086 -0.00602 -0.00689 -1.92311 D48 1.21572 -0.00088 0.00898 -0.00050 0.00846 1.22418 D49 2.28613 0.00035 -0.00574 -0.00607 -0.01179 2.27435 D50 -0.86512 0.00061 0.00410 -0.00055 0.00357 -0.86155 D51 -3.07141 0.00016 0.01260 -0.00024 0.01236 -3.05905 D52 0.01192 0.00016 -0.00469 -0.00049 -0.00519 0.00673 D53 -0.02413 -0.00047 -0.00413 0.00175 -0.00235 -0.02648 D54 3.05920 -0.00047 -0.02142 0.00150 -0.01990 3.03929 D55 0.02330 0.00135 0.00526 -0.00061 0.00467 0.02797 D56 3.12039 -0.00059 -0.01046 0.00092 -0.00952 3.11087 D57 -3.02167 0.00230 0.02202 -0.00275 0.01927 -3.00240 D58 0.07542 0.00036 0.00630 -0.00123 0.00508 0.08050 D59 3.12280 0.00076 0.01014 0.00679 0.01694 3.13975 D60 -0.06022 0.00010 -0.00183 -0.00050 -0.00232 -0.06254 D61 0.03777 0.00076 0.02670 0.00693 0.03364 0.07141 D62 3.13794 0.00009 0.01473 -0.00036 0.01438 -3.13087 D63 -3.09025 -0.00046 -0.00820 -0.00840 -0.01659 -3.10684 D64 0.10145 -0.00035 0.00207 -0.00486 -0.00278 0.09867 D65 0.09340 0.00019 0.00381 -0.00102 0.00279 0.09619 D66 -2.99808 0.00030 0.01408 0.00252 0.01659 -2.98149 D67 -0.04173 -0.00026 -0.00120 0.00149 0.00029 -0.04144 D68 3.04735 -0.00038 -0.01196 -0.00223 -0.01419 3.03316 D69 3.05423 -0.00204 -0.02018 0.00109 -0.01907 3.03516 D70 -0.04190 -0.00009 -0.00392 -0.00046 -0.00438 -0.04628 D71 0.07732 -0.00009 -0.00167 0.00058 -0.00108 0.07624 D72 -3.13800 0.00018 0.00770 0.00436 0.01207 -3.12593 D73 -3.05480 -0.00035 -0.01132 -0.00482 -0.01614 -3.07095 D74 0.01306 -0.00008 -0.00195 -0.00103 -0.00299 0.01007 D75 -0.00498 0.00058 0.00681 0.01513 0.02193 0.01696 D76 3.12603 0.00032 0.00375 0.00768 0.01142 3.13746 D77 -3.11983 0.00021 0.00651 0.00335 0.00987 -3.10996 D78 0.01118 -0.00004 0.00345 -0.00409 -0.00064 0.01054 D79 -2.96950 -0.00011 -0.00260 -0.00332 -0.00592 -2.97542 D80 0.17105 -0.00015 -0.00301 -0.00357 -0.00658 0.16447 D81 0.18319 0.00015 0.00058 0.00450 0.00507 0.18827 D82 -2.95944 0.00012 0.00016 0.00425 0.00441 -2.95503 D83 -3.13784 -0.00000 0.00128 -0.00020 0.00108 -3.13676 D84 0.01573 0.00006 0.00336 0.00015 0.00351 0.01924 D85 0.00480 0.00003 0.00169 0.00005 0.00174 0.00654 D86 -3.12482 0.00009 0.00377 0.00040 0.00417 -3.12065 D87 3.13865 -0.00002 -0.00151 -0.00010 -0.00161 3.13704 D88 0.00053 -0.00005 -0.00300 -0.00021 -0.00320 -0.00267 D89 -0.00396 -0.00005 -0.00191 -0.00034 -0.00225 -0.00621 D90 3.14110 -0.00009 -0.00339 -0.00045 -0.00384 3.13726 D91 -0.00217 0.00000 -0.00026 0.00018 -0.00008 -0.00225 D92 -3.13964 0.00003 0.00044 0.00034 0.00078 -3.13885 D93 3.12771 -0.00006 -0.00234 -0.00016 -0.00251 3.12520 D94 -0.00976 -0.00003 -0.00164 -0.00001 -0.00164 -0.01140 D95 -0.00135 -0.00002 -0.00098 -0.00013 -0.00111 -0.00246 D96 3.14109 0.00002 0.00007 0.00032 0.00040 3.14148 D97 3.13613 -0.00004 -0.00166 -0.00028 -0.00194 3.13418 D98 -0.00462 -0.00000 -0.00061 0.00017 -0.00044 -0.00506 D99 0.00218 0.00000 0.00076 -0.00016 0.00060 0.00278 D100 3.14067 0.00005 0.00174 0.00036 0.00209 -3.14042 D101 -3.14026 -0.00004 -0.00029 -0.00061 -0.00090 -3.14116 D102 -0.00177 0.00001 0.00068 -0.00010 0.00059 -0.00118 D103 0.00050 0.00003 0.00069 0.00040 0.00109 0.00159 D104 3.13860 0.00007 0.00219 0.00050 0.00269 3.14128 D105 -3.13798 -0.00001 -0.00028 -0.00012 -0.00040 -3.13838 D106 0.00011 0.00002 0.00122 -0.00002 0.00120 0.00131 Item Value Threshold Converged? Maximum Force 0.006728 0.000002 NO RMS Force 0.001476 0.000001 NO Maximum Displacement 0.346555 0.000006 NO RMS Displacement 0.063030 0.000004 NO Predicted change in Energy=-1.812561D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.195672 5.322041 7.770074 2 9 0 -0.087554 7.397724 1.299556 3 9 0 3.021996 10.133714 4.847964 4 8 0 2.700359 5.895523 5.085446 5 1 0 1.748530 5.733481 5.059699 6 7 0 4.792455 6.231928 1.513609 7 7 0 4.797259 8.227595 2.585882 8 7 0 4.681916 7.210723 3.468347 9 7 0 1.890997 7.704898 8.785288 10 7 0 -0.106427 9.177615 15.969120 11 6 0 4.863020 7.587598 1.433476 12 6 0 4.667557 6.033972 2.811217 13 6 0 4.422332 7.472980 4.858037 14 6 0 2.919954 7.287858 5.180951 15 6 0 2.068187 8.083017 4.131008 16 6 0 1.310493 7.381296 3.189952 17 6 0 0.636527 8.085790 2.200531 18 6 0 0.639546 9.486361 2.169685 19 6 0 1.428930 10.141091 3.085862 20 6 0 2.152425 9.472632 4.030833 21 6 0 2.566864 7.819144 6.507925 22 6 0 2.208269 7.097227 7.635182 23 6 0 1.753614 5.483322 9.398299 24 6 0 1.647880 6.825628 9.771714 25 6 0 1.278353 7.309436 11.109541 26 6 0 1.208820 6.443989 12.210383 27 6 0 0.852462 6.921027 13.462582 28 6 0 0.561628 8.282245 13.629489 29 6 0 0.633485 9.157822 12.536580 30 6 0 0.990367 8.670264 11.289197 31 6 0 0.193616 8.777992 14.919242 32 1 0 4.974583 8.119298 0.498898 33 1 0 4.567679 5.086621 3.318974 34 1 0 1.286390 6.298656 3.164527 35 1 0 -0.020525 9.999755 1.471743 36 1 0 2.579088 8.896349 6.633450 37 1 0 1.578181 4.607222 10.008193 38 1 0 1.445869 5.390743 12.100893 39 1 0 0.801804 6.249867 14.313443 40 1 0 0.408234 10.210439 12.672596 41 1 0 1.049379 9.336836 10.435616 42 1 0 4.732272 8.494885 5.065016 43 1 0 4.992512 6.779397 5.480974 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.168624 0.000000 3 F 5.689792 5.454002 0.000000 4 O 2.791203 4.935790 4.257007 0.000000 5 H 2.777651 4.503286 4.585695 0.965867 0.000000 6 N 6.834802 5.021891 5.429215 4.153077 4.699860 7 N 6.487399 5.119054 3.449907 4.010408 4.651357 8 N 5.315391 5.242754 3.633531 2.875992 3.649575 9 N 2.607967 7.748884 4.762440 4.197349 4.217439 10 N 9.348233 14.777160 11.592294 11.709164 11.589581 11 C 7.238782 4.956023 4.640129 4.569147 5.127113 12 C 5.586351 5.172622 4.864575 3.010175 3.696848 13 C 4.250236 5.745217 3.006751 2.346332 3.196207 14 C 3.330551 4.911456 2.867088 1.412777 1.950134 15 C 4.569686 3.624082 2.372580 2.468951 2.546559 16 C 5.099175 2.351255 3.640611 2.780674 2.530440 17 C 6.410074 1.345170 4.110153 4.168862 3.865844 18 C 7.150345 2.376594 3.642569 5.063865 4.864785 19 C 6.764094 3.607863 2.375482 4.862069 4.839959 20 C 5.586698 4.096659 1.364143 3.769370 3.899095 21 C 2.822468 5.860941 2.884415 2.396161 2.667774 22 C 1.780348 6.745462 4.201308 2.861363 2.950301 23 C 1.694859 8.523173 6.628763 4.434742 4.345809 24 C 2.562696 8.666976 6.088919 4.892230 4.837974 25 C 3.992900 9.905013 7.086902 6.349092 6.269392 26 C 4.684975 11.028886 8.432490 7.300015 7.206135 27 C 6.063466 12.208606 9.446686 8.639606 8.533559 28 C 6.765032 12.378653 9.305726 9.125310 9.019215 29 C 6.314525 11.396865 8.110004 8.392494 8.298987 30 C 5.004756 10.127892 6.910766 7.007838 6.928647 31 C 8.189166 13.692335 10.548382 10.549689 10.435391 32 H 8.271457 5.175611 5.175408 5.581550 6.074574 33 H 5.049171 5.575880 5.495461 2.694741 3.375819 34 H 4.794958 2.563940 4.533647 2.419040 2.030929 35 H 8.152392 2.608583 4.546839 6.107928 5.848425 36 H 3.770225 6.148762 2.217025 3.378754 3.629084 37 H 2.429288 9.295264 7.697706 5.210801 5.077900 38 H 4.395784 11.092710 8.808230 7.144581 7.056024 39 H 6.754214 13.094647 10.469422 9.427937 9.316368 40 H 7.150251 11.726176 8.250001 9.024255 8.932846 41 H 4.953553 9.408526 5.978970 6.572115 6.509490 42 H 4.880432 6.213950 2.378638 3.299359 4.065476 43 H 3.896944 6.608604 3.941456 2.488300 3.434360 6 7 8 9 10 6 N 0.000000 7 N 2.265498 0.000000 8 N 2.188895 1.351324 0.000000 9 N 7.966519 6.866747 6.025222 0.000000 10 N 15.544707 14.284948 13.530196 7.600397 0.000000 11 C 1.359868 1.319833 2.077386 7.930689 15.443720 12 C 1.318549 2.208978 1.347876 6.796382 14.345864 13 C 3.586419 2.423366 1.437846 4.678114 12.119059 14 C 4.250958 3.337928 2.458348 3.771461 11.362867 15 C 4.207011 3.139450 2.834007 4.672975 12.085859 16 C 4.031778 3.638497 3.387196 5.634669 12.982356 17 C 4.602218 4.180944 4.328773 6.714000 13.831779 18 C 5.316806 4.363976 4.817241 6.964621 13.823031 19 C 5.391367 3.906032 4.394914 6.215465 13.010148 20 C 4.879379 3.260851 3.439615 5.079181 12.153688 21 C 5.693479 4.530333 3.752686 2.378284 9.925026 22 C 6.700777 5.785848 4.847095 1.338906 8.896086 23 C 8.483119 7.950084 6.835437 2.308691 7.764228 24 C 8.856474 7.969961 7.006148 1.343598 6.856915 25 C 10.275789 9.267064 8.365514 2.435954 5.387320 26 C 11.283101 10.425409 9.437874 3.713021 4.830185 27 C 12.600649 11.643502 10.706697 4.854903 3.506336 28 C 12.996086 11.828136 11.016975 5.056366 2.592654 29 C 12.139348 10.826760 10.119972 4.214797 3.511437 30 C 10.768634 9.509789 8.770604 2.830658 4.833429 31 C 14.399401 13.176048 12.398555 6.454303 1.162741 32 H 2.150576 2.097302 3.119101 8.851243 16.317613 33 H 2.149789 3.233551 2.132411 6.625753 14.092895 34 H 3.875884 4.047448 3.528991 5.825463 13.197952 35 H 6.112532 5.252894 5.820488 7.899888 14.520924 36 H 6.181497 4.663724 4.157054 2.554101 9.718324 37 H 9.226548 8.863423 7.692917 3.344988 7.697989 38 H 11.135430 10.479264 9.397083 4.067761 5.631447 39 H 13.407511 12.546344 11.558313 5.819273 3.483942 40 H 12.632218 11.177522 10.582100 4.856695 3.492660 41 H 10.161362 8.768999 8.139933 2.468831 5.655166 42 H 4.211542 2.494348 2.049623 4.747352 11.949001 43 H 4.009954 3.242987 2.081629 4.625412 11.905957 11 12 13 14 15 11 C 0.000000 12 C 2.085696 0.000000 13 C 3.454701 2.514031 0.000000 14 C 4.231893 3.200310 1.547800 0.000000 15 C 3.915764 3.563307 2.538250 1.568491 0.000000 16 C 3.968402 3.637114 3.531920 2.561869 1.397176 17 C 4.324328 4.564220 4.665855 3.838443 2.403415 18 C 4.688821 5.343728 5.058697 4.370515 2.803066 19 C 4.587339 5.237610 4.384048 3.841027 2.395130 20 C 4.200826 4.431449 3.136137 2.585558 1.395766 21 C 5.574583 4.611443 2.506935 1.472344 2.442957 22 C 6.763825 5.518084 3.571526 2.562437 3.642889 23 C 8.805384 7.223845 5.629811 4.733152 5.882323 24 C 8.969054 7.628479 5.679865 4.786118 5.794415 25 C 10.322472 9.054043 6.999475 6.151706 7.065563 26 C 11.436902 10.023736 8.089652 7.283749 8.288619 27 C 12.697569 11.348718 9.332031 8.543681 9.481902 28 C 12.950955 11.787638 9.617604 8.827701 9.619280 29 C 11.984719 10.982480 8.726630 7.926536 8.594604 30 C 10.644475 9.609782 7.387266 6.553245 7.262660 31 C 14.320833 13.196593 10.991494 10.221924 10.971919 32 H 1.081013 3.128845 4.441262 5.180195 4.651955 33 H 3.145984 1.079475 2.843335 3.320753 3.985630 34 H 4.177343 3.409865 3.752486 2.777232 2.174681 35 H 5.446924 6.284882 6.131114 5.455184 3.886939 36 H 5.828285 5.211945 2.928416 2.193898 2.680437 37 H 9.653941 7.960925 6.544148 5.682291 6.845623 38 H 11.414765 9.853481 8.102715 7.325132 8.435323 39 H 13.571165 12.136386 10.198476 9.432199 10.423346 40 H 12.371024 11.525255 9.201847 8.424664 8.957683 41 H 9.931878 9.062648 6.779392 5.942126 6.508311 42 H 3.745443 3.337647 1.087747 2.180562 2.852955 43 H 4.129431 2.790853 1.092800 2.155003 3.474695 16 17 18 19 20 16 C 0.000000 17 C 1.389063 0.000000 18 C 2.433601 1.400913 0.000000 19 C 2.764295 2.374021 1.375202 0.000000 20 C 2.406162 2.751596 2.398513 1.365010 0.000000 21 C 3.574790 4.727678 5.031351 4.289154 3.006953 22 C 4.543872 5.743088 6.167699 5.528905 4.317059 23 C 6.507091 7.734894 8.337765 7.851566 6.699503 24 C 6.613787 7.741683 8.117085 7.465979 6.341838 25 C 7.919980 8.965775 9.223236 8.510015 7.453289 26 C 9.069567 10.159732 10.506936 9.847532 8.773146 27 C 10.293132 11.324181 11.582563 10.880139 9.856900 28 C 10.505067 11.430892 11.523154 10.741303 9.802135 29 C 9.538021 10.391495 10.372101 9.534968 8.646040 30 C 8.207417 9.114311 9.162674 8.345680 7.394459 31 C 11.864840 12.745232 12.777005 11.975514 11.084986 32 H 4.605646 4.659980 4.842824 4.832359 4.719180 33 H 3.986407 5.069505 6.009060 5.954305 5.057399 34 H 1.083207 2.132008 3.401408 3.845883 3.402150 35 H 3.402966 2.150839 1.089216 2.174000 3.398310 36 H 3.970189 4.907272 4.902564 3.931619 2.699585 37 H 7.365837 8.599229 9.280584 8.863670 7.728571 38 H 9.131565 10.292496 10.772795 10.190037 9.071212 39 H 11.192450 12.252369 12.568694 11.899306 10.860131 40 H 9.936733 10.687862 10.530381 9.641167 8.846843 41 H 7.509458 8.339795 8.277435 7.403362 6.500492 42 H 4.057649 5.014754 5.110418 4.187973 2.946377 43 H 4.378165 5.607368 6.102508 5.453133 4.174029 21 22 23 24 25 21 C 0.000000 22 C 1.385808 0.000000 23 C 3.804170 2.433102 0.000000 24 C 3.533260 2.225437 1.397285 0.000000 25 C 4.805718 3.602907 2.547335 1.469830 0.000000 26 C 6.021076 4.728433 3.021174 2.507095 1.402029 27 C 7.218936 5.985636 4.404255 3.776810 2.422612 28 C 7.412969 6.328302 5.211312 4.264283 2.794672 29 C 6.471066 5.545241 4.960388 3.756676 2.422566 30 C 5.105910 4.160475 3.783469 2.477450 1.402521 31 C 8.792153 7.742178 6.615834 5.694177 4.224587 32 H 6.480402 7.721637 9.824580 9.936079 11.265156 33 H 4.651812 5.314039 6.710778 7.292957 8.743770 34 H 3.889705 4.634041 6.304203 6.638018 8.009056 35 H 6.067353 7.167997 9.293871 9.041470 10.090196 36 H 1.084563 2.092322 4.469290 3.873465 4.923981 37 H 4.852403 3.496901 1.081803 2.232063 2.933398 38 H 6.199601 4.841065 2.721633 2.743133 2.166154 39 H 8.155009 6.877160 5.064797 4.655604 3.408045 40 H 6.955655 6.189325 5.905650 4.626963 3.408235 41 H 4.475813 3.768462 4.052351 2.665546 2.148710 42 H 2.688420 3.863909 6.059642 5.869659 7.061949 43 H 2.831867 3.534633 5.245541 5.440509 6.764368 26 27 28 29 30 26 C 0.000000 27 C 1.386564 0.000000 28 C 2.410789 1.401912 0.000000 29 C 2.793260 2.430778 1.402230 0.000000 30 C 2.419215 2.793286 2.410672 1.386016 0.000000 31 C 3.717005 2.450358 1.429916 2.452516 3.718016 32 H 12.415575 13.655945 13.853273 12.838593 11.515560 33 H 9.601122 10.957220 11.513783 10.817432 9.442676 34 H 9.047355 10.325965 10.675923 9.820208 8.468909 35 H 11.378626 12.410515 12.292255 11.116078 9.958507 36 H 6.244508 7.315748 7.306971 6.220987 4.924544 37 H 2.891328 4.220564 5.258608 5.290855 4.300558 38 H 1.085130 2.132627 3.388108 3.878231 3.409045 39 H 2.150862 1.084890 2.157785 3.412004 3.878135 40 H 3.878237 3.411985 2.158032 1.085007 2.150537 41 H 3.397614 3.877813 3.398660 2.149201 1.084621 42 H 8.226612 9.383446 9.528362 8.547737 7.264506 43 H 7.727468 8.992559 9.396253 8.627838 7.302602 31 32 33 34 35 31 C 0.000000 32 H 15.206507 0.000000 33 H 12.935412 4.161193 0.000000 34 H 12.062943 4.901335 3.501391 0.000000 35 H 13.504585 5.425279 6.971568 4.274539 0.000000 36 H 8.623157 6.631361 5.427180 4.522445 5.883767 37 H 6.590200 10.690974 7.342519 7.055626 10.222830 38 H 4.580904 12.429928 9.325250 8.983783 11.677848 39 H 2.669887 14.551581 11.679611 11.159548 13.403251 40 H 2.673085 13.169030 11.447478 10.318749 11.211037 41 H 4.598646 10.753046 9.004963 7.883872 9.051805 42 H 10.852895 4.587943 3.833017 4.506593 6.145350 43 H 10.775188 5.159142 2.778529 4.396860 7.181586 36 37 38 39 40 36 H 0.000000 37 H 5.548632 0.000000 38 H 6.592904 2.238482 0.000000 39 H 8.315340 4.672924 2.459328 0.000000 40 H 6.550627 6.313783 4.963164 4.305044 0.000000 41 H 4.121954 4.778239 4.301395 4.962682 2.485624 42 H 2.693949 7.035425 8.362996 10.296702 8.917158 43 H 3.410909 6.072208 7.637431 9.790553 9.192773 41 42 43 41 H 0.000000 42 H 6.566272 0.000000 43 H 6.829148 1.784277 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3412746 0.0578527 0.0550561 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2816.9569773670 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2816.9119947816 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 : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.99D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Lowest energy guess from the checkpoint file: "/tmp/Gau-15847.chk" B after Tr= 0.032511 -0.014345 0.009731 Rot= 0.999999 0.000211 -0.000037 -0.001233 Ang= 0.14 deg. B after Tr= 0.029475 -0.022621 0.013882 Rot= 0.999999 0.000557 -0.000134 -0.000829 Ang= 0.12 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 3.22D-15 for 611. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 1949 718. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3194. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 1711 193. Error on total polarization charges = 0.00601 SCF Done: E(RAPFD) = -1753.57755079 A.U. after 12 cycles NFock= 12 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 -0.000632367 -0.000063653 0.000019773 2 9 0.000068372 0.000133723 0.000089010 3 9 0.000354311 -0.000019375 0.000241565 4 8 0.000883226 0.000219793 -0.000450201 5 1 -0.000831822 0.000031785 -0.000221420 6 7 -0.000203236 0.000658890 0.000286353 7 7 -0.000092563 -0.000702914 -0.000201479 8 7 -0.000088962 -0.000210263 0.000789880 9 7 -0.000144121 -0.000305711 0.000299530 10 7 0.000059530 0.000022951 -0.000162651 11 6 0.000280531 0.000200527 -0.000938470 12 6 0.000195582 0.000041754 0.000213309 13 6 -0.000121880 0.000084563 -0.000335873 14 6 0.000050909 0.000207127 -0.000444516 15 6 0.000298356 -0.000202608 0.000524038 16 6 0.000034336 0.000073431 0.000090348 17 6 -0.000144792 0.000120348 -0.000095429 18 6 0.000139680 -0.000435176 0.000109196 19 6 -0.000037879 0.000246447 -0.000055118 20 6 -0.000398568 -0.000460686 -0.000246664 21 6 -0.000154200 0.000199426 0.000490033 22 6 0.000449393 0.000129275 -0.000129617 23 6 0.000648113 -0.000050613 0.000276813 24 6 -0.000467906 0.000255868 -0.000266238 25 6 0.000005629 -0.000117443 -0.000033741 26 6 -0.000037870 0.000259882 -0.000017178 27 6 0.000006682 0.000142529 -0.000203366 28 6 -0.000010256 0.000131296 0.000058323 29 6 0.000075511 -0.000298187 -0.000026365 30 6 0.000001211 -0.000044079 0.000026032 31 6 -0.000100201 -0.000079784 0.000298285 32 1 0.000020735 0.000064096 -0.000166515 33 1 -0.000100171 -0.000164921 0.000096507 34 1 0.000032753 -0.000152224 -0.000065847 35 1 -0.000016699 0.000045163 -0.000057238 36 1 0.000005180 -0.000048574 0.000011351 37 1 -0.000004429 -0.000008886 0.000151235 38 1 0.000058912 -0.000133556 -0.000055442 39 1 -0.000021145 -0.000013632 0.000113150 40 1 -0.000030315 0.000079828 0.000064235 41 1 0.000028118 0.000000103 -0.000100474 42 1 -0.000052461 0.000241260 -0.000076210 43 1 -0.000005228 -0.000077779 0.000101088 ------------------------------------------------------------------- Cartesian Forces: Max 0.000938470 RMS 0.000265505 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000893205 RMS 0.000207719 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= -1.71D-04 DEPred=-1.81D-04 R= 9.45D-01 TightC=F SS= 1.41D+00 RLast= 1.23D-01 DXNew= 2.5227D-01 3.7036D-01 Trust test= 9.45D-01 RLast= 1.23D-01 DXMaxT set to 2.52D-01 ITU= 1 -1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00260 0.00922 0.01147 0.01165 0.01205 Eigenvalues --- 0.01441 0.01545 0.01572 0.01670 0.01689 Eigenvalues --- 0.01692 0.01787 0.01794 0.01831 0.01973 Eigenvalues --- 0.02039 0.02064 0.02065 0.02117 0.02125 Eigenvalues --- 0.02132 0.02166 0.02167 0.02167 0.02186 Eigenvalues --- 0.02197 0.02200 0.02220 0.02241 0.02255 Eigenvalues --- 0.02258 0.02328 0.02451 0.02473 0.02514 Eigenvalues --- 0.02559 0.03176 0.04621 0.05519 0.06028 Eigenvalues --- 0.07191 0.07720 0.09232 0.12661 0.13747 Eigenvalues --- 0.15975 0.15986 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16010 0.16154 Eigenvalues --- 0.16362 0.17438 0.20250 0.22002 0.22062 Eigenvalues --- 0.22306 0.22982 0.23461 0.23577 0.23669 Eigenvalues --- 0.23791 0.24085 0.24614 0.24864 0.24948 Eigenvalues --- 0.24959 0.24995 0.24998 0.25000 0.25196 Eigenvalues --- 0.26360 0.27064 0.27851 0.28827 0.31213 Eigenvalues --- 0.34391 0.34423 0.34894 0.35005 0.35257 Eigenvalues --- 0.35301 0.35319 0.35387 0.35523 0.35538 Eigenvalues --- 0.35737 0.35770 0.35830 0.35937 0.36500 Eigenvalues --- 0.40063 0.40988 0.41552 0.42114 0.42304 Eigenvalues --- 0.42506 0.43815 0.44381 0.45322 0.45377 Eigenvalues --- 0.45744 0.46521 0.46579 0.46779 0.47792 Eigenvalues --- 0.47995 0.48480 0.51512 0.51856 0.52164 Eigenvalues --- 0.53842 0.54020 0.54255 0.55561 0.56779 Eigenvalues --- 0.59619 0.63381 1.26194 RFO step: Lambda=-5.84653019D-05 EMin= 2.60388995D-03 Quartic linear search produced a step of -0.14738. Iteration 1 RMS(Cart)= 0.02068644 RMS(Int)= 0.00011678 Iteration 2 RMS(Cart)= 0.00025373 RMS(Int)= 0.00000255 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000255 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36437 0.00020 0.00054 -0.00079 -0.00025 3.36412 R2 3.20282 0.00018 0.00066 -0.00097 -0.00031 3.20251 R3 2.54200 -0.00017 -0.00048 0.00087 0.00039 2.54239 R4 2.57786 0.00036 -0.00078 0.00247 0.00169 2.57955 R5 1.82522 0.00082 0.00032 0.00072 0.00104 1.82626 R6 2.66976 -0.00021 0.00053 -0.00178 -0.00125 2.66851 R7 2.56978 -0.00027 0.00001 -0.00045 -0.00045 2.56933 R8 2.49170 0.00038 -0.00004 0.00022 0.00018 2.49187 R9 2.55363 0.00035 0.00034 -0.00061 -0.00027 2.55336 R10 2.49412 0.00014 -0.00007 0.00036 0.00029 2.49441 R11 2.54712 -0.00018 0.00008 -0.00019 -0.00012 2.54700 R12 2.71713 -0.00006 -0.00016 0.00015 -0.00000 2.71713 R13 2.53017 0.00015 -0.00035 0.00113 0.00077 2.53094 R14 2.53903 -0.00027 0.00026 -0.00101 -0.00075 2.53828 R15 2.19726 -0.00015 -0.00002 -0.00007 -0.00009 2.19717 R16 2.04282 0.00018 0.00008 0.00016 0.00024 2.04306 R17 2.03991 0.00020 0.00009 0.00024 0.00033 2.04024 R18 2.92492 -0.00010 -0.00015 0.00009 -0.00006 2.92486 R19 2.05554 0.00020 0.00013 0.00017 0.00029 2.05584 R20 2.06509 0.00010 0.00005 0.00027 0.00032 2.06541 R21 2.96402 -0.00087 0.00007 -0.00280 -0.00273 2.96129 R22 2.78233 0.00082 0.00003 0.00166 0.00169 2.78402 R23 2.64028 -0.00003 -0.00010 0.00031 0.00022 2.64050 R24 2.63761 -0.00040 0.00015 -0.00113 -0.00099 2.63663 R25 2.62495 0.00002 0.00006 -0.00013 -0.00007 2.62488 R26 2.04696 0.00015 0.00008 0.00016 0.00024 2.04720 R27 2.64734 -0.00022 0.00034 -0.00141 -0.00107 2.64627 R28 2.59875 0.00003 -0.00070 0.00171 0.00101 2.59976 R29 2.05832 0.00007 -0.00001 0.00022 0.00020 2.05852 R30 2.57949 0.00004 -0.00038 0.00101 0.00064 2.58013 R31 2.61880 0.00033 0.00023 -0.00003 0.00020 2.61900 R32 2.04953 -0.00005 -0.00004 -0.00000 -0.00004 2.04948 R33 2.64049 -0.00006 -0.00048 0.00103 0.00055 2.64104 R34 2.04431 0.00009 0.00000 0.00026 0.00026 2.04457 R35 2.77758 -0.00006 -0.00001 -0.00011 -0.00012 2.77746 R36 2.64945 -0.00012 -0.00001 -0.00023 -0.00024 2.64921 R37 2.65038 -0.00008 0.00007 -0.00042 -0.00035 2.65003 R38 2.62023 0.00005 -0.00010 0.00041 0.00031 2.62054 R39 2.05060 0.00015 0.00008 0.00022 0.00030 2.05090 R40 2.64923 -0.00009 0.00006 -0.00038 -0.00033 2.64890 R41 2.05014 0.00010 0.00006 0.00014 0.00020 2.05034 R42 2.64983 -0.00006 0.00000 -0.00016 -0.00015 2.64968 R43 2.70215 0.00011 -0.00005 0.00042 0.00037 2.70252 R44 2.61919 0.00008 -0.00007 0.00042 0.00035 2.61955 R45 2.05037 0.00009 0.00007 0.00009 0.00016 2.05052 R46 2.04964 0.00008 0.00002 0.00020 0.00022 2.04985 A1 1.55055 0.00013 -0.00016 0.00097 0.00079 1.55134 A2 1.89686 -0.00029 -0.00057 -0.00044 -0.00101 1.89585 A3 1.78501 0.00057 0.00059 -0.00032 0.00026 1.78527 A4 1.78192 0.00070 0.00066 -0.00017 0.00048 1.78240 A5 1.91718 -0.00043 -0.00044 0.00013 -0.00030 1.91687 A6 2.10519 0.00041 0.00001 0.00075 0.00076 2.10595 A7 2.25044 0.00002 0.00024 -0.00039 -0.00015 2.25029 A8 1.95682 0.00032 0.00004 0.00097 0.00100 1.95782 A9 2.01460 -0.00076 -0.00073 0.00026 -0.00048 2.01412 A10 2.14914 0.00035 0.00031 -0.00012 0.00019 2.14933 A11 2.11941 0.00041 0.00042 -0.00012 0.00030 2.11971 A12 1.92592 -0.00008 -0.00008 0.00013 0.00005 1.92597 A13 2.21858 0.00005 0.00006 -0.00028 -0.00022 2.21836 A14 2.13868 0.00003 0.00002 0.00015 0.00017 2.13885 A15 1.93378 0.00003 0.00006 0.00003 0.00009 1.93387 A16 1.87950 0.00007 0.00028 -0.00013 0.00015 1.87965 A17 1.91876 -0.00007 -0.00009 -0.00058 -0.00066 1.91810 A18 1.92756 -0.00001 0.00003 -0.00005 -0.00002 1.92754 A19 1.88769 -0.00009 -0.00025 -0.00013 -0.00038 1.88731 A20 1.91679 0.00007 -0.00003 0.00086 0.00082 1.91761 A21 1.82827 -0.00006 -0.00016 0.00041 0.00025 1.82853 A22 1.94976 -0.00028 -0.00070 -0.00070 -0.00139 1.94837 A23 1.95981 0.00035 0.00006 0.00217 0.00223 1.96204 A24 1.90374 0.00003 -0.00036 -0.00017 -0.00053 1.90320 A25 1.95805 0.00000 0.00072 -0.00076 -0.00004 1.95801 A26 1.86517 -0.00006 0.00040 -0.00099 -0.00059 1.86458 A27 2.08374 0.00016 -0.00028 0.00115 0.00087 2.08462 A28 2.11764 -0.00026 -0.00025 -0.00029 -0.00053 2.11711 A29 2.07649 0.00010 0.00042 -0.00082 -0.00040 2.07609 A30 2.08078 -0.00013 0.00022 -0.00082 -0.00060 2.08018 A31 2.12923 0.00009 -0.00025 0.00104 0.00079 2.13001 A32 2.07076 0.00003 -0.00002 -0.00017 -0.00019 2.07057 A33 2.07012 0.00007 0.00019 -0.00013 0.00006 2.07018 A34 2.09185 -0.00007 0.00009 -0.00050 -0.00041 2.09144 A35 2.11962 0.00000 -0.00025 0.00057 0.00032 2.11995 A36 2.05166 0.00014 -0.00082 0.00247 0.00165 2.05331 A37 2.07605 -0.00005 0.00048 -0.00133 -0.00085 2.07520 A38 2.15357 -0.00009 0.00035 -0.00113 -0.00078 2.15279 A39 2.13211 -0.00025 0.00185 -0.00508 -0.00323 2.12888 A40 2.06912 -0.00034 0.00062 -0.00258 -0.00196 2.06716 A41 2.11207 0.00020 0.00079 -0.00131 -0.00052 2.11155 A42 2.10047 0.00013 -0.00146 0.00383 0.00237 2.10283 A43 2.22332 0.00089 0.00043 0.00160 0.00203 2.22535 A44 2.04880 -0.00043 0.00011 -0.00169 -0.00158 2.04722 A45 2.01105 -0.00046 -0.00054 0.00008 -0.00045 2.01060 A46 1.96685 -0.00037 -0.00001 -0.00117 -0.00118 1.96566 A47 2.19307 0.00073 0.00016 0.00167 0.00183 2.19490 A48 2.12189 -0.00036 -0.00015 -0.00033 -0.00048 2.12141 A49 1.94753 -0.00011 -0.00006 -0.00023 -0.00031 1.94722 A50 2.10232 0.00017 0.00006 0.00062 0.00068 2.10300 A51 2.23325 -0.00006 -0.00002 -0.00049 -0.00051 2.23273 A52 2.00289 0.00003 0.00019 -0.00045 -0.00026 2.00262 A53 2.09245 -0.00001 -0.00025 0.00060 0.00035 2.09281 A54 2.18765 -0.00001 0.00007 -0.00010 -0.00002 2.18763 A55 2.12227 0.00007 0.00003 0.00036 0.00039 2.12266 A56 2.08012 -0.00001 0.00007 -0.00028 -0.00021 2.07992 A57 2.08079 -0.00006 -0.00010 -0.00008 -0.00018 2.08061 A58 2.10536 0.00005 0.00007 0.00005 0.00012 2.10548 A59 2.10492 -0.00007 -0.00011 -0.00013 -0.00024 2.10467 A60 2.07282 0.00002 0.00004 0.00008 0.00013 2.07295 A61 2.08851 0.00008 0.00008 0.00014 0.00022 2.08873 A62 2.10301 0.00002 0.00002 0.00024 0.00026 2.10327 A63 2.09165 -0.00010 -0.00009 -0.00038 -0.00047 2.09118 A64 2.09771 -0.00016 -0.00017 -0.00028 -0.00046 2.09725 A65 2.09141 0.00003 0.00005 0.00006 0.00012 2.09153 A66 2.09407 0.00013 0.00012 0.00022 0.00034 2.09440 A67 2.08862 0.00011 0.00013 0.00021 0.00034 2.08896 A68 2.09143 -0.00011 -0.00012 -0.00035 -0.00047 2.09096 A69 2.10313 0.00000 -0.00001 0.00014 0.00013 2.10326 A70 2.10536 -0.00001 0.00000 -0.00004 -0.00004 2.10532 A71 2.07638 -0.00006 -0.00011 -0.00018 -0.00029 2.07609 A72 2.10144 0.00007 0.00010 0.00022 0.00033 2.10177 A73 3.13853 0.00017 0.00040 0.00618 0.00658 3.14511 A74 3.14034 0.00005 0.00015 0.00163 0.00178 3.14212 D1 0.00126 -0.00032 -0.00177 -0.00922 -0.01099 -0.00974 D2 3.08692 -0.00023 -0.00188 -0.00565 -0.00753 3.07939 D3 -0.00979 0.00035 0.00198 0.00975 0.01174 0.00195 D4 3.11837 0.00009 0.00041 0.00316 0.00357 3.12195 D5 -2.90003 0.00022 0.00080 0.00558 0.00639 -2.89364 D6 -0.84149 0.00008 -0.00007 0.00526 0.00519 -0.83630 D7 1.25377 0.00006 -0.00001 0.00501 0.00500 1.25877 D8 0.00584 -0.00012 -0.00035 -0.00232 -0.00267 0.00317 D9 3.13785 -0.00002 -0.00020 0.00020 0.00000 3.13786 D10 -0.01407 0.00009 0.00019 0.00198 0.00217 -0.01190 D11 3.12968 -0.00001 -0.00000 -0.00071 -0.00071 3.12897 D12 -0.01324 -0.00002 -0.00020 -0.00029 -0.00050 -0.01373 D13 -3.01384 -0.00002 0.00101 -0.00357 -0.00256 -3.01640 D14 0.00455 0.00009 0.00035 0.00165 0.00200 0.00655 D15 -3.12764 -0.00001 0.00021 -0.00083 -0.00062 -3.12826 D16 0.01816 -0.00006 -0.00000 -0.00114 -0.00114 0.01702 D17 -3.12546 0.00004 0.00018 0.00140 0.00158 -3.12388 D18 3.00365 -0.00002 -0.00138 0.00261 0.00123 3.00488 D19 -0.13998 0.00008 -0.00120 0.00515 0.00396 -0.13603 D20 1.73090 0.00008 -0.00097 0.00514 0.00416 1.73506 D21 -0.37886 0.00004 -0.00123 0.00526 0.00403 -0.37483 D22 -2.46671 -0.00005 -0.00130 0.00463 0.00332 -2.46338 D23 -1.23993 0.00011 0.00057 0.00109 0.00166 -1.23828 D24 2.93350 0.00006 0.00031 0.00121 0.00152 2.93502 D25 0.84565 -0.00002 0.00024 0.00058 0.00082 0.84647 D26 0.00802 0.00020 0.00104 0.00600 0.00703 0.01505 D27 -3.08023 0.00007 0.00113 0.00252 0.00365 -3.07659 D28 -0.01599 0.00008 0.00052 0.00162 0.00214 -0.01385 D29 -3.13773 -0.00004 -0.00038 -0.00141 -0.00179 -3.13953 D30 1.22379 -0.00042 -0.00354 -0.02503 -0.02857 1.19522 D31 -0.86584 -0.00008 -0.00246 -0.02435 -0.02681 -0.89265 D32 -2.92886 -0.00003 -0.00316 -0.02255 -0.02570 -2.95456 D33 -2.97835 -0.00032 -0.00313 -0.02520 -0.02833 -3.00668 D34 1.21521 0.00002 -0.00205 -0.02452 -0.02657 1.18864 D35 -0.84781 0.00007 -0.00275 -0.02271 -0.02546 -0.87328 D36 -0.88036 -0.00030 -0.00331 -0.02426 -0.02757 -0.90792 D37 -2.96998 0.00004 -0.00223 -0.02358 -0.02581 -2.99579 D38 1.25018 0.00009 -0.00293 -0.02178 -0.02470 1.22547 D39 -0.08785 0.00016 0.00540 -0.00611 -0.00071 -0.08855 D40 -3.11776 0.00019 0.00648 -0.00653 -0.00004 -3.11780 D41 1.92493 -0.00006 0.00459 -0.00611 -0.00152 1.92341 D42 -1.10499 -0.00003 0.00567 -0.00653 -0.00085 -1.10584 D43 -2.23780 -0.00007 0.00549 -0.00770 -0.00222 -2.24002 D44 1.01547 -0.00004 0.00657 -0.00812 -0.00155 1.01391 D45 0.13064 0.00013 0.00117 -0.00096 0.00022 0.13085 D46 -3.00526 0.00011 0.00083 -0.00054 0.00029 -3.00497 D47 -1.92311 -0.00003 0.00085 -0.00243 -0.00159 -1.92470 D48 1.22418 -0.00006 0.00051 -0.00202 -0.00151 1.22266 D49 2.27435 -0.00004 0.00062 -0.00115 -0.00053 2.27381 D50 -0.86155 -0.00006 0.00028 -0.00073 -0.00046 -0.86201 D51 -3.05905 0.00004 0.00064 -0.00004 0.00060 -3.05845 D52 0.00673 0.00001 -0.00015 0.00077 0.00062 0.00734 D53 -0.02648 -0.00001 -0.00046 0.00040 -0.00006 -0.02654 D54 3.03929 -0.00004 -0.00125 0.00120 -0.00004 3.03925 D55 0.02797 0.00005 0.00034 0.00061 0.00095 0.02892 D56 3.11087 -0.00004 -0.00064 -0.00061 -0.00125 3.10962 D57 -3.00240 0.00008 0.00146 0.00007 0.00153 -3.00087 D58 0.08050 -0.00001 0.00048 -0.00115 -0.00066 0.07983 D59 3.13975 -0.00000 -0.00052 0.00205 0.00153 3.14128 D60 -0.06254 0.00003 -0.00002 0.00101 0.00099 -0.06155 D61 0.07141 0.00003 0.00026 0.00122 0.00148 0.07289 D62 -3.13087 0.00006 0.00076 0.00018 0.00094 -3.12994 D63 -3.10684 0.00002 0.00084 -0.00234 -0.00149 -3.10833 D64 0.09867 -0.00000 0.00081 -0.00258 -0.00177 0.09690 D65 0.09619 -0.00002 0.00033 -0.00130 -0.00096 0.09523 D66 -2.98149 -0.00004 0.00030 -0.00154 -0.00124 -2.98273 D67 -0.04144 -0.00001 -0.00028 0.00043 0.00016 -0.04129 D68 3.03316 0.00001 -0.00025 0.00069 0.00045 3.03361 D69 3.03516 -0.00009 -0.00113 -0.00053 -0.00166 3.03350 D70 -0.04628 0.00002 -0.00012 0.00075 0.00063 -0.04564 D71 0.07624 -0.00006 -0.00017 -0.00167 -0.00183 0.07440 D72 -3.12593 0.00004 -0.00028 0.00218 0.00190 -3.12403 D73 -3.07095 -0.00004 0.00017 -0.00208 -0.00191 -3.07285 D74 0.01007 0.00006 0.00006 0.00177 0.00183 0.01190 D75 0.01696 -0.00033 -0.00190 -0.00882 -0.01072 0.00624 D76 3.13746 -0.00021 -0.00095 -0.00559 -0.00654 3.13092 D77 -3.10996 -0.00005 -0.00018 -0.00162 -0.00181 -3.11176 D78 0.01054 0.00008 0.00077 0.00161 0.00238 0.01292 D79 -2.97542 0.00008 0.00036 0.00267 0.00303 -2.97239 D80 0.16447 0.00007 0.00038 0.00214 0.00252 0.16699 D81 0.18827 -0.00005 -0.00064 -0.00071 -0.00135 0.18692 D82 -2.95503 -0.00007 -0.00062 -0.00124 -0.00185 -2.95689 D83 -3.13676 -0.00000 0.00009 -0.00033 -0.00024 -3.13700 D84 0.01924 0.00000 0.00014 -0.00026 -0.00012 0.01912 D85 0.00654 0.00001 0.00007 0.00019 0.00026 0.00681 D86 -3.12065 0.00001 0.00012 0.00026 0.00039 -3.12026 D87 3.13704 0.00001 -0.00006 0.00037 0.00031 3.13736 D88 -0.00267 0.00000 -0.00011 0.00035 0.00024 -0.00243 D89 -0.00621 -0.00000 -0.00004 -0.00014 -0.00018 -0.00640 D90 3.13726 -0.00001 -0.00010 -0.00016 -0.00025 3.13700 D91 -0.00225 -0.00001 -0.00004 -0.00014 -0.00018 -0.00242 D92 -3.13885 -0.00000 -0.00003 0.00003 -0.00000 -3.13886 D93 3.12520 -0.00001 -0.00009 -0.00021 -0.00030 3.12490 D94 -0.01140 -0.00001 -0.00008 -0.00005 -0.00012 -0.01153 D95 -0.00246 0.00000 -0.00003 0.00003 0.00001 -0.00245 D96 3.14148 0.00000 -0.00004 0.00022 0.00017 -3.14153 D97 3.13418 -0.00000 -0.00004 -0.00013 -0.00017 3.13402 D98 -0.00506 -0.00000 -0.00005 0.00005 0.00000 -0.00506 D99 0.00278 0.00000 0.00006 0.00001 0.00007 0.00286 D100 -3.14042 0.00000 0.00003 0.00006 0.00009 -3.14033 D101 -3.14116 0.00000 0.00008 -0.00017 -0.00009 -3.14125 D102 -0.00118 -0.00000 0.00005 -0.00013 -0.00008 -0.00126 D103 0.00159 -0.00000 -0.00003 0.00004 0.00002 0.00161 D104 3.14128 0.00000 0.00003 0.00006 0.00009 3.14137 D105 -3.13838 0.00000 0.00000 -0.00000 0.00000 -3.13838 D106 0.00131 0.00000 0.00006 0.00001 0.00007 0.00138 Item Value Threshold Converged? Maximum Force 0.000893 0.000002 NO RMS Force 0.000208 0.000001 NO Maximum Displacement 0.129390 0.000006 NO RMS Displacement 0.020693 0.000004 NO Predicted change in Energy=-3.471614D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.192960 5.323947 7.764954 2 9 0 -0.089709 7.420691 1.294497 3 9 0 3.010275 10.143434 4.860830 4 8 0 2.701973 5.907542 5.071674 5 1 0 1.750077 5.743695 5.039928 6 7 0 4.810093 6.184318 1.536520 7 7 0 4.797113 8.201571 2.566634 8 7 0 4.684163 7.203039 3.469886 9 7 0 1.884428 7.704361 8.782674 10 7 0 -0.105154 9.175189 15.968221 11 6 0 4.873863 7.538118 1.428081 12 6 0 4.681242 6.012746 2.837589 13 6 0 4.418159 7.492068 4.853034 14 6 0 2.916785 7.299317 5.175999 15 6 0 2.062612 8.095645 4.131064 16 6 0 1.308302 7.396692 3.185072 17 6 0 0.632807 8.105280 2.199675 18 6 0 0.631772 9.505441 2.176901 19 6 0 1.417646 10.159434 3.097413 20 6 0 2.141377 9.485610 4.038872 21 6 0 2.561964 7.824400 6.505970 22 6 0 2.205065 7.099128 7.631740 23 6 0 1.764863 5.482410 9.397013 24 6 0 1.647864 6.824348 9.769489 25 6 0 1.278339 7.306051 11.108005 26 6 0 1.218862 6.441320 12.209837 27 6 0 0.862493 6.916778 13.462816 28 6 0 0.561687 8.275656 13.629676 29 6 0 0.623679 9.150480 12.535664 30 6 0 0.980566 8.664613 11.287415 31 6 0 0.193844 8.769686 14.920354 32 1 0 4.986232 8.050827 0.482903 33 1 0 4.583781 5.075414 3.364425 34 1 0 1.287770 6.314046 3.152448 35 1 0 -0.029053 10.020146 1.480473 36 1 0 2.571551 8.901276 6.634321 37 1 0 1.597535 4.605553 10.008340 38 1 0 1.464005 5.389753 12.100469 39 1 0 0.819575 6.246186 14.314682 40 1 0 0.390768 10.201511 12.671703 41 1 0 1.032086 9.330758 10.432869 42 1 0 4.717790 8.521158 5.039378 43 1 0 4.992948 6.816365 5.491490 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.174519 0.000000 3 F 5.685895 5.453619 0.000000 4 O 2.802398 4.934589 4.252327 0.000000 5 H 2.792508 4.497264 4.580162 0.966416 0.000000 6 N 6.810507 5.059175 5.474027 4.125298 4.672442 7 N 6.487285 5.109709 3.496707 3.990915 4.630633 8 N 5.308925 5.250670 3.658216 2.858865 3.633672 9 N 2.607167 7.749225 4.753680 4.203387 4.227341 10 N 9.349170 14.778250 11.576594 11.717176 11.603647 11 C 7.228122 4.966757 4.695146 4.544409 5.101317 12 C 5.562815 5.208207 4.893692 2.986588 3.676195 13 C 4.258114 5.743619 3.001990 2.346022 3.195372 14 C 3.335970 4.911191 2.863053 1.412114 1.949278 15 C 4.572139 3.624108 2.371511 2.466034 2.540744 16 C 5.104332 2.351443 3.639982 2.778337 2.523501 17 C 6.414220 1.345377 4.109522 4.166519 3.859069 18 C 7.151821 2.375995 3.642497 5.060664 4.857805 19 C 6.765278 3.608786 2.376208 4.860637 4.835559 20 C 5.586214 4.095513 1.365039 3.766101 3.893219 21 C 2.823734 5.861211 2.878434 2.398156 2.671661 22 C 1.780214 6.747595 4.194533 2.867183 2.960018 23 C 1.694696 8.535053 6.622171 4.446062 4.364937 24 C 2.562517 8.671809 6.080085 4.901137 4.852526 25 C 3.992651 9.909068 7.076549 6.357662 6.283714 26 C 4.685550 11.037036 8.421563 7.310124 7.223328 27 C 6.064065 12.215916 9.434958 8.649481 8.550379 28 C 6.765249 12.381919 9.293914 9.133903 9.033652 29 C 6.313848 11.395829 8.098449 8.399233 8.310296 30 C 5.003767 10.126758 6.899828 7.014280 6.939381 31 C 8.189587 13.695407 10.536294 10.558366 10.449943 32 H 8.262355 5.178894 5.239242 5.555928 6.046655 33 H 5.014224 5.623738 5.513617 2.673637 3.359135 34 H 4.803632 2.563999 4.533189 2.418397 2.025243 35 H 8.153915 2.606805 4.547475 6.104813 5.841495 36 H 3.770802 6.147207 2.209232 3.379545 3.631423 37 H 2.429692 9.311436 7.691607 5.223565 5.099388 38 H 4.396862 11.104402 8.797773 7.155741 7.075192 39 H 6.755416 13.104635 10.457677 9.438819 9.334848 40 H 7.149456 11.721972 8.238624 9.029966 8.942250 41 H 4.951761 9.403011 5.968357 6.576424 6.516621 42 H 4.901600 6.192513 2.362048 3.300841 4.064680 43 H 3.903317 6.619166 3.924043 2.500154 3.445394 6 7 8 9 10 6 N 0.000000 7 N 2.265085 0.000000 8 N 2.188962 1.351180 0.000000 9 N 7.960954 6.882595 6.026239 0.000000 10 N 15.536375 14.303241 13.529054 7.599595 0.000000 11 C 1.359632 1.319986 2.077795 7.940680 15.455946 12 C 1.318643 2.208574 1.347815 6.784377 14.329136 13 C 3.586514 2.423763 1.437843 4.680485 12.117782 14 C 4.251311 3.340432 2.458397 3.773318 11.363233 15 C 4.234794 3.152167 2.847179 4.671438 12.082339 16 C 4.055874 3.633469 3.393384 5.635577 12.983443 17 C 4.645383 4.181551 4.340617 6.712911 13.829756 18 C 5.375714 4.382012 4.836810 6.960552 13.814943 19 C 5.454047 3.941542 4.421441 6.210271 12.997898 20 C 4.927711 3.296843 3.464049 5.073710 12.143008 21 C 5.695558 4.544944 3.756011 2.378413 9.923324 22 C 6.691394 5.795636 4.845384 1.339315 8.896294 23 C 8.458927 7.952512 6.827423 2.308413 7.766232 24 C 8.842573 7.980954 7.003393 1.343201 6.857391 25 C 10.263766 9.281097 8.363678 2.435808 5.387896 26 C 11.264221 10.435216 9.432670 3.712640 4.832443 27 C 12.583981 11.655845 10.702605 4.854726 3.509105 28 C 12.987188 11.846316 11.016652 5.056623 2.592804 29 C 12.136941 10.848942 10.122667 4.214936 3.509167 30 C 10.765551 9.530606 8.773060 2.830685 4.832124 31 C 14.391695 13.195728 12.398813 6.454774 1.162694 32 H 2.150579 2.097719 3.119625 8.867212 16.339568 33 H 2.149912 3.233394 2.132601 6.599644 14.058803 34 H 3.877474 4.027581 3.525132 5.829960 13.204939 35 H 6.175277 5.270563 5.840228 7.895975 14.512567 36 H 6.195200 4.689221 4.166628 2.553462 9.713983 37 H 9.196997 8.862710 7.682811 3.344723 7.700708 38 H 11.109665 10.483794 9.388524 4.067177 5.634828 39 H 13.386914 12.556312 11.552497 5.819217 3.488319 40 H 12.635686 11.203930 10.587611 4.857090 3.488023 41 H 10.164568 8.793642 8.145427 2.468764 5.653109 42 H 4.211811 2.494573 2.049847 4.765225 11.963618 43 H 4.009327 3.242211 2.081285 4.613386 11.887665 11 12 13 14 15 11 C 0.000000 12 C 2.085804 0.000000 13 C 3.455443 2.513886 0.000000 14 C 4.234864 3.199490 1.547767 0.000000 15 C 3.939554 3.587307 2.536562 1.567048 0.000000 16 C 3.977467 3.662346 3.530213 2.561346 1.397290 17 C 4.347825 4.601680 4.663178 3.837270 2.403060 18 C 4.735654 5.388287 5.054907 4.368393 2.802424 19 C 4.647946 5.283332 4.381795 3.840340 2.396590 20 C 4.251521 4.467077 3.133817 2.583446 1.395244 21 C 5.586751 4.607651 2.507608 1.473238 2.441946 22 C 6.767612 5.504140 3.573988 2.564621 3.642536 23 C 8.797482 7.198094 5.632623 4.737618 5.886244 24 C 8.971935 7.609948 5.682597 4.789144 5.794829 25 C 10.328726 9.036159 7.001267 6.154124 7.065143 26 C 11.437144 10.000539 8.090867 7.286561 8.289468 27 C 12.700866 11.326763 9.332849 8.546214 9.482173 28 C 12.962165 11.771178 9.618515 8.829743 9.618150 29 C 12.001757 10.970955 8.727612 7.927787 8.591886 30 C 10.659888 9.598279 7.388719 6.554569 7.260021 31 C 14.333903 13.180693 10.992183 10.223935 10.970661 32 H 1.081138 3.129112 4.442181 5.183873 4.675323 33 H 3.146186 1.079650 2.843168 3.317592 4.008219 34 H 4.163154 3.421340 3.752208 2.778346 2.175354 35 H 5.495616 6.331501 6.127238 5.453237 3.886438 36 H 5.853527 5.216280 2.927254 2.193664 2.678499 37 H 9.641323 7.931526 6.547142 5.687557 6.851234 38 H 11.408000 9.825460 8.103830 7.328389 8.437511 39 H 13.570955 12.111590 10.199255 9.435194 10.424572 40 H 12.393984 11.517973 9.202855 8.425501 8.953896 41 H 9.952839 9.056148 6.780917 5.942518 6.503863 42 H 3.745957 3.337865 1.087901 2.180638 2.838321 43 H 4.128729 2.790368 1.092970 2.154816 3.474793 16 17 18 19 20 16 C 0.000000 17 C 1.389027 0.000000 18 C 2.433295 1.400347 0.000000 19 C 2.766294 2.375175 1.375735 0.000000 20 C 2.405528 2.750225 2.397131 1.365347 0.000000 21 C 3.575327 4.727019 5.029153 4.287202 3.003844 22 C 4.545941 5.743837 6.166106 5.526810 4.313705 23 C 6.516220 7.743557 8.342583 7.853666 6.699033 24 C 6.617962 7.744237 8.115916 7.462734 6.337653 25 C 7.923508 8.967376 9.220629 8.504751 7.447681 26 C 9.075633 10.164427 10.506823 9.843788 8.768318 27 C 10.298596 11.328002 11.581291 10.874953 9.851150 28 C 10.508080 11.431492 11.518825 10.733585 9.795046 29 C 9.538241 10.388705 10.364847 9.525175 8.637777 30 C 8.207496 9.111575 9.155879 8.336765 7.386670 31 C 11.867770 12.745580 12.772186 11.967081 11.077549 32 H 4.610509 4.680020 4.893552 4.900684 4.774591 33 H 4.018614 5.113406 6.054232 5.995245 5.086260 34 H 1.083332 2.131964 3.401033 3.847974 3.401942 35 H 3.402453 2.149889 1.089322 2.174128 3.397337 36 H 3.969495 4.904939 4.898608 3.927363 2.694968 37 H 7.377743 8.611274 9.288328 8.867856 7.729506 38 H 9.139822 10.300034 10.775375 10.188573 9.067757 39 H 11.199586 12.258242 12.569158 11.895306 10.855104 40 H 9.935041 10.682515 10.520621 9.629292 8.837585 41 H 7.506495 8.333469 8.267513 7.392176 6.491356 42 H 4.040728 4.992390 5.085090 4.164869 2.927300 43 H 4.385540 5.613215 6.102253 5.448900 4.167305 21 22 23 24 25 21 C 0.000000 22 C 1.385913 0.000000 23 C 3.805052 2.433874 0.000000 24 C 3.533588 2.226196 1.397578 0.000000 25 C 4.805738 3.603617 2.547522 1.469766 0.000000 26 C 6.020876 4.729089 3.021524 2.507200 1.401903 27 C 7.218704 5.986418 4.404820 3.777038 2.422725 28 C 7.412957 6.329308 5.212033 4.264636 2.795093 29 C 6.470908 5.545926 4.960662 3.756537 2.422542 30 C 5.105781 4.161021 3.783538 2.477088 1.402337 31 C 8.792237 7.743363 6.616765 5.694728 4.225205 32 H 6.496590 7.729586 9.820150 9.944327 11.278119 33 H 4.638315 5.288070 6.671136 7.259698 8.710036 34 H 3.892409 4.639164 6.317739 6.646451 8.017173 35 H 6.065499 7.166709 9.299504 9.040628 10.087862 36 H 1.084540 2.092103 4.468988 3.872480 4.922498 37 H 4.853628 3.497890 1.081942 2.232181 2.933230 38 H 6.199310 4.841557 2.721723 2.743234 2.166023 39 H 8.154917 6.878139 5.065609 4.656083 3.408306 40 H 6.955646 6.190127 5.906068 4.626917 3.408316 41 H 4.475509 3.768604 4.052128 2.664836 2.148462 42 H 2.698879 3.880244 6.078054 5.888765 7.080575 43 H 2.820459 3.526034 5.239568 5.430555 6.751545 26 27 28 29 30 26 C 0.000000 27 C 1.386728 0.000000 28 C 2.410935 1.401740 0.000000 29 C 2.792841 2.430241 1.402149 0.000000 30 C 2.418819 2.793070 2.411003 1.386204 0.000000 31 C 3.717372 2.450465 1.430114 2.452857 3.718632 32 H 12.421940 13.666362 13.873168 12.865076 11.539479 33 H 9.561888 10.918613 11.480164 10.788892 9.414843 34 H 9.058546 10.336723 10.683979 9.825026 8.473325 35 H 11.379127 12.409766 12.288016 11.108539 9.951528 36 H 6.242398 7.313512 7.305199 6.219498 4.923263 37 H 2.891370 4.220835 5.258964 5.290758 4.300308 38 H 1.085288 2.132982 3.388375 3.877965 3.408736 39 H 2.151250 1.084993 2.157426 3.411481 3.878022 40 H 3.877898 3.411430 2.157740 1.085089 2.150853 41 H 3.397257 3.877711 3.399131 2.149661 1.084736 42 H 8.245223 9.401683 9.546029 8.564584 7.281853 43 H 7.714958 8.978462 9.380601 8.611562 7.287522 31 32 33 34 35 31 C 0.000000 32 H 15.229043 0.000000 33 H 12.901887 4.161516 0.000000 34 H 12.071059 4.880728 3.527439 0.000000 35 H 13.499768 5.479640 7.019820 4.273722 0.000000 36 H 8.621435 6.662875 5.420195 4.523859 5.880235 37 H 6.590769 10.681158 7.299318 7.072352 10.231721 38 H 4.581377 12.428003 9.281717 8.997358 11.681356 39 H 2.669537 14.558018 11.638216 11.172255 13.404471 40 H 2.673076 13.202673 11.422944 10.321493 11.200570 41 H 4.599454 10.783104 8.982505 7.884825 9.041386 42 H 10.870213 4.588545 3.833611 4.494095 6.119256 43 H 10.758733 5.158478 2.778981 4.410418 7.181432 36 37 38 39 40 36 H 0.000000 37 H 5.548509 0.000000 38 H 6.590616 2.238259 0.000000 39 H 8.313053 4.673486 2.459981 0.000000 40 H 6.549534 6.313836 4.962979 4.304398 0.000000 41 H 4.121089 4.777815 4.301042 4.962682 2.486338 42 H 2.700866 7.053973 8.381635 10.315175 8.933033 43 H 3.393536 6.067821 7.626746 9.777058 9.175769 41 42 43 41 H 0.000000 42 H 6.582523 0.000000 43 H 6.813797 1.785059 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3395381 0.0579162 0.0550135 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.7571575871 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2815.7122937927 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 : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.99D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-15847.chk" B after Tr= -0.026872 0.014808 -0.008580 Rot= 1.000000 -0.000289 0.000038 0.000924 Ang= -0.11 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 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 4.00D-15 for 2928. Iteration 1 A*A^-1 deviation from orthogonality is 1.98D-15 for 2847 2703. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 205. Iteration 1 A^-1*A deviation from orthogonality is 1.52D-15 for 2430 2185. Error on total polarization charges = 0.00602 SCF Done: E(RAPFD) = -1753.57756656 A.U. after 11 cycles NFock= 11 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 0.000366551 -0.000109698 -0.000159404 2 9 0.000206956 0.000162352 0.000148432 3 9 0.000072173 0.000205502 0.000075805 4 8 0.000069497 -0.000247763 0.000397548 5 1 -0.000216655 -0.000002736 -0.000066298 6 7 0.000134281 0.000406081 0.000356743 7 7 0.000064534 -0.000347365 -0.000264513 8 7 -0.000366715 -0.000135813 0.000645780 9 7 0.000139795 -0.000037669 0.000064700 10 7 0.000001881 -0.000195263 0.000001455 11 6 -0.000090716 0.000381552 -0.000722272 12 6 -0.000000742 -0.000219186 0.000056335 13 6 0.000109367 -0.000192941 -0.000017116 14 6 0.000188402 0.000341609 -0.000377493 15 6 0.000081770 -0.000310349 0.000039479 16 6 0.000000591 0.000061009 0.000125460 17 6 -0.000269542 -0.000232311 -0.000081963 18 6 0.000065476 0.000235301 0.000098982 19 6 -0.000010554 -0.000291639 -0.000029401 20 6 -0.000074730 0.000157200 -0.000393242 21 6 -0.000133316 0.000006122 0.000332043 22 6 -0.000322598 0.000137790 -0.000030406 23 6 -0.000288867 0.000037407 0.000036148 24 6 0.000183666 0.000019529 -0.000233479 25 6 0.000071072 -0.000103988 -0.000001007 26 6 -0.000049175 0.000062454 0.000111441 27 6 0.000064063 -0.000068864 -0.000227149 28 6 -0.000040120 -0.000109558 0.000179611 29 6 0.000038888 -0.000086271 -0.000127864 30 6 -0.000075300 0.000159945 0.000128786 31 6 0.000016166 0.000373970 -0.000110139 32 1 0.000034703 0.000036525 -0.000071239 33 1 -0.000012409 -0.000004141 0.000005639 34 1 0.000046621 -0.000061423 -0.000061621 35 1 0.000017012 0.000035927 -0.000021093 36 1 -0.000007277 -0.000078030 0.000103827 37 1 -0.000027272 0.000024065 0.000007567 38 1 0.000015185 -0.000040630 -0.000009818 39 1 0.000000042 -0.000025023 0.000019532 40 1 -0.000011626 0.000038875 0.000011593 41 1 0.000009943 0.000000013 -0.000002100 42 1 -0.000062485 0.000033790 0.000065015 43 1 0.000061463 -0.000016357 -0.000004304 ------------------------------------------------------------------- Cartesian Forces: Max 0.000722272 RMS 0.000181465 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000580729 RMS 0.000135589 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= -1.58D-05 DEPred=-3.47D-05 R= 4.54D-01 Trust test= 4.54D-01 RLast= 8.57D-02 DXMaxT set to 2.52D-01 ITU= 0 1 -1 0 0 Eigenvalues --- 0.00330 0.00923 0.01126 0.01165 0.01201 Eigenvalues --- 0.01397 0.01535 0.01576 0.01608 0.01689 Eigenvalues --- 0.01735 0.01790 0.01830 0.01841 0.02029 Eigenvalues --- 0.02063 0.02064 0.02114 0.02125 0.02132 Eigenvalues --- 0.02158 0.02167 0.02167 0.02182 0.02197 Eigenvalues --- 0.02200 0.02217 0.02225 0.02238 0.02255 Eigenvalues --- 0.02281 0.02347 0.02450 0.02489 0.02517 Eigenvalues --- 0.02652 0.03234 0.04666 0.05508 0.06178 Eigenvalues --- 0.07160 0.07807 0.09233 0.12589 0.13090 Eigenvalues --- 0.15942 0.15975 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16008 0.16049 Eigenvalues --- 0.16318 0.17162 0.20173 0.22000 0.22065 Eigenvalues --- 0.22963 0.23028 0.23487 0.23593 0.23672 Eigenvalues --- 0.23795 0.23963 0.24696 0.24894 0.24946 Eigenvalues --- 0.24953 0.24995 0.24997 0.24999 0.25858 Eigenvalues --- 0.26700 0.27178 0.27862 0.29931 0.31478 Eigenvalues --- 0.34380 0.34389 0.34889 0.35006 0.35243 Eigenvalues --- 0.35296 0.35310 0.35373 0.35502 0.35527 Eigenvalues --- 0.35730 0.35769 0.35832 0.35951 0.36036 Eigenvalues --- 0.40086 0.40983 0.41552 0.42259 0.42319 Eigenvalues --- 0.42518 0.43805 0.44379 0.45318 0.45379 Eigenvalues --- 0.45723 0.46520 0.46651 0.46699 0.47881 Eigenvalues --- 0.48358 0.48525 0.51471 0.51818 0.52201 Eigenvalues --- 0.53343 0.53879 0.54254 0.55670 0.56760 Eigenvalues --- 0.59784 0.63593 1.26167 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 RFO step: Lambda=-2.61954080D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.55078 0.44922 Iteration 1 RMS(Cart)= 0.01161202 RMS(Int)= 0.00003600 Iteration 2 RMS(Cart)= 0.00007521 RMS(Int)= 0.00000128 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000128 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36412 0.00005 0.00011 0.00009 0.00020 3.36432 R2 3.20251 0.00007 0.00014 0.00007 0.00021 3.20272 R3 2.54239 -0.00029 -0.00018 -0.00015 -0.00033 2.54207 R4 2.57955 0.00019 -0.00076 0.00110 0.00034 2.57989 R5 1.82626 0.00022 -0.00047 0.00098 0.00051 1.82677 R6 2.66851 0.00024 0.00056 -0.00038 0.00019 2.66870 R7 2.56933 -0.00004 0.00020 -0.00034 -0.00014 2.56919 R8 2.49187 0.00023 -0.00008 0.00035 0.00027 2.49215 R9 2.55336 0.00046 0.00012 0.00043 0.00055 2.55391 R10 2.49441 -0.00003 -0.00013 0.00015 0.00002 2.49443 R11 2.54700 -0.00003 0.00005 -0.00012 -0.00007 2.54693 R12 2.71713 -0.00007 0.00000 -0.00013 -0.00013 2.71700 R13 2.53094 -0.00020 -0.00035 0.00022 -0.00013 2.53081 R14 2.53828 -0.00022 0.00034 -0.00067 -0.00034 2.53794 R15 2.19717 -0.00007 0.00004 -0.00009 -0.00005 2.19712 R16 2.04306 0.00008 -0.00011 0.00032 0.00021 2.04327 R17 2.04024 0.00001 -0.00015 0.00026 0.00011 2.04036 R18 2.92486 -0.00014 0.00003 -0.00034 -0.00031 2.92454 R19 2.05584 0.00003 -0.00013 0.00024 0.00011 2.05594 R20 2.06541 0.00004 -0.00014 0.00028 0.00014 2.06555 R21 2.96129 -0.00003 0.00123 -0.00192 -0.00070 2.96060 R22 2.78402 0.00010 -0.00076 0.00129 0.00053 2.78454 R23 2.64050 -0.00003 -0.00010 0.00011 0.00001 2.64051 R24 2.63663 0.00029 0.00044 -0.00029 0.00015 2.63678 R25 2.62488 0.00004 0.00003 0.00003 0.00006 2.62495 R26 2.04720 0.00006 -0.00011 0.00027 0.00016 2.04736 R27 2.64627 0.00008 0.00048 -0.00052 -0.00004 2.64623 R28 2.59976 -0.00025 -0.00045 0.00020 -0.00025 2.59951 R29 2.05852 0.00002 -0.00009 0.00016 0.00007 2.05859 R30 2.58013 -0.00018 -0.00029 0.00012 -0.00017 2.57996 R31 2.61900 -0.00034 -0.00009 -0.00020 -0.00029 2.61871 R32 2.04948 -0.00007 0.00002 -0.00010 -0.00008 2.04940 R33 2.64104 -0.00003 -0.00025 0.00020 -0.00005 2.64099 R34 2.04457 -0.00001 -0.00012 0.00016 0.00004 2.04461 R35 2.77746 -0.00003 0.00005 -0.00013 -0.00008 2.77738 R36 2.64921 -0.00003 0.00011 -0.00020 -0.00009 2.64912 R37 2.65003 0.00011 0.00016 -0.00006 0.00009 2.65012 R38 2.62054 -0.00014 -0.00014 0.00001 -0.00013 2.62041 R39 2.05090 0.00004 -0.00013 0.00029 0.00015 2.05105 R40 2.64890 0.00009 0.00015 -0.00008 0.00006 2.64897 R41 2.05034 0.00003 -0.00009 0.00019 0.00010 2.05044 R42 2.64968 0.00000 0.00007 -0.00009 -0.00003 2.64965 R43 2.70252 -0.00004 -0.00017 0.00018 0.00001 2.70253 R44 2.61955 -0.00013 -0.00016 0.00005 -0.00011 2.61944 R45 2.05052 0.00004 -0.00007 0.00019 0.00012 2.05064 R46 2.04985 0.00000 -0.00010 0.00015 0.00005 2.04991 A1 1.55134 -0.00018 -0.00035 0.00016 -0.00018 1.55115 A2 1.89585 -0.00006 0.00045 -0.00096 -0.00051 1.89534 A3 1.78527 0.00052 -0.00012 0.00162 0.00151 1.78677 A4 1.78240 0.00051 -0.00022 0.00184 0.00162 1.78402 A5 1.91687 -0.00029 0.00014 -0.00096 -0.00083 1.91605 A6 2.10595 -0.00007 -0.00034 0.00045 0.00011 2.10606 A7 2.25029 0.00037 0.00007 0.00080 0.00087 2.25116 A8 1.95782 -0.00013 -0.00045 0.00033 -0.00011 1.95771 A9 2.01412 -0.00058 0.00021 -0.00212 -0.00191 2.01221 A10 2.14933 0.00029 -0.00009 0.00100 0.00091 2.15024 A11 2.11971 0.00029 -0.00013 0.00112 0.00099 2.12070 A12 1.92597 -0.00015 -0.00002 -0.00037 -0.00040 1.92558 A13 2.21836 0.00008 0.00010 0.00010 0.00020 2.21856 A14 2.13885 0.00007 -0.00008 0.00028 0.00020 2.13905 A15 1.93387 -0.00016 -0.00004 -0.00041 -0.00045 1.93342 A16 1.87965 0.00001 -0.00007 -0.00045 -0.00052 1.87913 A17 1.91810 0.00011 0.00030 0.00054 0.00084 1.91893 A18 1.92754 -0.00008 0.00001 -0.00086 -0.00086 1.92668 A19 1.88731 0.00014 0.00017 0.00060 0.00077 1.88808 A20 1.91761 -0.00002 -0.00037 0.00060 0.00023 1.91784 A21 1.82853 0.00023 -0.00011 0.00062 0.00051 1.82904 A22 1.94837 0.00000 0.00062 -0.00101 -0.00039 1.94799 A23 1.96204 -0.00034 -0.00100 0.00019 -0.00081 1.96123 A24 1.90320 -0.00025 0.00024 -0.00061 -0.00037 1.90283 A25 1.95801 0.00007 0.00002 0.00054 0.00055 1.95857 A26 1.86458 0.00027 0.00027 0.00022 0.00049 1.86507 A27 2.08462 -0.00017 -0.00039 0.00037 -0.00002 2.08459 A28 2.11711 0.00029 0.00024 -0.00008 0.00016 2.11727 A29 2.07609 -0.00013 0.00018 -0.00041 -0.00023 2.07587 A30 2.08018 0.00003 0.00027 -0.00027 0.00000 2.08018 A31 2.13001 0.00000 -0.00035 0.00054 0.00018 2.13020 A32 2.07057 -0.00003 0.00008 -0.00035 -0.00027 2.07030 A33 2.07018 0.00002 -0.00003 0.00015 0.00012 2.07030 A34 2.09144 -0.00003 0.00018 -0.00030 -0.00011 2.09133 A35 2.11995 0.00002 -0.00015 0.00024 0.00009 2.12004 A36 2.05331 -0.00007 -0.00074 0.00069 -0.00005 2.05326 A37 2.07520 0.00007 0.00038 -0.00022 0.00017 2.07536 A38 2.15279 0.00000 0.00035 -0.00042 -0.00007 2.15273 A39 2.12888 0.00016 0.00145 -0.00141 0.00004 2.12892 A40 2.06716 0.00017 0.00088 -0.00085 0.00003 2.06719 A41 2.11155 -0.00016 0.00023 -0.00037 -0.00014 2.11141 A42 2.10283 -0.00001 -0.00106 0.00122 0.00016 2.10299 A43 2.22535 -0.00048 -0.00091 0.00040 -0.00052 2.22483 A44 2.04722 0.00035 0.00071 -0.00013 0.00058 2.04780 A45 2.01060 0.00013 0.00020 -0.00027 -0.00006 2.01054 A46 1.96566 0.00020 0.00053 -0.00038 0.00016 1.96582 A47 2.19490 -0.00026 -0.00082 0.00069 -0.00013 2.19477 A48 2.12141 0.00006 0.00021 -0.00032 -0.00011 2.12130 A49 1.94722 -0.00001 0.00014 -0.00022 -0.00007 1.94715 A50 2.10300 0.00003 -0.00031 0.00059 0.00028 2.10328 A51 2.23273 -0.00002 0.00023 -0.00042 -0.00019 2.23255 A52 2.00262 0.00012 0.00012 0.00010 0.00023 2.00285 A53 2.09281 -0.00008 -0.00016 -0.00000 -0.00016 2.09265 A54 2.18763 -0.00004 0.00001 -0.00007 -0.00007 2.18757 A55 2.12266 -0.00001 -0.00017 0.00023 0.00006 2.12272 A56 2.07992 0.00000 0.00009 -0.00011 -0.00002 2.07990 A57 2.08061 0.00001 0.00008 -0.00012 -0.00004 2.08057 A58 2.10548 -0.00002 -0.00005 0.00004 -0.00001 2.10547 A59 2.10467 0.00000 0.00011 -0.00019 -0.00008 2.10460 A60 2.07295 0.00001 -0.00006 0.00014 0.00009 2.07303 A61 2.08873 0.00003 -0.00010 0.00024 0.00015 2.08887 A62 2.10327 -0.00002 -0.00011 0.00010 -0.00001 2.10326 A63 2.09118 -0.00001 0.00021 -0.00035 -0.00013 2.09105 A64 2.09725 -0.00003 0.00020 -0.00040 -0.00020 2.09705 A65 2.09153 0.00009 -0.00005 0.00030 0.00025 2.09177 A66 2.09440 -0.00007 -0.00015 0.00010 -0.00005 2.09435 A67 2.08896 0.00001 -0.00015 0.00027 0.00012 2.08909 A68 2.09096 -0.00001 0.00021 -0.00037 -0.00016 2.09080 A69 2.10326 0.00000 -0.00006 0.00010 0.00004 2.10330 A70 2.10532 -0.00001 0.00002 -0.00004 -0.00002 2.10530 A71 2.07609 -0.00000 0.00013 -0.00022 -0.00009 2.07600 A72 2.10177 0.00001 -0.00015 0.00026 0.00011 2.10188 A73 3.14511 -0.00039 -0.00296 -0.00850 -0.01146 3.13366 A74 3.14212 -0.00006 -0.00080 -0.00081 -0.00161 3.14051 D1 -0.00974 0.00017 0.00494 -0.00246 0.00247 -0.00726 D2 3.07939 0.00008 0.00338 -0.00263 0.00075 3.08014 D3 0.00195 -0.00017 -0.00528 0.00310 -0.00217 -0.00022 D4 3.12195 -0.00005 -0.00160 0.00081 -0.00079 3.12116 D5 -2.89364 0.00010 -0.00287 0.00559 0.00272 -2.89092 D6 -0.83630 -0.00006 -0.00233 0.00471 0.00238 -0.83392 D7 1.25877 0.00006 -0.00225 0.00442 0.00217 1.26094 D8 0.00317 0.00008 0.00120 -0.00021 0.00099 0.00416 D9 3.13786 -0.00002 -0.00000 -0.00048 -0.00048 3.13737 D10 -0.01190 -0.00006 -0.00097 0.00030 -0.00068 -0.01258 D11 3.12897 -0.00003 0.00032 -0.00080 -0.00048 3.12848 D12 -0.01373 0.00003 0.00022 0.00016 0.00038 -0.01335 D13 -3.01640 -0.00004 0.00115 -0.00186 -0.00071 -3.01710 D14 0.00655 -0.00007 -0.00090 0.00003 -0.00087 0.00569 D15 -3.12826 0.00003 0.00028 0.00030 0.00058 -3.12768 D16 0.01702 0.00002 0.00051 -0.00033 0.00019 0.01721 D17 -3.12388 -0.00002 -0.00071 0.00071 0.00000 -3.12388 D18 3.00488 0.00004 -0.00055 0.00185 0.00129 3.00618 D19 -0.13603 0.00001 -0.00178 0.00289 0.00111 -0.13491 D20 1.73506 -0.00012 -0.00187 0.00100 -0.00087 1.73419 D21 -0.37483 0.00006 -0.00181 0.00259 0.00078 -0.37404 D22 -2.46338 0.00002 -0.00149 0.00183 0.00034 -2.46304 D23 -1.23828 -0.00014 -0.00074 -0.00128 -0.00203 -1.24030 D24 2.93502 0.00004 -0.00068 0.00031 -0.00037 2.93465 D25 0.84647 -0.00000 -0.00037 -0.00045 -0.00081 0.84565 D26 0.01505 -0.00012 -0.00316 0.00109 -0.00207 0.01298 D27 -3.07659 -0.00002 -0.00164 0.00121 -0.00043 -3.07701 D28 -0.01385 -0.00001 -0.00096 0.00135 0.00039 -0.01346 D29 -3.13953 0.00002 0.00081 -0.00043 0.00038 -3.13915 D30 1.19522 0.00025 0.01283 0.00119 0.01402 1.20925 D31 -0.89265 0.00024 0.01204 0.00234 0.01438 -0.87826 D32 -2.95456 0.00003 0.01155 0.00213 0.01368 -2.94089 D33 -3.00668 0.00011 0.01273 -0.00019 0.01253 -2.99414 D34 1.18864 0.00010 0.01194 0.00096 0.01289 1.20153 D35 -0.87328 -0.00011 0.01144 0.00075 0.01219 -0.86109 D36 -0.90792 0.00012 0.01238 0.00040 0.01278 -0.89514 D37 -2.99579 0.00012 0.01159 0.00154 0.01314 -2.98265 D38 1.22547 -0.00010 0.01110 0.00134 0.01243 1.23791 D39 -0.08855 -0.00009 0.00032 -0.00031 0.00001 -0.08854 D40 -3.11780 -0.00005 0.00002 0.00092 0.00094 -3.11686 D41 1.92341 0.00004 0.00068 -0.00049 0.00019 1.92360 D42 -1.10584 0.00008 0.00038 0.00074 0.00112 -1.10472 D43 -2.24002 0.00015 0.00100 -0.00006 0.00093 -2.23909 D44 1.01391 0.00019 0.00070 0.00117 0.00186 1.01578 D45 0.13085 0.00003 -0.00010 -0.00024 -0.00034 0.13052 D46 -3.00497 0.00003 -0.00013 -0.00058 -0.00071 -3.00569 D47 -1.92470 -0.00008 0.00071 -0.00153 -0.00081 -1.92551 D48 1.22266 -0.00009 0.00068 -0.00187 -0.00119 1.22147 D49 2.27381 0.00001 0.00024 -0.00123 -0.00099 2.27282 D50 -0.86201 0.00001 0.00021 -0.00157 -0.00137 -0.86338 D51 -3.05845 -0.00001 -0.00027 0.00062 0.00035 -3.05810 D52 0.00734 -0.00004 -0.00028 -0.00069 -0.00097 0.00638 D53 -0.02654 -0.00002 0.00003 -0.00057 -0.00054 -0.02708 D54 3.03925 -0.00005 0.00002 -0.00187 -0.00185 3.03740 D55 0.02892 -0.00004 -0.00042 -0.00123 -0.00166 0.02726 D56 3.10962 -0.00002 0.00056 -0.00123 -0.00067 3.10895 D57 -3.00087 0.00001 -0.00069 -0.00006 -0.00074 -3.00161 D58 0.07983 0.00002 0.00030 -0.00006 0.00024 0.08008 D59 3.14128 -0.00004 -0.00069 -0.00059 -0.00128 3.14000 D60 -0.06155 0.00002 -0.00045 0.00108 0.00063 -0.06091 D61 0.07289 -0.00002 -0.00066 0.00064 -0.00003 0.07286 D62 -3.12994 0.00005 -0.00042 0.00230 0.00188 -3.12805 D63 -3.10833 0.00006 0.00067 0.00087 0.00154 -3.10679 D64 0.09690 0.00003 0.00079 -0.00007 0.00072 0.09762 D65 0.09523 -0.00000 0.00043 -0.00083 -0.00040 0.09483 D66 -2.98273 -0.00004 0.00056 -0.00177 -0.00122 -2.98394 D67 -0.04129 -0.00000 -0.00007 0.00015 0.00008 -0.04120 D68 3.03361 0.00004 -0.00020 0.00115 0.00095 3.03456 D69 3.03350 0.00002 0.00075 0.00025 0.00100 3.03450 D70 -0.04564 -0.00001 -0.00028 0.00027 -0.00002 -0.04566 D71 0.07440 0.00004 0.00082 -0.00029 0.00053 0.07494 D72 -3.12403 -0.00006 -0.00086 -0.00047 -0.00132 -3.12535 D73 -3.07285 0.00004 0.00086 0.00005 0.00091 -3.07195 D74 0.01190 -0.00005 -0.00082 -0.00013 -0.00095 0.01095 D75 0.00624 0.00014 0.00482 -0.00327 0.00154 0.00778 D76 3.13092 0.00011 0.00294 -0.00138 0.00155 3.13247 D77 -3.11176 0.00001 0.00081 -0.00079 0.00002 -3.11174 D78 0.01292 -0.00002 -0.00107 0.00110 0.00004 0.01295 D79 -2.97239 -0.00002 -0.00136 0.00140 0.00004 -2.97235 D80 0.16699 -0.00001 -0.00113 0.00129 0.00016 0.16715 D81 0.18692 0.00001 0.00061 -0.00058 0.00002 0.18694 D82 -2.95689 0.00002 0.00083 -0.00069 0.00014 -2.95674 D83 -3.13700 0.00000 0.00011 -0.00001 0.00010 -3.13690 D84 0.01912 0.00001 0.00005 0.00014 0.00019 0.01931 D85 0.00681 -0.00000 -0.00012 0.00010 -0.00002 0.00679 D86 -3.12026 -0.00000 -0.00017 0.00024 0.00007 -3.12019 D87 3.13736 -0.00000 -0.00014 0.00004 -0.00010 3.13725 D88 -0.00243 -0.00001 -0.00011 -0.00011 -0.00022 -0.00265 D89 -0.00640 0.00000 0.00008 -0.00007 0.00002 -0.00638 D90 3.13700 -0.00000 0.00011 -0.00021 -0.00010 3.13690 D91 -0.00242 0.00000 0.00008 -0.00008 -0.00000 -0.00243 D92 -3.13886 0.00000 0.00000 0.00000 0.00000 -3.13885 D93 3.12490 -0.00000 0.00013 -0.00022 -0.00009 3.12482 D94 -0.01153 -0.00000 0.00006 -0.00014 -0.00008 -0.01161 D95 -0.00245 0.00000 -0.00000 0.00002 0.00002 -0.00243 D96 -3.14153 -0.00000 -0.00008 0.00008 0.00000 -3.14153 D97 3.13402 0.00000 0.00007 -0.00006 0.00001 3.13403 D98 -0.00506 0.00000 -0.00000 -0.00000 -0.00000 -0.00506 D99 0.00286 -0.00000 -0.00003 0.00001 -0.00002 0.00283 D100 -3.14033 -0.00000 -0.00004 0.00003 -0.00000 -3.14034 D101 -3.14125 -0.00000 0.00004 -0.00005 -0.00000 -3.14126 D102 -0.00126 0.00000 0.00004 -0.00002 0.00001 -0.00124 D103 0.00161 0.00000 -0.00001 0.00001 0.00000 0.00161 D104 3.14137 0.00000 -0.00004 0.00016 0.00012 3.14149 D105 -3.13838 -0.00000 -0.00000 -0.00001 -0.00001 -3.13839 D106 0.00138 0.00000 -0.00003 0.00014 0.00010 0.00149 Item Value Threshold Converged? Maximum Force 0.000581 0.000002 NO RMS Force 0.000136 0.000001 NO Maximum Displacement 0.075331 0.000006 NO RMS Displacement 0.011612 0.000004 NO Predicted change in Energy=-1.312086D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.189308 5.320944 7.768651 2 9 0 -0.085718 7.409478 1.295511 3 9 0 3.017113 10.135356 4.856730 4 8 0 2.700330 5.900380 5.077275 5 1 0 1.747799 5.739043 5.043510 6 7 0 4.801324 6.212446 1.522682 7 7 0 4.795769 8.216078 2.576058 8 7 0 4.681146 7.207590 3.468409 9 7 0 1.885524 7.702944 8.784540 10 7 0 -0.103136 9.172132 15.972530 11 6 0 4.868369 7.567106 1.428907 12 6 0 4.673682 6.025055 2.821833 13 6 0 4.419535 7.481763 4.855343 14 6 0 2.918042 7.292017 5.178733 15 6 0 2.065732 8.087225 4.131977 16 6 0 1.310318 7.387369 3.187525 17 6 0 0.636623 8.094799 2.200018 18 6 0 0.639030 9.494862 2.173066 19 6 0 1.426051 10.149549 3.091902 20 6 0 2.147747 9.476794 4.035557 21 6 0 2.563380 7.819681 6.508033 22 6 0 2.204270 7.096104 7.634005 23 6 0 1.758596 5.481691 9.399915 24 6 0 1.645756 6.824212 9.771479 25 6 0 1.277190 7.307850 11.109516 26 6 0 1.214458 6.444041 12.211827 27 6 0 0.858945 6.921393 13.464254 28 6 0 0.562248 8.281309 13.630283 29 6 0 0.627525 9.155159 12.535701 30 6 0 0.983517 8.667481 11.287964 31 6 0 0.195270 8.777457 14.920401 32 1 0 4.981228 8.090691 0.489638 33 1 0 4.574212 5.081578 3.337322 34 1 0 1.288382 6.304608 3.156795 35 1 0 -0.019629 10.009269 1.474312 36 1 0 2.575371 8.896572 6.635698 37 1 0 1.588094 4.605869 10.011883 38 1 0 1.456492 5.391596 12.103181 39 1 0 0.813505 6.251447 14.316566 40 1 0 0.397785 10.207038 12.671059 41 1 0 1.037657 9.332909 10.432986 42 1 0 4.722924 8.507891 5.051989 43 1 0 4.993237 6.797226 5.485437 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.172117 0.000000 3 F 5.687100 5.453462 0.000000 4 O 2.800070 4.933678 4.252530 0.000000 5 H 2.792156 4.494400 4.579695 0.966687 0.000000 6 N 6.828583 5.036633 5.448716 4.140857 4.684480 7 N 6.491415 5.110707 3.471125 4.001176 4.638334 8 N 5.316086 5.242637 3.642561 2.867208 3.638969 9 N 2.607343 7.749675 4.756554 4.202018 4.227432 10 N 9.348293 14.782494 11.585541 11.716244 11.604118 11 C 7.239819 4.958389 4.666158 4.559492 5.113230 12 C 5.580224 5.186344 4.876433 2.999447 3.684894 13 C 4.257983 5.742380 3.001390 2.346422 3.195412 14 C 3.335245 4.910782 2.863228 1.412213 1.949226 15 C 4.570884 3.624033 2.371757 2.465481 2.538884 16 C 5.101907 2.351408 3.640169 2.777485 2.520525 17 C 6.412080 1.345204 4.109589 4.165689 3.856130 18 C 7.150911 2.375751 3.642466 5.060008 4.855408 19 C 6.765351 3.608387 2.376194 4.860137 4.833721 20 C 5.586485 4.095120 1.365220 3.765802 3.891878 21 C 2.823610 5.861431 2.880108 2.397820 2.671901 22 C 1.780322 6.746758 4.196548 2.865781 2.959839 23 C 1.694808 8.532245 6.624272 4.443802 4.364013 24 C 2.562534 8.670788 6.082684 4.899096 4.851979 25 C 3.992635 9.908710 7.079509 6.355646 6.283237 26 C 4.685455 11.035782 8.424537 7.307887 7.222621 27 C 6.063925 12.215110 9.438045 8.647229 8.549675 28 C 6.765340 12.382510 9.297262 9.132041 9.033346 29 C 6.313884 11.397279 8.101698 8.397513 8.310102 30 C 5.003879 10.127929 6.902966 7.012628 6.939243 31 C 8.189700 13.696275 10.539647 10.556516 10.449655 32 H 8.273473 5.175657 5.206717 5.571928 6.059955 33 H 5.038030 5.594913 5.502166 2.685016 3.366296 34 H 4.800883 2.563838 4.533533 2.417693 2.022528 35 H 8.153435 2.606771 4.547357 6.104301 5.839333 36 H 3.770642 6.149019 2.212339 3.379566 3.631794 37 H 2.429996 9.307900 7.693693 5.221416 5.098463 38 H 4.396608 11.102071 8.800559 7.153275 7.074217 39 H 6.755284 13.103339 10.460838 9.436517 9.334079 40 H 7.149621 11.724471 8.241951 9.028542 8.942317 41 H 4.951853 9.405052 5.971331 6.574981 6.516643 42 H 4.894497 6.200055 2.365705 3.300098 4.064230 43 H 3.905700 6.612572 3.929815 2.495667 3.442080 6 7 8 9 10 6 N 0.000000 7 N 2.263664 0.000000 8 N 2.188747 1.351472 0.000000 9 N 7.966056 6.875906 6.026783 0.000000 10 N 15.543860 14.296110 13.531512 7.601348 0.000000 11 C 1.359556 1.319996 2.079393 7.938586 15.453444 12 C 1.318788 2.208142 1.347778 6.792864 14.340952 13 C 3.586581 2.424028 1.437775 4.680675 12.120386 14 C 4.251933 3.339711 2.457819 3.773168 11.365228 15 C 4.219797 3.144931 2.838041 4.671882 12.086343 16 C 4.042187 3.634422 3.387285 5.635337 12.986131 17 C 4.620257 4.177872 4.330603 6.713362 13.834376 18 C 5.340594 4.367628 4.821642 6.962492 13.823175 19 C 5.418091 3.919109 4.403695 6.213140 13.007856 20 C 4.900202 3.275907 3.448051 5.076233 12.151157 21 C 5.696080 4.538846 3.754851 2.378150 9.925529 22 C 6.698792 5.792499 4.847632 1.339247 8.897472 23 C 8.476025 7.954012 6.833943 2.308411 7.764320 24 C 8.852939 7.977089 7.006373 1.343022 6.857433 25 C 10.272625 9.274977 8.365613 2.435505 5.387926 26 C 11.277281 10.431393 9.436540 3.712340 4.829226 27 C 12.595479 11.650219 10.705514 4.854319 3.504693 28 C 12.993998 11.837350 11.017344 5.056362 2.592763 29 C 12.139471 10.837464 10.121296 4.214582 3.513680 30 C 10.768639 9.520207 8.772068 2.830386 4.835354 31 C 14.397705 13.185695 12.399019 6.454481 1.162665 32 H 2.151127 2.098396 3.121377 8.862230 16.332184 33 H 2.150200 3.233218 2.132733 6.616100 14.080437 34 H 3.875511 4.036427 3.524675 5.829531 13.206138 35 H 6.136758 5.255230 5.824356 7.898618 14.522606 36 H 6.188888 4.676956 4.161570 2.553068 9.717344 37 H 9.218052 8.866470 7.691097 3.344654 7.696774 38 H 11.126934 10.483060 9.394440 4.066912 5.629987 39 H 13.401034 12.552200 11.556615 5.818882 3.480352 40 H 12.634645 11.189962 10.584547 4.856840 3.495949 41 H 10.163464 8.780777 8.142317 2.468409 5.658074 42 H 4.210846 2.494132 2.049451 4.757175 11.957855 43 H 4.010266 3.242934 2.081874 4.621934 11.899256 11 12 13 14 15 11 C 0.000000 12 C 2.087119 0.000000 13 C 3.456761 2.514309 0.000000 14 C 4.235640 3.200381 1.547601 0.000000 15 C 3.928344 3.573573 2.535791 1.566680 0.000000 16 C 3.973005 3.647170 3.529556 2.561011 1.397298 17 C 4.333676 4.579120 4.662294 3.836935 2.403097 18 C 4.707156 5.360865 5.053651 4.368118 2.802543 19 C 4.613472 5.256567 4.380383 3.840103 2.396691 20 C 4.224135 4.446119 3.132606 2.583304 1.395323 21 C 5.583394 4.611087 2.508164 1.473517 2.442309 22 C 6.769233 5.513814 3.574507 2.564413 3.642213 23 C 8.806623 7.215548 5.633296 4.737084 5.885092 24 C 8.974165 7.622635 5.682835 4.788618 5.794442 25 C 10.328503 9.048061 7.001376 6.153603 7.065074 26 C 11.440442 10.015676 8.091183 7.285991 8.289071 27 C 12.702047 11.340933 9.333014 8.545589 9.481924 28 C 12.958640 11.782070 9.618603 8.829336 9.618521 29 C 11.994479 10.978532 8.727399 7.927341 8.592525 30 C 10.653821 9.605993 7.388556 6.554158 7.260581 31 C 14.329104 13.191180 10.992208 10.223508 10.971104 32 H 1.081251 3.130586 4.443610 5.184808 4.665487 33 H 3.147448 1.079710 2.844153 3.319599 3.994730 34 H 4.170829 3.413299 3.751651 2.778309 2.175541 35 H 5.464316 6.302138 6.125834 5.453082 3.886665 36 H 5.842601 5.214794 2.927847 2.194258 2.680185 37 H 9.653839 7.951841 6.548109 5.687134 6.849911 38 H 11.415510 9.843526 8.104294 7.327735 8.436687 39 H 13.574411 12.127700 10.199602 9.434609 10.424203 40 H 12.383108 11.523000 9.202555 8.425200 8.954975 41 H 9.943131 9.060476 6.780409 5.942076 6.504720 42 H 3.746058 3.337738 1.087958 2.179912 2.843247 43 H 4.130829 2.791622 1.093043 2.155300 3.473649 16 17 18 19 20 16 C 0.000000 17 C 1.389061 0.000000 18 C 2.433368 1.400325 0.000000 19 C 2.766257 2.375006 1.375600 0.000000 20 C 2.405441 2.750020 2.396961 1.365257 0.000000 21 C 3.575309 4.727269 5.030039 4.288561 3.005315 22 C 4.544796 5.743093 6.166512 5.528096 4.315056 23 C 6.513551 7.741167 8.341841 7.854330 6.699897 24 C 6.616504 7.743369 8.116757 7.464776 6.339479 25 C 7.922460 8.967094 9.222278 8.507617 7.450040 26 C 9.073979 10.163425 10.507871 9.846248 8.770406 27 C 10.297185 11.327370 11.582833 10.877880 9.853497 28 C 10.507614 11.432028 11.521563 10.737502 9.798049 29 C 9.538327 10.389936 10.368207 9.529522 8.641005 30 C 8.207472 9.112577 9.158853 8.340731 7.389711 31 C 11.867437 12.746331 12.775216 11.971250 11.080662 32 H 4.609646 4.669155 4.864186 4.863123 4.745887 33 H 3.999015 5.087000 6.026460 5.971222 5.068846 34 H 1.083419 2.131899 3.401044 3.847952 3.401984 35 H 3.402678 2.150003 1.089360 2.173998 3.397208 36 H 3.970888 4.906816 4.901270 3.930569 2.698195 37 H 7.374671 8.608319 9.287089 8.868189 7.730175 38 H 9.137473 10.298161 10.775538 10.190299 9.069357 39 H 11.197888 12.257241 12.570392 11.898045 10.857358 40 H 9.935828 10.684629 10.524887 9.634359 8.841240 41 H 7.507076 8.335197 8.271119 7.396571 6.494621 42 H 4.046935 5.000224 5.093182 4.172093 2.933163 43 H 4.380932 5.608722 6.099849 5.449027 4.168819 21 22 23 24 25 21 C 0.000000 22 C 1.385762 0.000000 23 C 3.804846 2.433802 0.000000 24 C 3.533139 2.225906 1.397553 0.000000 25 C 4.805195 3.603261 2.547419 1.469725 0.000000 26 C 6.020402 4.728781 3.021432 2.507159 1.401853 27 C 7.218104 5.986002 4.404652 3.776917 2.422615 28 C 7.412427 6.329005 5.212018 4.264680 2.795180 29 C 6.470225 5.545489 4.960528 3.756465 2.422522 30 C 5.105142 4.160635 3.783481 2.477081 1.402385 31 C 8.791656 7.743035 6.616783 5.694776 4.225297 32 H 6.491573 7.729339 9.827781 9.943939 11.274509 33 H 4.646942 5.304378 6.696478 7.280866 8.731189 34 H 3.892539 4.637965 6.314652 6.644678 8.015759 35 H 6.066678 7.167571 9.299259 9.042183 10.090419 36 H 1.084498 2.091893 4.468716 3.871948 4.921825 37 H 4.853528 3.497892 1.081962 2.232076 2.932944 38 H 6.198909 4.841286 2.721586 2.743181 2.165998 39 H 8.154422 6.877812 5.065489 4.656020 3.408249 40 H 6.955010 6.189767 5.906022 4.626934 3.408381 41 H 4.474701 3.768100 4.052020 2.664759 2.148472 42 H 2.693944 3.873445 6.070386 5.880249 7.071551 43 H 2.827600 3.533272 5.245633 5.438429 6.760178 26 27 28 29 30 26 C 0.000000 27 C 1.386661 0.000000 28 C 2.411007 1.401773 0.000000 29 C 2.792767 2.430118 1.402136 0.000000 30 C 2.418790 2.792951 2.411028 1.386148 0.000000 31 C 3.717519 2.450673 1.430118 2.452814 3.718605 32 H 12.422147 13.663862 13.865074 12.852838 11.529017 33 H 9.586506 10.942709 11.501270 10.806506 9.432100 34 H 9.056407 10.334821 10.683097 9.824777 8.473017 35 H 11.381039 12.412315 12.291951 11.113174 9.955624 36 H 6.241812 7.312771 7.304481 6.218602 4.922404 37 H 2.891061 4.220447 5.258711 5.290405 4.300068 38 H 1.085368 2.133040 3.388533 3.877971 3.408769 39 H 2.151228 1.085048 2.157419 3.411394 3.877958 40 H 3.877886 3.411347 2.157682 1.085151 2.150877 41 H 3.397218 3.877619 3.399203 2.149700 1.084764 42 H 8.236025 9.392205 9.536756 8.555536 7.272965 43 H 7.723226 8.987174 9.390138 8.621224 7.296919 31 32 33 34 35 31 C 0.000000 32 H 15.219197 0.000000 33 H 12.922940 4.162899 0.000000 34 H 12.070306 4.892948 3.510709 0.000000 35 H 13.504105 5.446017 6.989730 4.273892 0.000000 36 H 8.620637 6.649184 5.424835 4.525194 5.883199 37 H 6.590573 10.692544 7.327549 7.068789 10.230915 38 H 4.581644 12.433152 9.308952 8.994424 11.682238 39 H 2.669748 14.558045 11.664275 11.169996 13.406671 40 H 2.672874 13.186125 11.438162 10.321983 11.206270 41 H 4.599460 10.768706 8.996082 7.885203 9.046168 42 H 10.860842 4.588662 3.834296 4.499144 6.127456 43 H 10.768488 5.160543 2.780905 4.403544 7.178800 36 37 38 39 40 36 H 0.000000 37 H 5.548286 0.000000 38 H 6.590153 2.237904 0.000000 39 H 8.312436 4.673137 2.460051 0.000000 40 H 6.548648 6.313569 4.963046 4.304326 0.000000 41 H 4.119995 4.777574 4.301037 4.962645 2.486465 42 H 2.696515 7.046524 8.372586 10.305702 8.924358 43 H 3.402414 6.073365 7.634061 9.785544 9.185759 41 42 43 41 H 0.000000 42 H 6.573963 0.000000 43 H 6.823089 1.785307 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3407796 0.0578619 0.0550248 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2816.4013084324 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2816.3563757675 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 : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.99D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-15847.chk" B after Tr= 0.009503 -0.005961 0.003681 Rot= 1.000000 0.000108 -0.000013 -0.000336 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= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1269. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 1191 363. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 636. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2312 24. Error on total polarization charges = 0.00602 SCF Done: E(RAPFD) = -1753.57757541 A.U. after 10 cycles NFock= 10 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 0.000139728 -0.000086315 -0.000098269 2 9 0.000079362 0.000065868 0.000106820 3 9 -0.000005208 0.000021954 -0.000044649 4 8 -0.000066750 -0.000322079 0.000173752 5 1 0.000039891 0.000012046 -0.000039662 6 7 -0.000009110 -0.000107561 0.000098001 7 7 0.000051063 0.000165074 0.000041951 8 7 -0.000022299 -0.000053595 -0.000067003 9 7 0.000018543 0.000019978 -0.000031588 10 7 -0.000005615 0.000250314 -0.000090949 11 6 -0.000037703 -0.000089394 0.000199085 12 6 0.000029944 -0.000026523 -0.000201378 13 6 0.000036336 0.000096763 -0.000071047 14 6 0.000059151 0.000260413 -0.000089881 15 6 -0.000063929 -0.000080692 0.000029207 16 6 -0.000025690 0.000040067 0.000053586 17 6 -0.000075959 -0.000189911 -0.000127121 18 6 0.000041047 0.000227073 0.000014166 19 6 -0.000019056 -0.000223269 0.000024770 20 6 -0.000017452 0.000223424 -0.000063403 21 6 -0.000012786 -0.000054356 0.000102469 22 6 -0.000094688 0.000069696 0.000017224 23 6 -0.000130695 0.000016303 0.000032898 24 6 0.000118817 -0.000033631 -0.000084032 25 6 0.000023968 -0.000028695 0.000000875 26 6 -0.000029659 0.000013730 0.000081844 27 6 0.000027078 -0.000096401 -0.000002811 28 6 -0.000034060 0.000361679 -0.000063020 29 6 0.000040875 -0.000061695 -0.000117418 30 6 -0.000047324 0.000132142 0.000049827 31 6 0.000027914 -0.000562119 0.000155797 32 1 -0.000011784 -0.000007212 0.000043826 33 1 -0.000009095 0.000004138 -0.000023221 34 1 0.000012647 -0.000000954 -0.000033357 35 1 0.000000792 0.000006864 0.000008491 36 1 -0.000012892 -0.000022870 0.000040186 37 1 -0.000011345 0.000026569 -0.000017145 38 1 -0.000004225 0.000012686 0.000014837 39 1 0.000003087 -0.000002739 -0.000006665 40 1 0.000002071 0.000003808 -0.000011584 41 1 0.000000421 -0.000011455 0.000014401 42 1 0.000005305 0.000007457 0.000025426 43 1 -0.000010720 0.000023421 -0.000045236 ------------------------------------------------------------------- Cartesian Forces: Max 0.000562119 RMS 0.000103197 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000584655 RMS 0.000070230 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= -8.84D-06 DEPred=-1.31D-05 R= 6.74D-01 TightC=F SS= 1.41D+00 RLast= 4.24D-02 DXNew= 4.2426D-01 1.2715D-01 Trust test= 6.74D-01 RLast= 4.24D-02 DXMaxT set to 2.52D-01 ITU= 1 0 1 -1 0 0 Eigenvalues --- 0.00328 0.00918 0.01049 0.01165 0.01196 Eigenvalues --- 0.01327 0.01502 0.01574 0.01683 0.01694 Eigenvalues --- 0.01784 0.01795 0.01830 0.02023 0.02063 Eigenvalues --- 0.02064 0.02093 0.02122 0.02125 0.02132 Eigenvalues --- 0.02149 0.02167 0.02167 0.02180 0.02197 Eigenvalues --- 0.02200 0.02211 0.02236 0.02254 0.02258 Eigenvalues --- 0.02339 0.02450 0.02485 0.02510 0.02566 Eigenvalues --- 0.03039 0.03588 0.05439 0.05526 0.06194 Eigenvalues --- 0.07177 0.07742 0.09229 0.12577 0.13930 Eigenvalues --- 0.15652 0.15975 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16001 0.16004 0.16013 0.16086 Eigenvalues --- 0.16376 0.16988 0.20198 0.21955 0.22070 Eigenvalues --- 0.22524 0.22984 0.23402 0.23578 0.23676 Eigenvalues --- 0.23709 0.23978 0.24544 0.24886 0.24946 Eigenvalues --- 0.24953 0.24992 0.24997 0.25353 0.25574 Eigenvalues --- 0.26659 0.27198 0.27851 0.29840 0.33039 Eigenvalues --- 0.34369 0.34448 0.34878 0.35013 0.35216 Eigenvalues --- 0.35279 0.35308 0.35374 0.35521 0.35557 Eigenvalues --- 0.35724 0.35737 0.35775 0.35927 0.36026 Eigenvalues --- 0.40129 0.40993 0.41553 0.42289 0.42483 Eigenvalues --- 0.42686 0.43818 0.44407 0.45325 0.45390 Eigenvalues --- 0.45805 0.46521 0.46596 0.46657 0.47822 Eigenvalues --- 0.48247 0.48634 0.51063 0.51549 0.52084 Eigenvalues --- 0.53093 0.53890 0.54211 0.55688 0.56577 Eigenvalues --- 0.59827 0.64583 1.26144 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 RFO step: Lambda=-1.01755759D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.74604 0.13165 0.12231 Iteration 1 RMS(Cart)= 0.00250912 RMS(Int)= 0.00001269 Iteration 2 RMS(Cart)= 0.00001298 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 3.36432 0.00004 -0.00002 0.00016 0.00014 3.36446 R2 3.20272 0.00004 -0.00002 0.00011 0.00010 3.20282 R3 2.54207 -0.00015 0.00004 -0.00029 -0.00025 2.54182 R4 2.57989 -0.00002 -0.00029 0.00067 0.00038 2.58027 R5 1.82677 -0.00004 -0.00026 0.00057 0.00031 1.82708 R6 2.66870 0.00030 0.00011 0.00023 0.00034 2.66903 R7 2.56919 0.00003 0.00009 -0.00019 -0.00010 2.56909 R8 2.49215 -0.00023 -0.00009 0.00006 -0.00003 2.49212 R9 2.55391 -0.00008 -0.00011 0.00028 0.00018 2.55409 R10 2.49443 -0.00004 -0.00004 0.00004 0.00000 2.49444 R11 2.54693 0.00009 0.00003 -0.00000 0.00003 2.54696 R12 2.71700 -0.00007 0.00003 -0.00019 -0.00015 2.71685 R13 2.53081 -0.00009 -0.00006 0.00000 -0.00006 2.53075 R14 2.53794 -0.00005 0.00018 -0.00050 -0.00032 2.53762 R15 2.19712 0.00000 0.00002 -0.00006 -0.00003 2.19708 R16 2.04327 -0.00004 -0.00008 0.00015 0.00007 2.04334 R17 2.04036 -0.00001 -0.00007 0.00014 0.00007 2.04042 R18 2.92454 0.00002 0.00009 -0.00020 -0.00011 2.92443 R19 2.05594 0.00001 -0.00006 0.00016 0.00009 2.05604 R20 2.06555 -0.00005 -0.00007 0.00010 0.00002 2.06558 R21 2.96060 0.00010 0.00051 -0.00094 -0.00043 2.96016 R22 2.78454 -0.00003 -0.00034 0.00074 0.00040 2.78494 R23 2.64051 0.00001 -0.00003 0.00009 0.00006 2.64057 R24 2.63678 0.00015 0.00008 0.00007 0.00015 2.63693 R25 2.62495 0.00002 -0.00001 0.00007 0.00006 2.62500 R26 2.04736 0.00000 -0.00007 0.00018 0.00011 2.04747 R27 2.64623 0.00011 0.00014 -0.00015 -0.00001 2.64622 R28 2.59951 -0.00012 -0.00006 -0.00007 -0.00013 2.59938 R29 2.05859 -0.00000 -0.00004 0.00010 0.00005 2.05865 R30 2.57996 -0.00011 -0.00004 -0.00010 -0.00013 2.57983 R31 2.61871 -0.00015 0.00005 -0.00037 -0.00033 2.61839 R32 2.04940 -0.00002 0.00003 -0.00009 -0.00007 2.04934 R33 2.64099 -0.00001 -0.00006 0.00010 0.00004 2.64104 R34 2.04461 -0.00003 -0.00004 0.00004 -0.00000 2.04461 R35 2.77738 0.00003 0.00003 -0.00005 -0.00001 2.77737 R36 2.64912 0.00004 0.00005 -0.00008 -0.00003 2.64909 R37 2.65012 0.00007 0.00002 0.00008 0.00010 2.65022 R38 2.62041 -0.00009 -0.00001 -0.00013 -0.00014 2.62027 R39 2.05105 -0.00002 -0.00007 0.00016 0.00008 2.05113 R40 2.64897 0.00004 0.00002 0.00002 0.00005 2.64901 R41 2.05044 -0.00000 -0.00005 0.00011 0.00006 2.05051 R42 2.64965 0.00005 0.00003 0.00000 0.00003 2.64968 R43 2.70253 -0.00006 -0.00005 0.00002 -0.00003 2.70250 R44 2.61944 -0.00009 -0.00002 -0.00010 -0.00012 2.61932 R45 2.05064 0.00000 -0.00005 0.00013 0.00008 2.05072 R46 2.04991 -0.00002 -0.00004 0.00006 0.00002 2.04992 A1 1.55115 -0.00009 -0.00005 -0.00014 -0.00019 1.55096 A2 1.89534 -0.00000 0.00025 -0.00059 -0.00034 1.89500 A3 1.78677 -0.00008 -0.00041 0.00101 0.00060 1.78737 A4 1.78402 -0.00018 -0.00047 0.00098 0.00051 1.78453 A5 1.91605 0.00009 0.00025 -0.00048 -0.00023 1.91582 A6 2.10606 -0.00009 -0.00012 0.00008 -0.00004 2.10602 A7 2.25116 -0.00000 -0.00020 0.00063 0.00043 2.25159 A8 1.95771 -0.00007 -0.00009 -0.00006 -0.00015 1.95756 A9 2.01221 0.00017 0.00054 -0.00120 -0.00066 2.01156 A10 2.15024 -0.00007 -0.00026 0.00061 0.00036 2.15060 A11 2.12070 -0.00010 -0.00029 0.00058 0.00030 2.12100 A12 1.92558 0.00000 0.00009 -0.00031 -0.00021 1.92537 A13 2.21856 -0.00002 -0.00002 0.00005 0.00003 2.21859 A14 2.13905 0.00002 -0.00007 0.00026 0.00018 2.13923 A15 1.93342 -0.00002 0.00010 -0.00040 -0.00030 1.93312 A16 1.87913 0.00005 0.00011 0.00006 0.00017 1.87930 A17 1.91893 -0.00004 -0.00013 0.00008 -0.00005 1.91888 A18 1.92668 0.00002 0.00022 -0.00041 -0.00019 1.92649 A19 1.88808 0.00000 -0.00015 0.00034 0.00019 1.88827 A20 1.91784 -0.00001 -0.00016 0.00033 0.00018 1.91801 A21 1.82904 -0.00000 -0.00016 0.00033 0.00017 1.82921 A22 1.94799 0.00006 0.00027 -0.00025 0.00002 1.94801 A23 1.96123 -0.00013 -0.00007 -0.00093 -0.00100 1.96023 A24 1.90283 -0.00001 0.00016 -0.00005 0.00011 1.90294 A25 1.95857 0.00006 -0.00014 0.00055 0.00041 1.95898 A26 1.86507 0.00002 -0.00005 0.00035 0.00030 1.86537 A27 2.08459 -0.00001 -0.00010 0.00021 0.00011 2.08470 A28 2.11727 0.00007 0.00002 0.00013 0.00016 2.11742 A29 2.07587 -0.00007 0.00011 -0.00043 -0.00032 2.07554 A30 2.08018 0.00004 0.00007 -0.00004 0.00004 2.08021 A31 2.13020 0.00000 -0.00014 0.00035 0.00020 2.13040 A32 2.07030 -0.00004 0.00009 -0.00040 -0.00031 2.06999 A33 2.07030 -0.00001 -0.00004 0.00007 0.00003 2.07033 A34 2.09133 0.00002 0.00008 -0.00014 -0.00006 2.09126 A35 2.12004 -0.00002 -0.00006 0.00014 0.00007 2.12011 A36 2.05326 -0.00006 -0.00019 0.00022 0.00003 2.05330 A37 2.07536 0.00004 0.00006 0.00002 0.00009 2.07545 A38 2.15273 0.00002 0.00011 -0.00021 -0.00010 2.15263 A39 2.12892 0.00013 0.00039 -0.00055 -0.00016 2.12876 A40 2.06719 0.00006 0.00023 -0.00033 -0.00009 2.06710 A41 2.11141 -0.00004 0.00010 -0.00034 -0.00024 2.11117 A42 2.10299 -0.00003 -0.00033 0.00068 0.00035 2.10335 A43 2.22483 -0.00026 -0.00012 -0.00062 -0.00073 2.22410 A44 2.04780 0.00018 0.00004 0.00057 0.00062 2.04842 A45 2.01054 0.00008 0.00007 0.00004 0.00011 2.01065 A46 1.96582 0.00011 0.00010 0.00009 0.00020 1.96602 A47 2.19477 -0.00014 -0.00019 -0.00003 -0.00022 2.19455 A48 2.12130 0.00004 0.00009 -0.00011 -0.00002 2.12128 A49 1.94715 0.00001 0.00006 -0.00007 -0.00001 1.94713 A50 2.10328 -0.00000 -0.00016 0.00038 0.00022 2.10350 A51 2.23255 -0.00001 0.00011 -0.00029 -0.00018 2.23237 A52 2.00285 0.00004 -0.00003 0.00019 0.00017 2.00302 A53 2.09265 -0.00002 -0.00000 -0.00007 -0.00007 2.09257 A54 2.18757 -0.00003 0.00002 -0.00012 -0.00010 2.18746 A55 2.12272 -0.00001 -0.00006 0.00009 0.00003 2.12274 A56 2.07990 0.00001 0.00003 -0.00004 -0.00001 2.07989 A57 2.08057 0.00000 0.00003 -0.00005 -0.00002 2.08055 A58 2.10547 0.00002 -0.00001 0.00005 0.00004 2.10551 A59 2.10460 0.00001 0.00005 -0.00008 -0.00003 2.10457 A60 2.07303 -0.00002 -0.00004 0.00002 -0.00001 2.07302 A61 2.08887 -0.00002 -0.00006 0.00011 0.00004 2.08891 A62 2.10326 0.00000 -0.00003 0.00005 0.00002 2.10327 A63 2.09105 0.00002 0.00009 -0.00015 -0.00006 2.09098 A64 2.09705 0.00001 0.00011 -0.00022 -0.00012 2.09694 A65 2.09177 -0.00013 -0.00008 -0.00008 -0.00016 2.09161 A66 2.09435 0.00012 -0.00003 0.00031 0.00028 2.09463 A67 2.08909 0.00001 -0.00007 0.00019 0.00012 2.08921 A68 2.09080 0.00001 0.00010 -0.00019 -0.00009 2.09071 A69 2.10330 -0.00002 -0.00003 -0.00000 -0.00003 2.10327 A70 2.10530 -0.00002 0.00001 -0.00008 -0.00007 2.10523 A71 2.07600 0.00001 0.00006 -0.00010 -0.00004 2.07596 A72 2.10188 0.00001 -0.00007 0.00018 0.00011 2.10199 A73 3.13366 0.00058 0.00210 0.01184 0.01395 3.14760 A74 3.14051 0.00004 0.00019 0.00044 0.00063 3.14114 D1 -0.00726 0.00006 0.00072 0.00159 0.00230 -0.00496 D2 3.08014 0.00004 0.00073 0.00063 0.00136 3.08150 D3 -0.00022 -0.00007 -0.00088 -0.00140 -0.00228 -0.00250 D4 3.12116 -0.00002 -0.00024 -0.00062 -0.00085 3.12030 D5 -2.89092 0.00001 -0.00147 0.00412 0.00265 -2.88827 D6 -0.83392 0.00004 -0.00124 0.00413 0.00289 -0.83102 D7 1.26094 0.00002 -0.00116 0.00377 0.00260 1.26355 D8 0.00416 0.00001 0.00007 0.00035 0.00043 0.00459 D9 3.13737 0.00000 0.00012 -0.00033 -0.00021 3.13716 D10 -0.01258 0.00000 -0.00009 0.00002 -0.00008 -0.01265 D11 3.12848 -0.00001 0.00021 -0.00074 -0.00053 3.12795 D12 -0.01335 0.00001 -0.00004 0.00053 0.00050 -0.01285 D13 -3.01710 0.00001 0.00049 -0.00108 -0.00059 -3.01769 D14 0.00569 -0.00001 -0.00002 -0.00055 -0.00058 0.00511 D15 -3.12768 -0.00001 -0.00007 0.00012 0.00004 -3.12764 D16 0.01721 -0.00001 0.00009 -0.00037 -0.00028 0.01693 D17 -3.12388 0.00000 -0.00019 0.00034 0.00015 -3.12373 D18 3.00618 -0.00001 -0.00048 0.00135 0.00087 3.00704 D19 -0.13491 0.00000 -0.00077 0.00206 0.00130 -0.13362 D20 1.73419 0.00004 -0.00029 0.00153 0.00125 1.73544 D21 -0.37404 0.00001 -0.00069 0.00224 0.00155 -0.37250 D22 -2.46304 0.00001 -0.00049 0.00176 0.00126 -2.46178 D23 -1.24030 0.00003 0.00031 -0.00031 -0.00000 -1.24030 D24 2.93465 -0.00001 -0.00009 0.00039 0.00030 2.93495 D25 0.84565 -0.00000 0.00011 -0.00009 0.00002 0.84567 D26 0.01298 -0.00003 -0.00033 -0.00132 -0.00166 0.01132 D27 -3.07701 -0.00001 -0.00034 -0.00042 -0.00076 -3.07777 D28 -0.01346 -0.00002 -0.00036 0.00025 -0.00012 -0.01358 D29 -3.13915 0.00001 0.00012 0.00026 0.00038 -3.13877 D30 1.20925 0.00001 -0.00007 0.00066 0.00059 1.20984 D31 -0.87826 -0.00006 -0.00037 0.00079 0.00042 -0.87784 D32 -2.94089 -0.00012 -0.00033 0.00005 -0.00028 -2.94117 D33 -2.99414 0.00007 0.00028 0.00021 0.00049 -2.99365 D34 1.20153 -0.00000 -0.00002 0.00035 0.00032 1.20185 D35 -0.86109 -0.00006 0.00002 -0.00040 -0.00038 -0.86147 D36 -0.89514 0.00007 0.00013 0.00059 0.00072 -0.89443 D37 -2.98265 -0.00000 -0.00018 0.00072 0.00054 -2.98211 D38 1.23791 -0.00006 -0.00014 -0.00002 -0.00016 1.23775 D39 -0.08854 -0.00004 0.00008 -0.00056 -0.00048 -0.08902 D40 -3.11686 -0.00003 -0.00023 0.00037 0.00013 -3.11673 D41 1.92360 -0.00001 0.00014 -0.00033 -0.00019 1.92341 D42 -1.10472 -0.00000 -0.00018 0.00060 0.00042 -1.10430 D43 -2.23909 0.00007 0.00003 0.00051 0.00055 -2.23854 D44 1.01578 0.00008 -0.00028 0.00144 0.00116 1.01693 D45 0.13052 -0.00004 0.00006 -0.00121 -0.00115 0.12937 D46 -3.00569 -0.00003 0.00015 -0.00113 -0.00098 -3.00667 D47 -1.92551 0.00002 0.00040 -0.00137 -0.00097 -1.92648 D48 1.22147 0.00003 0.00049 -0.00129 -0.00080 1.22067 D49 2.27282 -0.00002 0.00032 -0.00185 -0.00154 2.27129 D50 -0.86338 -0.00001 0.00040 -0.00178 -0.00137 -0.86475 D51 -3.05810 0.00000 -0.00016 0.00053 0.00037 -3.05773 D52 0.00638 -0.00001 0.00017 -0.00094 -0.00077 0.00561 D53 -0.02708 0.00000 0.00014 -0.00034 -0.00019 -0.02727 D54 3.03740 -0.00002 0.00048 -0.00181 -0.00133 3.03607 D55 0.02726 0.00001 0.00031 -0.00099 -0.00069 0.02657 D56 3.10895 -0.00000 0.00032 -0.00077 -0.00044 3.10850 D57 -3.00161 0.00002 0.00000 -0.00011 -0.00011 -3.00173 D58 0.08008 0.00000 0.00002 0.00011 0.00013 0.08021 D59 3.14000 -0.00000 0.00014 -0.00076 -0.00062 3.13938 D60 -0.06091 -0.00001 -0.00028 0.00055 0.00027 -0.06065 D61 0.07286 0.00001 -0.00017 0.00063 0.00045 0.07332 D62 -3.12805 0.00001 -0.00059 0.00194 0.00134 -3.12671 D63 -3.10679 -0.00000 -0.00021 0.00087 0.00066 -3.10613 D64 0.09762 0.00000 0.00003 0.00023 0.00026 0.09788 D65 0.09483 0.00000 0.00022 -0.00046 -0.00024 0.09459 D66 -2.98394 0.00001 0.00046 -0.00110 -0.00064 -2.98458 D67 -0.04120 0.00000 -0.00004 0.00021 0.00017 -0.04103 D68 3.03456 0.00000 -0.00030 0.00089 0.00059 3.03516 D69 3.03450 -0.00002 -0.00005 0.00018 0.00013 3.03463 D70 -0.04566 -0.00001 -0.00007 -0.00006 -0.00013 -0.04579 D71 0.07494 0.00001 0.00009 0.00031 0.00040 0.07534 D72 -3.12535 -0.00001 0.00010 -0.00071 -0.00061 -3.12596 D73 -3.07195 -0.00000 0.00000 0.00024 0.00024 -3.07171 D74 0.01095 -0.00002 0.00002 -0.00079 -0.00077 0.01018 D75 0.00778 0.00006 0.00092 0.00099 0.00191 0.00969 D76 3.13247 0.00004 0.00040 0.00098 0.00139 3.13386 D77 -3.11174 0.00002 0.00022 0.00013 0.00035 -3.11139 D78 0.01295 -0.00001 -0.00030 0.00012 -0.00018 0.01278 D79 -2.97235 -0.00001 -0.00038 0.00022 -0.00016 -2.97251 D80 0.16715 -0.00001 -0.00035 0.00036 0.00001 0.16716 D81 0.18694 0.00001 0.00016 0.00023 0.00039 0.18733 D82 -2.95674 0.00002 0.00019 0.00037 0.00056 -2.95618 D83 -3.13690 0.00000 0.00000 0.00012 0.00012 -3.13678 D84 0.01931 0.00000 -0.00003 0.00022 0.00019 0.01950 D85 0.00679 -0.00000 -0.00003 -0.00002 -0.00005 0.00674 D86 -3.12019 -0.00000 -0.00006 0.00008 0.00001 -3.12018 D87 3.13725 -0.00000 -0.00001 -0.00011 -0.00012 3.13713 D88 -0.00265 -0.00000 0.00003 -0.00022 -0.00019 -0.00284 D89 -0.00638 0.00000 0.00002 0.00003 0.00004 -0.00633 D90 3.13690 0.00000 0.00006 -0.00008 -0.00003 3.13688 D91 -0.00243 0.00000 0.00002 0.00003 0.00005 -0.00238 D92 -3.13885 -0.00000 -0.00000 -0.00001 -0.00001 -3.13886 D93 3.12482 0.00000 0.00006 -0.00007 -0.00002 3.12480 D94 -0.01161 -0.00000 0.00004 -0.00011 -0.00007 -0.01168 D95 -0.00243 -0.00000 -0.00001 -0.00003 -0.00004 -0.00247 D96 -3.14153 -0.00001 -0.00002 -0.00010 -0.00012 3.14154 D97 3.13403 0.00000 0.00002 0.00000 0.00002 3.13405 D98 -0.00506 -0.00000 0.00000 -0.00007 -0.00007 -0.00513 D99 0.00283 0.00000 -0.00000 0.00004 0.00003 0.00287 D100 -3.14034 -0.00000 -0.00001 -0.00000 -0.00001 -3.14035 D101 -3.14126 0.00000 0.00001 0.00010 0.00012 -3.14114 D102 -0.00124 0.00000 0.00001 0.00006 0.00007 -0.00118 D103 0.00161 -0.00000 -0.00000 -0.00003 -0.00003 0.00158 D104 3.14149 -0.00000 -0.00004 0.00008 0.00004 3.14153 D105 -3.13839 0.00000 0.00000 0.00001 0.00001 -3.13838 D106 0.00149 0.00000 -0.00004 0.00012 0.00008 0.00157 Item Value Threshold Converged? Maximum Force 0.000585 0.000002 NO RMS Force 0.000070 0.000001 NO Maximum Displacement 0.019915 0.000006 NO RMS Displacement 0.002510 0.000004 NO Predicted change in Energy=-5.087514D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.189908 5.322164 7.767596 2 9 0 -0.085860 7.406531 1.297315 3 9 0 3.017334 10.136725 4.854594 4 8 0 2.701315 5.901632 5.079942 5 1 0 1.748620 5.740645 5.044487 6 7 0 4.800373 6.212806 1.522850 7 7 0 4.795816 8.216296 2.575395 8 7 0 4.680609 7.208225 3.468283 9 7 0 1.887089 7.703697 8.785397 10 7 0 -0.104180 9.182671 15.967892 11 6 0 4.867733 7.567335 1.428191 12 6 0 4.672765 6.025512 2.822003 13 6 0 4.420229 7.483292 4.855187 14 6 0 2.919008 7.293583 5.179586 15 6 0 2.065943 8.087382 4.132718 16 6 0 1.310225 7.386481 3.189237 17 6 0 0.636092 8.092817 2.201203 18 6 0 0.638560 9.492839 2.172499 19 6 0 1.425792 10.148645 3.090252 20 6 0 2.147750 9.476906 4.034329 21 6 0 2.564534 7.821589 6.509031 22 6 0 2.205013 7.097503 7.634333 23 6 0 1.756438 5.481968 9.398275 24 6 0 1.645843 6.824329 9.771177 25 6 0 1.277393 7.307108 11.109549 26 6 0 1.212913 6.442285 12.210944 27 6 0 0.857426 6.918780 13.463622 28 6 0 0.562411 8.278925 13.630975 29 6 0 0.629447 9.153761 12.537268 30 6 0 0.985403 8.666994 11.289235 31 6 0 0.195331 8.773913 14.921490 32 1 0 4.980830 8.090627 0.488747 33 1 0 4.572691 5.082089 3.337549 34 1 0 1.289034 6.303641 3.158804 35 1 0 -0.019964 10.006494 1.473020 36 1 0 2.576877 8.898374 6.637260 37 1 0 1.584087 4.605939 10.009428 38 1 0 1.453644 5.389597 12.101341 39 1 0 0.810629 6.247996 14.315245 40 1 0 0.400992 10.205834 12.673625 41 1 0 1.040924 9.333200 10.434940 42 1 0 4.723419 8.509692 5.050993 43 1 0 4.994564 6.799180 5.485188 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.168559 0.000000 3 F 5.687724 5.453256 0.000000 4 O 2.796570 4.933694 4.252842 0.000000 5 H 2.790194 4.492415 4.579434 0.966851 0.000000 6 N 6.826758 5.034989 5.447650 4.141954 4.683808 7 N 6.490432 5.110770 3.470706 4.002170 4.637960 8 N 5.314594 5.241340 3.642040 2.867445 3.637962 9 N 2.607550 7.749336 4.759022 4.200095 4.226956 10 N 9.349396 14.777714 11.582722 11.712535 11.601775 11 C 7.238756 4.957930 4.665402 4.561055 5.113048 12 C 5.578366 5.184245 4.875854 3.000043 3.683913 13 C 4.257574 5.741879 3.001469 2.346664 3.195332 14 C 3.334048 4.910602 2.863345 1.412391 1.949276 15 C 4.568822 3.623993 2.371931 2.465448 2.537556 16 C 5.098688 2.351345 3.640257 2.777530 2.518516 17 C 6.409025 1.345071 4.109544 4.165763 3.854180 18 C 7.148869 2.375587 3.642360 5.060134 4.853815 19 C 6.764343 3.608171 2.376141 4.860344 4.832568 20 C 5.585781 4.094717 1.365420 3.765944 3.890935 21 C 2.823377 5.861642 2.881326 2.397341 2.672253 22 C 1.780398 6.745472 4.198057 2.863797 2.959165 23 C 1.694860 8.527811 6.625832 4.440373 4.361473 24 C 2.562585 8.668569 6.084878 4.896230 4.850415 25 C 3.992661 9.906982 7.082273 6.352879 6.281786 26 C 4.685353 11.032854 8.427378 7.304713 7.220622 27 C 6.063778 12.212564 9.441172 8.644108 8.547752 28 C 6.765382 12.381458 9.300695 9.129436 9.032039 29 C 6.313948 11.397413 8.105041 8.395277 8.309252 30 C 5.004064 10.127924 6.906045 7.010485 6.938508 31 C 8.189695 13.695508 10.543403 10.553957 10.448378 32 H 8.272562 5.176207 5.206002 5.573775 6.060064 33 H 5.035932 5.591751 5.501810 2.685076 3.364923 34 H 4.797482 2.563560 4.533791 2.418041 2.020887 35 H 8.151575 2.606726 4.547217 6.104518 5.837871 36 H 3.770502 6.150673 2.214816 3.379525 3.632381 37 H 2.430187 9.302309 7.695200 5.217935 5.095612 38 H 4.396360 11.097976 8.803164 7.149748 7.071735 39 H 6.755093 13.100091 10.464018 9.433211 9.331891 40 H 7.149795 11.725764 8.245439 9.026719 8.941910 41 H 4.952100 9.406269 5.974287 6.573322 6.516461 42 H 4.894787 6.199695 2.365699 3.300261 4.064123 43 H 3.906029 6.611948 3.930178 2.495758 3.442508 6 7 8 9 10 6 N 0.000000 7 N 2.263149 0.000000 8 N 2.188587 1.351565 0.000000 9 N 7.965838 6.876597 6.026687 0.000000 10 N 15.541364 14.293454 13.528964 7.598733 0.000000 11 C 1.359503 1.319999 2.079891 7.939226 15.450959 12 C 1.318773 2.208051 1.347794 6.792523 14.338803 13 C 3.586519 2.424008 1.437694 4.681018 12.118184 14 C 4.251979 3.340003 2.457454 3.772921 11.362037 15 C 4.219308 3.145487 2.837405 4.671897 12.082236 16 C 4.041718 3.635208 3.386610 5.634750 12.981559 17 C 4.619073 4.178345 4.329677 6.713272 13.829589 18 C 5.338665 4.367455 4.820443 6.963496 13.818855 19 C 5.416214 3.918688 4.402590 6.214921 13.004135 20 C 4.898805 3.275650 3.447128 5.077880 12.147745 21 C 5.696417 4.539594 3.755015 2.377955 9.921926 22 C 6.698418 5.792824 4.847350 1.339215 8.895421 23 C 8.474786 7.953997 6.833414 2.308413 7.766400 24 C 8.852114 7.977417 7.005972 1.342851 6.857379 25 C 10.271986 9.275652 8.365442 2.435302 5.387947 26 C 11.276431 10.432072 9.436403 3.712148 4.833127 27 C 12.594732 11.651093 10.705480 4.854079 3.510165 28 C 12.993686 11.838560 11.017544 5.056212 2.592736 29 C 12.139327 10.838653 10.121438 4.214366 3.508308 30 C 10.768441 9.521208 8.772107 2.830227 4.831453 31 C 14.397543 13.187171 12.399397 6.454381 1.162647 32 H 2.151313 2.098600 3.121922 8.863146 16.329538 33 H 2.150231 3.233252 2.132884 6.615462 14.078830 34 H 3.874803 4.036848 3.523752 5.828926 13.202371 35 H 6.134346 5.254692 5.822952 7.900037 14.518508 36 H 6.189782 4.678426 4.162296 2.552950 9.712342 37 H 9.216753 8.866495 7.690704 3.344573 7.700651 38 H 11.125769 10.483511 9.394169 4.066745 5.635996 39 H 13.400174 12.553088 11.556616 5.818681 3.490048 40 H 12.634818 11.191381 10.584853 4.856695 3.486295 41 H 10.163448 8.781751 8.142306 2.468252 5.652210 42 H 4.210631 2.493975 2.049542 4.758168 11.955638 43 H 4.010195 3.242625 2.081776 4.622330 11.898122 11 12 13 14 15 11 C 0.000000 12 C 2.087569 0.000000 13 C 3.457112 2.514505 0.000000 14 C 4.236204 3.200291 1.547542 0.000000 15 C 3.928733 3.572787 2.535655 1.566451 0.000000 16 C 3.973644 3.646063 3.529431 2.560918 1.397328 17 C 4.333643 4.577540 4.662064 3.836828 2.403176 18 C 4.706109 5.359013 5.053327 4.368037 2.802712 19 C 4.612218 5.254999 4.380153 3.840102 2.396942 20 C 4.223354 4.444948 3.132485 2.583284 1.395404 21 C 5.584291 4.611368 2.508635 1.473726 2.442561 22 C 6.769565 5.513391 3.574865 2.563985 3.641497 23 C 8.806313 7.214414 5.633891 4.736123 5.883032 24 C 8.974299 7.621770 5.683168 4.787887 5.793444 25 C 10.328938 9.047346 7.001822 6.153012 7.064475 26 C 11.440769 10.014814 8.091831 7.285291 8.288047 27 C 12.702550 11.340141 9.333670 8.544932 9.481134 28 C 12.959556 11.781628 9.619264 8.828955 9.618429 29 C 11.995474 10.978194 8.727821 7.927033 8.592854 30 C 10.654667 9.605628 7.388921 6.553847 7.260802 31 C 14.330257 13.190857 10.992994 10.223233 10.971240 32 H 1.081287 3.131084 4.443977 5.185591 4.666381 33 H 3.147880 1.079745 2.844688 3.319408 3.993478 34 H 4.171214 3.411807 3.751489 2.778553 2.175736 35 H 5.462700 6.299975 6.125432 5.453080 3.886901 36 H 5.844149 5.215580 2.928512 2.194818 2.681696 37 H 9.653488 7.950736 6.548974 5.686196 6.847507 38 H 11.415545 9.842421 8.104994 7.326879 8.435158 39 H 13.574863 12.126839 10.200385 9.433917 10.423195 40 H 12.384395 11.522917 9.202960 8.425096 8.955836 41 H 9.944057 9.060237 6.780524 5.941885 6.505438 42 H 3.746139 3.337981 1.088008 2.179760 2.843194 43 H 4.131025 2.791894 1.093056 2.155402 3.473537 16 17 18 19 20 16 C 0.000000 17 C 1.389092 0.000000 18 C 2.433441 1.400318 0.000000 19 C 2.766351 2.374965 1.375531 0.000000 20 C 2.405308 2.749757 2.396731 1.365187 0.000000 21 C 3.575422 4.727562 5.030702 4.289518 3.006316 22 C 4.543460 5.742044 6.166282 5.528591 4.315654 23 C 6.509872 7.737543 8.339579 7.853557 6.699595 24 C 6.614423 7.741652 8.116371 7.465537 6.340308 25 C 7.920778 8.965894 9.222603 8.509141 7.451463 26 C 9.071503 10.161294 10.507433 9.847306 8.771538 27 C 10.294987 11.325610 11.582881 10.879424 9.854974 28 C 10.506454 11.431525 11.522850 10.740024 9.800208 29 C 9.537946 10.390375 10.370318 9.532579 8.643474 30 C 8.207021 9.112850 9.160634 8.343414 7.391933 31 C 11.866496 12.746132 12.776936 11.974227 11.083159 32 H 4.611053 4.670038 4.863798 4.862259 4.745447 33 H 3.996987 5.084543 6.024072 5.969432 5.067570 34 H 1.083475 2.131780 3.401015 3.848046 3.401992 35 H 3.402833 2.150074 1.089388 2.173904 3.397021 36 H 3.972291 4.908582 4.903525 3.933121 2.700759 37 H 7.370307 8.603802 9.284034 8.866884 7.729544 38 H 9.134206 10.295073 10.774176 10.190635 9.069982 39 H 11.195258 12.254952 12.570000 11.899325 10.858683 40 H 9.936251 10.686054 10.527984 9.638181 8.844204 41 H 7.507493 8.336478 8.273773 7.399832 6.497195 42 H 4.046928 5.000133 5.092973 4.171931 2.933117 43 H 4.380715 5.608416 6.099547 5.448923 4.168880 21 22 23 24 25 21 C 0.000000 22 C 1.385590 0.000000 23 C 3.804547 2.433653 0.000000 24 C 3.532720 2.225623 1.397576 0.000000 25 C 4.804809 3.602991 2.547367 1.469719 0.000000 26 C 6.020064 4.728525 3.021379 2.507160 1.401837 27 C 7.217729 5.985695 4.404508 3.776860 2.422566 28 C 7.412134 6.328793 5.211949 4.264706 2.795213 29 C 6.469844 5.545212 4.960387 3.756405 2.422466 30 C 5.104774 4.160417 3.783465 2.477115 1.402439 31 C 8.791445 7.742857 6.616634 5.694786 4.225312 32 H 6.492665 7.729867 9.827589 9.944303 11.275229 33 H 4.647134 5.303785 6.695042 7.279657 8.730045 34 H 3.892954 4.636765 6.310675 6.642432 8.013827 35 H 6.067524 7.167602 9.297129 9.042151 10.091210 36 H 1.084463 2.091787 4.468574 3.871682 4.921601 37 H 4.853294 3.497788 1.081961 2.232002 2.932686 38 H 6.198596 4.841040 2.721540 2.743185 2.166002 39 H 8.154100 6.877540 5.065367 4.655996 3.408236 40 H 6.954693 6.189563 5.905934 4.626925 3.408375 41 H 4.474273 3.767871 4.051990 2.664760 2.148503 42 H 2.694465 3.874311 6.071981 5.881501 7.073005 43 H 2.828184 3.534036 5.247167 5.439142 6.760828 26 27 28 29 30 26 C 0.000000 27 C 1.386586 0.000000 28 C 2.410993 1.401797 0.000000 29 C 2.792673 2.430071 1.402151 0.000000 30 C 2.418809 2.792953 2.411071 1.386085 0.000000 31 C 3.717395 2.450564 1.430101 2.453010 3.718725 32 H 12.422727 13.664665 13.866364 12.854246 11.530229 33 H 9.585164 10.941388 11.500292 10.805670 9.431304 34 H 9.053521 10.332180 10.681577 9.824145 8.472399 35 H 11.380974 12.412829 12.293882 11.116045 9.958067 36 H 6.241692 7.312627 7.304371 6.218344 4.922114 37 H 2.890780 4.220039 5.258351 5.289991 4.299825 38 H 1.085411 2.133000 3.388553 3.877920 3.408826 39 H 2.151201 1.085082 2.157431 3.411378 3.877993 40 H 3.877833 3.411326 2.157673 1.085192 2.150837 41 H 3.397228 3.877629 3.399281 2.149719 1.084774 42 H 8.237883 9.394106 9.538518 8.556853 7.274144 43 H 7.724251 8.988083 9.390819 8.621492 7.297196 31 32 33 34 35 31 C 0.000000 32 H 15.220774 0.000000 33 H 12.922017 4.163359 0.000000 34 H 12.068935 4.894066 3.508068 0.000000 35 H 13.506552 5.444932 6.987039 4.273929 0.000000 36 H 8.620656 6.650990 5.425440 4.526681 5.885651 37 H 6.590068 10.692254 7.326148 7.064014 10.227866 38 H 4.581505 12.433380 9.307366 8.990636 11.681116 39 H 2.669528 14.558775 11.662858 11.166832 13.406675 40 H 2.673124 13.187884 11.437576 10.322187 11.210285 41 H 4.599669 10.770033 8.995459 7.885553 9.049576 42 H 10.862785 4.588678 3.834981 4.499116 6.127152 43 H 10.769216 5.160663 2.781857 4.403245 7.178429 36 37 38 39 40 36 H 0.000000 37 H 5.548167 0.000000 38 H 6.590095 2.237685 0.000000 39 H 8.312376 4.672756 2.460018 0.000000 40 H 6.548407 6.313199 4.963036 4.304323 0.000000 41 H 4.119539 4.777352 4.301074 4.962689 2.486506 42 H 2.697212 7.048459 8.374594 10.307839 8.925513 43 H 3.402807 6.075394 7.635347 9.786676 9.185850 41 42 43 41 H 0.000000 42 H 6.574634 0.000000 43 H 6.822945 1.785469 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3407907 0.0578661 0.0550345 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2816.5256641381 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2816.4807292071 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 : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.99D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-15847.chk" B after Tr= 0.002569 -0.002030 0.001723 Rot= 1.000000 0.000061 -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= 36289452. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1121. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 3012 2918. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1121. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2287 372. Error on total polarization charges = 0.00602 SCF Done: E(RAPFD) = -1753.57757528 A.U. after 9 cycles NFock= 9 Conv=0.85D-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 -0.000077233 -0.000074326 -0.000012718 2 9 0.000003706 -0.000001018 0.000056495 3 9 -0.000067827 -0.000081778 -0.000088120 4 8 -0.000180548 -0.000247666 0.000031863 5 1 0.000198082 0.000017049 -0.000034543 6 7 -0.000051853 -0.000299546 -0.000069254 7 7 -0.000018378 0.000330297 0.000136406 8 7 0.000103657 0.000043587 -0.000320799 9 7 -0.000047277 0.000059806 -0.000103223 10 7 0.000014256 -0.000237600 0.000150214 11 6 0.000014120 -0.000220534 0.000501425 12 6 0.000010035 0.000047324 -0.000241814 13 6 -0.000007444 0.000100174 -0.000023624 14 6 -0.000020733 0.000201027 0.000083502 15 6 -0.000089985 0.000019495 -0.000049417 16 6 -0.000015336 0.000021284 0.000008182 17 6 0.000020696 -0.000145761 -0.000107489 18 6 -0.000001464 0.000216514 -0.000037237 19 6 -0.000015951 -0.000189306 0.000036308 20 6 0.000088831 0.000230993 0.000134749 21 6 0.000086021 -0.000063554 -0.000113611 22 6 0.000078511 0.000028882 0.000062205 23 6 0.000044613 0.000014394 0.000050207 24 6 0.000000388 -0.000088409 0.000046152 25 6 -0.000011420 -0.000009542 0.000012545 26 6 0.000013866 -0.000078468 0.000020930 27 6 0.000012296 -0.000039742 -0.000016809 28 6 0.000024052 -0.000305099 0.000152500 29 6 -0.000018038 0.000110587 0.000000185 30 6 -0.000014772 0.000041239 0.000043417 31 6 -0.000030048 0.000514211 -0.000318293 32 1 -0.000024248 -0.000026095 0.000077093 33 1 0.000009334 0.000030691 -0.000034357 34 1 -0.000006594 0.000028147 -0.000000181 35 1 -0.000005798 -0.000014835 0.000024142 36 1 -0.000013296 0.000020384 -0.000005455 37 1 0.000004983 0.000020343 -0.000024841 38 1 -0.000008337 0.000039108 0.000007705 39 1 0.000006916 0.000002322 -0.000030508 40 1 0.000006135 -0.000021057 -0.000009122 41 1 -0.000008844 -0.000005220 0.000030695 42 1 0.000017225 -0.000028980 0.000006898 43 1 -0.000022298 0.000040680 -0.000032405 ------------------------------------------------------------------- Cartesian Forces: Max 0.000514211 RMS 0.000118648 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000607783 RMS 0.000080404 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= 1.25D-07 DEPred=-5.09D-06 R=-2.45D-02 Trust test=-2.45D-02 RLast= 1.66D-02 DXMaxT set to 1.26D-01 ITU= -1 1 0 1 -1 0 0 Eigenvalues --- 0.00364 0.00875 0.00930 0.01165 0.01184 Eigenvalues --- 0.01304 0.01505 0.01578 0.01691 0.01703 Eigenvalues --- 0.01786 0.01797 0.01834 0.02024 0.02063 Eigenvalues --- 0.02065 0.02113 0.02125 0.02132 0.02148 Eigenvalues --- 0.02157 0.02167 0.02167 0.02189 0.02197 Eigenvalues --- 0.02201 0.02211 0.02238 0.02254 0.02269 Eigenvalues --- 0.02340 0.02448 0.02485 0.02507 0.02623 Eigenvalues --- 0.03268 0.04918 0.05493 0.06047 0.07207 Eigenvalues --- 0.07389 0.07994 0.09224 0.12526 0.14041 Eigenvalues --- 0.15523 0.15976 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16004 0.16006 0.16013 0.16147 Eigenvalues --- 0.16418 0.16977 0.20147 0.22015 0.22100 Eigenvalues --- 0.22647 0.22995 0.23342 0.23577 0.23661 Eigenvalues --- 0.23692 0.24044 0.24539 0.24946 0.24950 Eigenvalues --- 0.24990 0.24996 0.25290 0.25449 0.25885 Eigenvalues --- 0.26869 0.27505 0.27926 0.30674 0.33709 Eigenvalues --- 0.34378 0.34465 0.34877 0.35011 0.35228 Eigenvalues --- 0.35269 0.35308 0.35384 0.35439 0.35528 Eigenvalues --- 0.35650 0.35743 0.35783 0.35939 0.36421 Eigenvalues --- 0.40141 0.41013 0.41554 0.42289 0.42510 Eigenvalues --- 0.42911 0.43863 0.44389 0.45290 0.45400 Eigenvalues --- 0.46006 0.46504 0.46652 0.46737 0.47750 Eigenvalues --- 0.48130 0.48576 0.50833 0.51527 0.52282 Eigenvalues --- 0.53561 0.53897 0.54501 0.55724 0.56489 Eigenvalues --- 0.60037 0.66878 1.26172 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 RFO step: Lambda=-7.59994536D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.54039 0.43521 0.12631 -0.10191 Iteration 1 RMS(Cart)= 0.00378024 RMS(Int)= 0.00000573 Iteration 2 RMS(Cart)= 0.00000883 RMS(Int)= 0.00000011 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36446 0.00006 -0.00010 0.00026 0.00016 3.36462 R2 3.20282 0.00002 -0.00008 0.00021 0.00013 3.20295 R3 2.54182 -0.00004 0.00016 -0.00027 -0.00010 2.54171 R4 2.58027 -0.00014 -0.00001 -0.00038 -0.00039 2.57988 R5 1.82708 -0.00020 -0.00005 -0.00016 -0.00020 1.82688 R6 2.66903 0.00022 -0.00029 0.00064 0.00036 2.66939 R7 2.56909 0.00006 0.00000 0.00008 0.00009 2.56918 R8 2.49212 -0.00031 0.00002 -0.00027 -0.00024 2.49188 R9 2.55409 -0.00025 -0.00012 -0.00003 -0.00015 2.55393 R10 2.49444 -0.00004 0.00003 -0.00009 -0.00006 2.49437 R11 2.54696 0.00012 -0.00002 0.00014 0.00012 2.54708 R12 2.71685 -0.00002 0.00007 -0.00011 -0.00004 2.71681 R13 2.53075 0.00000 0.00011 -0.00022 -0.00011 2.53064 R14 2.53762 0.00010 0.00008 0.00012 0.00020 2.53782 R15 2.19708 0.00005 0.00001 0.00001 0.00002 2.19711 R16 2.04334 -0.00008 -0.00001 -0.00010 -0.00011 2.04322 R17 2.04042 -0.00004 -0.00000 -0.00006 -0.00006 2.04036 R18 2.92443 0.00003 0.00005 0.00001 0.00007 2.92450 R19 2.05604 -0.00002 -0.00002 -0.00002 -0.00003 2.05601 R20 2.06558 -0.00006 0.00002 -0.00011 -0.00009 2.06549 R21 2.96016 0.00010 -0.00006 0.00051 0.00045 2.96062 R22 2.78494 -0.00009 -0.00002 -0.00026 -0.00028 2.78466 R23 2.64057 0.00001 -0.00001 -0.00001 -0.00002 2.64055 R24 2.63693 0.00004 -0.00017 0.00029 0.00012 2.63705 R25 2.62500 0.00001 -0.00004 0.00005 0.00002 2.62502 R26 2.04747 -0.00003 -0.00003 -0.00002 -0.00005 2.04742 R27 2.64622 0.00012 -0.00010 0.00034 0.00024 2.64645 R28 2.59938 -0.00003 0.00017 -0.00036 -0.00019 2.59919 R29 2.05865 -0.00002 -0.00001 -0.00004 -0.00004 2.05860 R30 2.57983 -0.00006 0.00013 -0.00027 -0.00014 2.57969 R31 2.61839 0.00007 0.00018 -0.00009 0.00009 2.61847 R32 2.04934 0.00002 0.00003 -0.00001 0.00002 2.04936 R33 2.64104 -0.00002 0.00004 -0.00017 -0.00013 2.64091 R34 2.04461 -0.00003 0.00003 -0.00008 -0.00006 2.04456 R35 2.77737 0.00005 -0.00000 0.00007 0.00007 2.77743 R36 2.64909 0.00003 -0.00001 0.00006 0.00005 2.64914 R37 2.65022 0.00006 -0.00008 0.00016 0.00007 2.65030 R38 2.62027 -0.00001 0.00010 -0.00014 -0.00004 2.62023 R39 2.05113 -0.00004 -0.00001 -0.00006 -0.00007 2.05106 R40 2.64901 0.00005 -0.00006 0.00012 0.00006 2.64907 R41 2.05051 -0.00003 -0.00001 -0.00003 -0.00004 2.05047 R42 2.64968 0.00001 -0.00003 0.00006 0.00003 2.64971 R43 2.70250 -0.00005 0.00005 -0.00014 -0.00008 2.70242 R44 2.61932 -0.00004 0.00009 -0.00015 -0.00006 2.61926 R45 2.05072 -0.00002 -0.00002 -0.00001 -0.00003 2.05068 R46 2.04992 -0.00003 0.00001 -0.00006 -0.00005 2.04988 A1 1.55096 0.00000 0.00017 -0.00026 -0.00009 1.55088 A2 1.89500 0.00003 0.00007 0.00003 0.00010 1.89511 A3 1.78737 -0.00030 -0.00029 -0.00029 -0.00057 1.78680 A4 1.78453 -0.00038 -0.00022 -0.00048 -0.00070 1.78382 A5 1.91582 0.00020 0.00010 0.00024 0.00034 1.91615 A6 2.10602 -0.00011 0.00009 -0.00034 -0.00024 2.10577 A7 2.25159 -0.00009 -0.00023 0.00006 -0.00018 2.25141 A8 1.95756 0.00000 0.00018 -0.00023 -0.00006 1.95750 A9 2.01156 0.00041 0.00030 0.00050 0.00080 2.01236 A10 2.15060 -0.00019 -0.00017 -0.00020 -0.00036 2.15023 A11 2.12100 -0.00022 -0.00013 -0.00030 -0.00043 2.12056 A12 1.92537 0.00007 0.00011 0.00003 0.00014 1.92550 A13 2.21859 -0.00005 -0.00004 -0.00006 -0.00010 2.21849 A14 2.13923 -0.00002 -0.00007 0.00003 -0.00004 2.13919 A15 1.93312 0.00002 0.00016 -0.00004 0.00011 1.93324 A16 1.87930 0.00002 -0.00005 0.00039 0.00034 1.87964 A17 1.91888 -0.00004 -0.00006 -0.00028 -0.00034 1.91854 A18 1.92649 0.00002 0.00011 0.00022 0.00032 1.92682 A19 1.88827 -0.00002 -0.00015 -0.00013 -0.00028 1.88799 A20 1.91801 -0.00001 -0.00000 -0.00015 -0.00016 1.91786 A21 1.82921 -0.00006 -0.00006 -0.00019 -0.00026 1.82895 A22 1.94801 0.00005 -0.00014 0.00039 0.00025 1.94825 A23 1.96023 0.00003 0.00071 -0.00082 -0.00011 1.96012 A24 1.90294 0.00006 -0.00010 0.00028 0.00018 1.90313 A25 1.95898 -0.00001 -0.00021 0.00020 -0.00001 1.95897 A26 1.86537 -0.00006 -0.00021 0.00017 -0.00004 1.86533 A27 2.08470 0.00005 0.00004 -0.00007 -0.00003 2.08468 A28 2.11742 -0.00005 -0.00013 0.00005 -0.00008 2.11734 A29 2.07554 0.00001 0.00011 0.00001 0.00012 2.07567 A30 2.08021 0.00004 -0.00008 0.00023 0.00015 2.08037 A31 2.13040 -0.00001 -0.00002 -0.00012 -0.00014 2.13026 A32 2.06999 -0.00002 0.00013 -0.00015 -0.00002 2.06998 A33 2.07033 -0.00001 -0.00001 -0.00001 -0.00002 2.07032 A34 2.09126 0.00005 -0.00001 0.00013 0.00012 2.09138 A35 2.12011 -0.00004 -0.00000 -0.00013 -0.00013 2.11998 A36 2.05330 -0.00006 0.00015 -0.00050 -0.00035 2.05295 A37 2.07545 0.00002 -0.00013 0.00028 0.00015 2.07560 A38 2.15263 0.00003 -0.00003 0.00020 0.00017 2.15280 A39 2.12876 0.00012 -0.00026 0.00098 0.00072 2.12948 A40 2.06710 0.00001 -0.00016 0.00043 0.00027 2.06737 A41 2.11117 0.00005 0.00006 0.00020 0.00026 2.11143 A42 2.10335 -0.00007 0.00008 -0.00062 -0.00055 2.10280 A43 2.22410 0.00009 0.00056 -0.00052 0.00004 2.22414 A44 2.04842 -0.00005 -0.00046 0.00050 0.00004 2.04846 A45 2.01065 -0.00004 -0.00010 0.00002 -0.00008 2.01057 A46 1.96602 -0.00001 -0.00021 0.00029 0.00007 1.96609 A47 2.19455 0.00005 0.00029 -0.00034 -0.00005 2.19450 A48 2.12128 -0.00004 -0.00004 0.00004 0.00000 2.12128 A49 1.94713 0.00002 -0.00002 0.00008 0.00005 1.94719 A50 2.10350 -0.00002 -0.00004 -0.00007 -0.00011 2.10339 A51 2.23237 -0.00000 0.00003 0.00002 0.00005 2.23242 A52 2.00302 -0.00002 -0.00011 0.00012 0.00001 2.00304 A53 2.09257 0.00002 0.00007 -0.00010 -0.00003 2.09255 A54 2.18746 -0.00001 0.00005 -0.00004 0.00001 2.18747 A55 2.12274 -0.00002 0.00003 -0.00007 -0.00005 2.12269 A56 2.07989 0.00001 -0.00002 0.00006 0.00005 2.07994 A57 2.08055 0.00000 -0.00001 0.00001 0.00000 2.08055 A58 2.10551 -0.00002 -0.00001 -0.00001 -0.00001 2.10550 A59 2.10457 0.00001 -0.00001 0.00004 0.00003 2.10460 A60 2.07302 0.00001 0.00002 -0.00003 -0.00002 2.07300 A61 2.08891 -0.00000 -0.00000 -0.00003 -0.00003 2.08889 A62 2.10327 -0.00002 0.00002 -0.00006 -0.00004 2.10323 A63 2.09098 0.00002 -0.00002 0.00009 0.00007 2.09106 A64 2.09694 0.00003 0.00001 0.00005 0.00007 2.09700 A65 2.09161 0.00012 0.00008 -0.00001 0.00007 2.09169 A66 2.09463 -0.00015 -0.00009 -0.00005 -0.00014 2.09449 A67 2.08921 -0.00003 -0.00002 -0.00004 -0.00006 2.08914 A68 2.09071 0.00002 -0.00000 0.00007 0.00007 2.09078 A69 2.10327 0.00001 0.00003 -0.00004 -0.00001 2.10326 A70 2.10523 0.00002 0.00003 0.00000 0.00003 2.10527 A71 2.07596 0.00000 -0.00001 0.00004 0.00003 2.07599 A72 2.10199 -0.00003 -0.00002 -0.00004 -0.00006 2.10193 A73 3.14760 -0.00061 -0.00546 -0.00215 -0.00761 3.13999 A74 3.14114 -0.00000 -0.00007 0.00033 0.00026 3.14140 D1 -0.00496 -0.00004 -0.00224 0.00184 -0.00040 -0.00536 D2 3.08150 -0.00002 -0.00141 0.00142 0.00000 3.08151 D3 -0.00250 0.00004 0.00230 -0.00210 0.00020 -0.00230 D4 3.12030 0.00001 0.00078 -0.00078 -0.00001 3.12030 D5 -2.88827 -0.00001 -0.00063 0.00037 -0.00027 -2.88854 D6 -0.83102 0.00005 -0.00086 0.00078 -0.00007 -0.83110 D7 1.26355 0.00003 -0.00074 0.00071 -0.00003 1.26352 D8 0.00459 -0.00003 -0.00049 0.00020 -0.00030 0.00429 D9 3.13716 0.00001 0.00011 0.00009 0.00020 3.13736 D10 -0.01265 0.00002 0.00027 -0.00009 0.00018 -0.01247 D11 3.12795 0.00001 0.00018 -0.00000 0.00018 3.12814 D12 -0.01285 -0.00001 -0.00029 0.00014 -0.00015 -0.01300 D13 -3.01769 0.00000 0.00003 0.00041 0.00044 -3.01726 D14 0.00511 0.00002 0.00049 -0.00021 0.00028 0.00539 D15 -3.12764 -0.00001 -0.00010 -0.00011 -0.00020 -3.12784 D16 0.01693 0.00000 0.00001 -0.00002 -0.00002 0.01691 D17 -3.12373 0.00001 0.00009 -0.00011 -0.00002 -3.12375 D18 3.00704 -0.00002 -0.00030 -0.00036 -0.00067 3.00638 D19 -0.13362 -0.00001 -0.00022 -0.00045 -0.00067 -0.13429 D20 1.73544 0.00004 -0.00013 0.00036 0.00024 1.73567 D21 -0.37250 -0.00001 -0.00032 -0.00012 -0.00044 -0.37294 D22 -2.46178 0.00001 -0.00025 -0.00001 -0.00026 -2.46204 D23 -1.24030 0.00004 0.00022 0.00068 0.00090 -1.23940 D24 2.93495 -0.00002 0.00003 0.00020 0.00023 2.93518 D25 0.84567 0.00000 0.00010 0.00031 0.00041 0.84608 D26 0.01132 0.00004 0.00153 -0.00104 0.00049 0.01181 D27 -3.07777 0.00001 0.00073 -0.00062 0.00011 -3.07766 D28 -0.01358 -0.00001 0.00026 -0.00060 -0.00034 -0.01392 D29 -3.13877 -0.00001 -0.00037 0.00026 -0.00010 -3.13888 D30 1.20984 -0.00004 -0.00353 -0.00045 -0.00397 1.20586 D31 -0.87784 -0.00008 -0.00328 -0.00094 -0.00421 -0.88206 D32 -2.94117 -0.00005 -0.00282 -0.00146 -0.00428 -2.94545 D33 -2.99365 0.00002 -0.00342 0.00015 -0.00327 -2.99692 D34 1.20185 -0.00003 -0.00317 -0.00034 -0.00351 1.19834 D35 -0.86147 0.00001 -0.00272 -0.00086 -0.00358 -0.86505 D36 -0.89443 0.00001 -0.00345 0.00000 -0.00345 -0.89787 D37 -2.98211 -0.00004 -0.00320 -0.00048 -0.00368 -2.98580 D38 1.23775 0.00000 -0.00275 -0.00101 -0.00375 1.23400 D39 -0.08902 0.00001 0.00015 -0.00015 -0.00000 -0.08902 D40 -3.11673 0.00000 -0.00009 -0.00008 -0.00016 -3.11689 D41 1.92341 -0.00001 -0.00007 0.00001 -0.00006 1.92334 D42 -1.10430 -0.00002 -0.00031 0.00008 -0.00023 -1.10453 D43 -2.23854 -0.00002 -0.00050 0.00051 0.00001 -2.23853 D44 1.01693 -0.00002 -0.00073 0.00058 -0.00015 1.01678 D45 0.12937 -0.00004 0.00056 -0.00063 -0.00008 0.12929 D46 -3.00667 -0.00003 0.00050 -0.00033 0.00017 -3.00650 D47 -1.92648 0.00003 0.00030 0.00003 0.00033 -1.92614 D48 1.22067 0.00004 0.00024 0.00033 0.00058 1.22125 D49 2.27129 -0.00000 0.00068 -0.00054 0.00013 2.27142 D50 -0.86475 0.00001 0.00062 -0.00024 0.00038 -0.86437 D51 -3.05773 0.00000 -0.00012 0.00014 0.00003 -3.05770 D52 0.00561 0.00000 0.00044 -0.00042 0.00001 0.00563 D53 -0.02727 0.00001 0.00010 0.00008 0.00017 -0.02710 D54 3.03607 0.00001 0.00065 -0.00049 0.00016 3.03623 D55 0.02657 0.00002 0.00045 0.00008 0.00053 0.02710 D56 3.10850 0.00001 0.00009 0.00015 0.00024 3.10875 D57 -3.00173 0.00001 0.00023 0.00016 0.00038 -3.00135 D58 0.08021 0.00000 -0.00013 0.00023 0.00009 0.08030 D59 3.13938 0.00002 0.00047 -0.00022 0.00025 3.13963 D60 -0.06065 -0.00001 -0.00004 -0.00036 -0.00039 -0.06104 D61 0.07332 0.00002 -0.00006 0.00032 0.00027 0.07359 D62 -3.12671 -0.00001 -0.00057 0.00019 -0.00038 -3.12709 D63 -3.10613 -0.00003 -0.00049 0.00013 -0.00036 -3.10649 D64 0.09788 -0.00001 -0.00032 0.00038 0.00006 0.09794 D65 0.09459 0.00001 0.00002 0.00027 0.00029 0.09488 D66 -2.98458 0.00003 0.00020 0.00052 0.00072 -2.98387 D67 -0.04103 0.00000 -0.00006 0.00005 -0.00001 -0.04104 D68 3.03516 -0.00002 -0.00025 -0.00021 -0.00046 3.03470 D69 3.03463 -0.00002 -0.00025 -0.00022 -0.00048 3.03415 D70 -0.04579 -0.00001 0.00012 -0.00030 -0.00018 -0.04597 D71 0.07534 -0.00001 -0.00038 0.00030 -0.00009 0.07525 D72 -3.12596 0.00002 0.00051 -0.00015 0.00035 -3.12561 D73 -3.07171 -0.00002 -0.00033 -0.00000 -0.00033 -3.07203 D74 0.01018 0.00001 0.00056 -0.00045 0.00011 0.01029 D75 0.00969 -0.00002 -0.00201 0.00204 0.00003 0.00972 D76 3.13386 -0.00003 -0.00134 0.00112 -0.00022 3.13363 D77 -3.11139 0.00001 -0.00035 0.00060 0.00026 -3.11113 D78 0.01278 0.00001 0.00032 -0.00032 0.00000 0.01278 D79 -2.97251 0.00000 0.00038 -0.00054 -0.00016 -2.97267 D80 0.16716 0.00000 0.00025 -0.00037 -0.00012 0.16703 D81 0.18733 0.00000 -0.00032 0.00043 0.00011 0.18744 D82 -2.95618 0.00000 -0.00045 0.00059 0.00014 -2.95604 D83 -3.13678 -0.00000 -0.00008 0.00011 0.00003 -3.13675 D84 0.01950 -0.00000 -0.00010 0.00012 0.00002 0.01952 D85 0.00674 0.00000 0.00005 -0.00006 -0.00000 0.00673 D86 -3.12018 0.00000 0.00003 -0.00004 -0.00001 -3.12019 D87 3.13713 0.00000 0.00009 -0.00011 -0.00002 3.13711 D88 -0.00284 0.00000 0.00012 -0.00012 0.00000 -0.00284 D89 -0.00633 -0.00000 -0.00004 0.00005 0.00001 -0.00633 D90 3.13688 0.00000 -0.00001 0.00005 0.00003 3.13691 D91 -0.00238 -0.00000 -0.00004 0.00005 0.00001 -0.00236 D92 -3.13886 -0.00000 0.00000 -0.00001 -0.00001 -3.13887 D93 3.12480 -0.00000 -0.00002 0.00004 0.00002 3.12482 D94 -0.01168 -0.00000 0.00002 -0.00002 -0.00000 -0.01168 D95 -0.00247 -0.00000 0.00002 -0.00004 -0.00002 -0.00249 D96 3.14154 0.00000 0.00007 -0.00011 -0.00004 3.14150 D97 3.13405 -0.00000 -0.00003 0.00002 -0.00000 3.13405 D98 -0.00513 0.00000 0.00003 -0.00005 -0.00002 -0.00515 D99 0.00287 0.00000 -0.00001 0.00003 0.00002 0.00289 D100 -3.14035 -0.00000 0.00002 -0.00002 -0.00000 -3.14035 D101 -3.14114 0.00000 -0.00006 0.00010 0.00004 -3.14110 D102 -0.00118 -0.00000 -0.00004 0.00005 0.00001 -0.00116 D103 0.00158 -0.00000 0.00002 -0.00003 -0.00002 0.00156 D104 3.14153 -0.00000 -0.00001 -0.00003 -0.00005 3.14148 D105 -3.13838 0.00000 -0.00000 0.00001 0.00001 -3.13837 D106 0.00157 -0.00000 -0.00003 0.00001 -0.00002 0.00155 Item Value Threshold Converged? Maximum Force 0.000608 0.000002 NO RMS Force 0.000080 0.000001 NO Maximum Displacement 0.024335 0.000006 NO RMS Displacement 0.003780 0.000004 NO Predicted change in Energy=-3.799812D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.191235 5.323707 7.766397 2 9 0 -0.086913 7.408830 1.297162 3 9 0 3.015748 10.139935 4.854306 4 8 0 2.701983 5.904089 5.079109 5 1 0 1.749505 5.742432 5.043848 6 7 0 4.802302 6.203631 1.527303 7 7 0 4.796329 8.211594 2.572555 8 7 0 4.681596 7.206608 3.468851 9 7 0 1.886908 7.704918 8.784738 10 7 0 -0.104148 9.172832 15.971024 11 6 0 4.869017 7.557916 1.428120 12 6 0 4.674607 6.021390 2.827036 13 6 0 4.420045 7.486614 4.854525 14 6 0 2.918856 7.296349 5.178911 15 6 0 2.065150 8.090204 4.132251 16 6 0 1.309643 7.389223 3.188676 17 6 0 0.634984 8.095347 2.200836 18 6 0 0.636396 9.495508 2.172766 19 6 0 1.423427 10.151020 3.090751 20 6 0 2.146240 9.479877 4.034493 21 6 0 2.564311 7.823747 6.508417 22 6 0 2.205377 7.099177 7.633650 23 6 0 1.757989 5.482950 9.397264 24 6 0 1.646524 6.825086 9.770456 25 6 0 1.277754 7.307338 11.108969 26 6 0 1.213983 6.442181 12.210177 27 6 0 0.858165 6.918103 13.462956 28 6 0 0.562081 8.278014 13.630593 29 6 0 0.628401 9.153206 12.537109 30 6 0 0.984693 8.666987 11.288995 31 6 0 0.194604 8.772530 14.921128 32 1 0 4.981832 8.077749 0.486792 33 1 0 4.575037 5.079921 3.346169 34 1 0 1.289048 6.306403 3.158055 35 1 0 -0.022895 10.009126 1.474018 36 1 0 2.575800 8.900524 6.636898 37 1 0 1.586226 4.606657 10.008154 38 1 0 1.455515 5.389736 12.100344 39 1 0 0.811922 6.247061 14.314379 40 1 0 0.399128 10.205056 12.673675 41 1 0 1.039625 9.333446 10.434889 42 1 0 4.722407 8.513846 5.047131 43 1 0 4.994561 6.805132 5.487125 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.168591 0.000000 3 F 5.688246 5.453321 0.000000 4 O 2.796287 4.934098 4.253396 0.000000 5 H 2.789754 4.492992 4.580101 0.966743 0.000000 6 N 6.820427 5.040823 5.454834 4.137196 4.679568 7 N 6.488636 5.110491 3.477838 3.999210 4.635427 8 N 5.311885 5.243645 3.646771 2.865023 3.636150 9 N 2.607643 7.749028 4.759400 4.199883 4.226640 10 N 9.348821 14.779521 11.586650 11.712936 11.602019 11 C 7.234360 4.959901 4.673348 4.556413 5.108896 12 C 5.572359 5.190143 4.880989 2.996137 3.680801 13 C 4.257319 5.742260 3.002026 2.346606 3.195277 14 C 3.334041 4.910732 2.863693 1.412580 1.949431 15 C 4.569072 3.624000 2.372003 2.466009 2.538243 16 C 5.098930 2.351294 3.640265 2.778124 2.519338 17 C 6.409319 1.345016 4.109657 4.166360 3.855008 18 C 7.149137 2.375728 3.642425 5.060808 4.854658 19 C 6.764181 3.608004 2.376075 4.860525 4.832863 20 C 5.585954 4.095020 1.365216 3.766475 3.891618 21 C 2.823456 5.861598 2.881771 2.397282 2.672217 22 C 1.780482 6.745485 4.198531 2.863657 2.958995 23 C 1.694930 8.527856 6.626306 4.440151 4.361150 24 C 2.562636 8.668465 6.085354 4.896015 4.850110 25 C 3.992747 9.906775 7.082728 6.352696 6.281494 26 C 4.685423 11.032708 8.427845 7.304506 7.220298 27 C 6.063824 12.212311 9.441621 8.643886 8.547401 28 C 6.765418 12.381043 9.301099 9.129216 9.031686 29 C 6.314049 11.396971 8.105462 8.395134 8.308984 30 C 5.004194 10.127587 6.906517 7.010376 6.938286 31 C 8.189694 13.694941 10.543697 10.553684 10.447960 32 H 8.268302 5.176517 5.214717 5.568832 6.055444 33 H 5.027958 5.599646 5.505416 2.681542 3.362241 34 H 4.797546 2.563501 4.533732 2.418407 2.021460 35 H 8.151660 2.607089 4.547176 6.105160 5.838644 36 H 3.770581 6.150445 2.215249 3.379534 3.632370 37 H 2.430158 9.302309 7.695637 5.217635 5.095191 38 H 4.396446 11.097953 8.803623 7.149544 7.071418 39 H 6.755083 13.099830 10.464429 9.432929 9.331476 40 H 7.149867 11.725194 8.245815 9.026565 8.941632 41 H 4.952279 9.405919 5.974813 6.573303 6.516337 42 H 4.896757 6.197814 2.365170 3.300601 4.064344 43 H 3.904912 6.613745 3.929003 2.496851 3.443285 6 7 8 9 10 6 N 0.000000 7 N 2.263736 0.000000 8 N 2.188639 1.351483 0.000000 9 N 7.963903 6.878421 6.026380 0.000000 10 N 15.540607 14.298868 13.530473 7.600117 0.000000 11 C 1.359550 1.319966 2.079213 7.939421 15.454332 12 C 1.318644 2.208296 1.347856 6.789679 14.336405 13 C 3.586442 2.423751 1.437673 4.680920 12.119744 14 C 4.251546 3.340011 2.457562 3.772775 11.363513 15 C 4.223377 3.147495 2.840182 4.671815 12.084473 16 C 4.045300 3.634952 3.388497 5.634608 12.983393 17 C 4.625881 4.179531 4.332758 6.713234 13.832041 18 C 5.348631 4.371878 4.825199 6.963345 13.821883 19 C 5.426144 3.925094 4.407742 6.214477 13.007374 20 C 4.906573 3.281582 3.451918 5.077653 12.150691 21 C 5.696040 4.541292 3.755358 2.377948 9.923792 22 C 6.695782 5.793547 4.846520 1.339159 8.896390 23 C 8.468973 7.953217 6.831146 2.308451 7.765121 24 C 8.848430 7.978312 7.004816 1.342955 6.857390 25 C 10.268833 9.277306 8.364669 2.435403 5.387885 26 C 11.271944 10.433014 9.435013 3.712272 4.830931 27 C 12.590730 11.652600 10.704391 4.854185 3.507172 28 C 12.991234 11.841177 11.017229 5.056275 2.592716 29 C 12.138256 10.842075 10.121805 4.214459 3.511237 30 C 10.767213 9.524299 8.772368 2.830348 4.833513 31 C 14.395300 13.190063 12.399188 6.454376 1.162659 32 H 2.151096 2.098269 3.121170 8.864167 16.334865 33 H 2.150034 3.233393 2.132887 6.610195 14.072443 34 H 3.874644 4.034053 3.523684 5.828623 13.203393 35 H 6.145499 5.259546 5.828010 7.899579 14.521335 36 H 6.191809 4.682334 4.164163 2.552893 9.715049 37 H 9.209684 8.865013 7.687883 3.344603 7.698256 38 H 11.119919 10.483448 9.392087 4.066867 5.632631 39 H 13.395309 12.554095 11.555110 5.818751 3.484794 40 H 12.634909 11.195619 10.585792 4.856749 3.491602 41 H 10.163590 8.785652 8.143285 2.468399 5.655334 42 H 4.211017 2.494063 2.049757 4.760685 11.960824 43 H 4.009857 3.242244 2.081480 4.619672 11.896006 11 12 13 14 15 11 C 0.000000 12 C 2.087025 0.000000 13 C 3.456430 2.514437 0.000000 14 C 4.235561 3.199922 1.547577 0.000000 15 C 3.931581 3.576709 2.536047 1.566691 0.000000 16 C 3.974563 3.650306 3.529750 2.561099 1.397318 17 C 4.337390 4.583883 4.662543 3.837109 2.403282 18 C 4.714217 5.367003 5.054056 4.368391 2.802820 19 C 4.621755 5.262467 4.380602 3.840035 2.396558 20 C 4.230914 4.451037 3.133008 2.583491 1.395465 21 C 5.584957 4.610250 2.508538 1.473579 2.442606 22 C 6.768606 5.510196 3.574689 2.563917 3.641647 23 C 8.802910 7.208639 5.633622 4.736088 5.883237 24 C 8.973075 7.617500 5.682994 4.787818 5.793542 25 C 10.328543 9.043378 7.001729 6.152960 7.064522 26 C 11.439269 10.009811 8.091680 7.285252 8.288145 27 C 12.701715 11.335436 9.333556 8.544876 9.481175 28 C 12.960270 11.778034 9.619230 8.828872 9.618368 29 C 11.997392 10.975681 8.727897 7.926990 8.592779 30 C 10.656212 9.603093 7.389000 6.553835 7.260788 31 C 14.331318 13.187352 10.992926 10.223084 10.971070 32 H 1.081227 3.130454 4.443212 5.184828 4.668679 33 H 3.147347 1.079712 2.844527 3.318800 3.997408 34 H 4.168349 3.413622 3.751539 2.778512 2.175623 35 H 5.471867 6.308662 6.126223 5.453375 3.886952 36 H 5.847462 5.216268 2.928691 2.194719 2.681537 37 H 9.649022 7.944055 6.548631 5.686117 6.847678 38 H 11.412684 9.836452 8.104766 7.326852 8.435324 39 H 13.573283 12.121481 10.200190 9.433819 10.423218 40 H 12.387484 11.521245 9.203087 8.425027 8.955677 41 H 9.946791 9.058821 6.780744 5.941934 6.505429 42 H 3.746004 3.338180 1.087991 2.180014 2.842093 43 H 4.130129 2.791540 1.093009 2.155189 3.473981 16 17 18 19 20 16 C 0.000000 17 C 1.389102 0.000000 18 C 2.433469 1.400443 0.000000 19 C 2.765874 2.374739 1.375431 0.000000 20 C 2.405438 2.750112 2.397061 1.365115 0.000000 21 C 3.575427 4.727719 5.030856 4.289318 3.006301 22 C 4.543595 5.742296 6.166471 5.528393 4.315688 23 C 6.510104 7.737851 8.339782 7.853338 6.699662 24 C 6.614497 7.741830 8.116429 7.465258 6.340261 25 C 7.920780 8.965988 9.222535 8.508794 7.451336 26 C 9.071577 10.161452 10.507427 9.846994 8.771460 27 C 10.294980 11.325681 11.582771 10.879058 9.854833 28 C 10.506305 11.431450 11.522570 10.739569 9.799958 29 C 9.537763 10.390267 10.369997 9.532123 8.643207 30 C 8.206914 9.112832 9.160425 8.343023 7.391737 31 C 11.866224 12.745915 12.776487 11.973640 11.082782 32 H 4.610772 4.672616 4.871896 4.872504 4.753181 33 H 4.002559 5.092014 6.032179 5.976113 5.072718 34 H 1.083449 2.131757 3.401050 3.847553 3.402037 35 H 3.402881 2.150260 1.089365 2.173892 3.397246 36 H 3.972079 4.908536 4.903445 3.932793 2.700497 37 H 7.370512 8.604070 9.284198 8.866618 7.729586 38 H 9.134388 10.295332 10.774280 10.190369 9.069967 39 H 11.195245 12.255015 12.569884 11.898935 10.858524 40 H 9.935952 10.685825 10.527528 9.637662 8.843854 41 H 7.507365 8.336442 8.273545 7.399466 6.497008 42 H 4.045440 4.998356 5.091279 4.170255 2.931772 43 H 4.382082 5.609836 6.100549 5.448905 4.168613 21 22 23 24 25 21 C 0.000000 22 C 1.385636 0.000000 23 C 3.804593 2.433655 0.000000 24 C 3.532784 2.225620 1.397507 0.000000 25 C 4.804892 3.603007 2.547342 1.469753 0.000000 26 C 6.020148 4.728541 3.021348 2.507179 1.401864 27 C 7.217807 5.985697 4.404452 3.776866 2.422563 28 C 7.412199 6.328776 5.211877 4.264701 2.795173 29 C 6.469957 5.545250 4.960381 3.756472 2.422493 30 C 5.104917 4.160486 3.783480 2.477212 1.402476 31 C 8.791440 7.742781 6.616539 5.694737 4.225229 32 H 6.493757 7.729417 9.824594 9.943835 11.275831 33 H 4.644504 5.298602 6.686849 7.272775 8.723218 34 H 3.892757 4.636713 6.310762 6.642340 8.013678 35 H 6.067511 7.167571 9.297077 9.041900 10.090770 36 H 1.084475 2.091788 4.468584 3.871716 4.921644 37 H 4.853295 3.497752 1.081932 2.231941 2.932682 38 H 6.198668 4.841057 2.721547 2.743190 2.166014 39 H 8.154131 6.877496 5.065267 4.655953 3.408201 40 H 6.954786 6.189577 5.905900 4.626972 3.408380 41 H 4.474489 3.768007 4.052041 2.664896 2.148535 42 H 2.696102 3.876443 6.074352 5.884111 7.075816 43 H 2.826079 3.531795 5.245260 5.436605 6.758106 26 27 28 29 30 26 C 0.000000 27 C 1.386565 0.000000 28 C 2.410984 1.401830 0.000000 29 C 2.792750 2.430158 1.402165 0.000000 30 C 2.418866 2.792975 2.411013 1.386053 0.000000 31 C 3.717380 2.450608 1.430057 2.452885 3.718571 32 H 12.422138 13.664927 13.868447 12.857647 11.533078 33 H 9.577216 10.933592 11.493520 10.800045 9.425821 34 H 9.053452 10.332029 10.681283 9.823818 8.472141 35 H 11.380601 12.412305 12.293139 11.115249 9.957426 36 H 6.241749 7.312682 7.304407 6.218416 4.922211 37 H 2.890781 4.220013 5.258308 5.290005 4.299845 38 H 1.085376 2.132943 3.388516 3.877962 3.408861 39 H 2.151137 1.085061 2.157488 3.411458 3.877994 40 H 3.877892 3.411413 2.157715 1.085174 2.150786 41 H 3.397273 3.877628 3.399192 2.149632 1.084750 42 H 8.240756 9.397066 9.541475 8.559756 7.277006 43 H 7.721653 8.985344 9.387882 8.618531 7.294329 31 32 33 34 35 31 C 0.000000 32 H 15.223348 0.000000 33 H 12.915233 4.162751 0.000000 34 H 12.068533 4.889781 3.512459 0.000000 35 H 13.505601 5.454550 6.995927 4.274030 0.000000 36 H 8.620612 6.655054 5.424284 4.526317 5.885367 37 H 6.590025 10.688075 7.317036 7.064086 10.227776 38 H 4.581486 12.431207 9.298547 8.990691 11.680893 39 H 2.669685 14.558218 11.654393 11.166680 13.406152 40 H 2.673015 13.192676 11.432742 10.321748 11.209318 41 H 4.599459 10.774155 8.991195 7.885273 9.048907 42 H 10.865713 4.588483 3.834949 4.497707 6.125430 43 H 10.766181 5.159752 2.781375 4.405011 7.179517 36 37 38 39 40 36 H 0.000000 37 H 5.548145 0.000000 38 H 6.590137 2.237757 0.000000 39 H 8.312390 4.672691 2.459912 0.000000 40 H 6.548464 6.313182 4.963060 4.304419 0.000000 41 H 4.119708 4.777385 4.301111 4.962666 2.486383 42 H 2.699037 7.050779 8.377377 10.310774 8.928331 43 H 3.400448 6.073692 7.633011 9.783982 9.182809 41 42 43 41 H 0.000000 42 H 6.577428 0.000000 43 H 6.820136 1.785319 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3405456 0.0578757 0.0550279 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2816.3430821850 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2816.2981643256 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 : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.99D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-15847.chk" B after Tr= -0.002093 0.001902 -0.001643 Rot= 1.000000 -0.000053 -0.000001 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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2169. Iteration 1 A*A^-1 deviation from orthogonality is 1.88D-15 for 1192 670. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2169. Iteration 1 A^-1*A deviation from orthogonality is 4.55D-15 for 3180 1047. Error on total polarization charges = 0.00602 SCF Done: E(RAPFD) = -1753.57757896 A.U. after 9 cycles NFock= 9 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 -0.000058094 -0.000034532 0.000023612 2 9 0.000005106 -0.000002391 0.000021958 3 9 -0.000010409 -0.000024569 -0.000006246 4 8 -0.000098152 -0.000090843 0.000042938 5 1 0.000092931 0.000010784 -0.000041167 6 7 -0.000000912 -0.000073948 -0.000030857 7 7 -0.000016989 0.000074457 0.000025572 8 7 -0.000007014 0.000028256 -0.000066340 9 7 -0.000017834 0.000021136 -0.000023332 10 7 -0.000017055 0.000023118 0.000010868 11 6 0.000008126 -0.000035918 0.000102673 12 6 -0.000003488 0.000008259 -0.000058781 13 6 -0.000001046 -0.000017564 0.000019880 14 6 -0.000011490 0.000124888 -0.000006244 15 6 0.000007744 -0.000026593 -0.000004325 16 6 0.000006138 0.000016674 0.000006997 17 6 -0.000010616 -0.000059545 -0.000045335 18 6 -0.000009310 0.000073003 -0.000014600 19 6 0.000005076 -0.000049440 0.000020534 20 6 0.000022279 0.000056497 0.000019899 21 6 0.000043895 -0.000022254 -0.000056398 22 6 0.000046507 0.000010156 0.000001512 23 6 0.000045937 -0.000004377 0.000011235 24 6 -0.000024285 -0.000015545 0.000027153 25 6 -0.000009992 0.000002429 0.000003322 26 6 0.000009467 -0.000022241 0.000000240 27 6 -0.000004466 -0.000016801 0.000031732 28 6 -0.000013966 0.000020696 -0.000000719 29 6 -0.000002633 0.000022556 -0.000008462 30 6 0.000000819 0.000011466 0.000001785 31 6 0.000036022 -0.000051357 -0.000017508 32 1 -0.000005416 -0.000007159 0.000018967 33 1 0.000005202 0.000022849 -0.000011148 34 1 -0.000004875 0.000005997 -0.000001979 35 1 -0.000001894 -0.000008845 0.000008754 36 1 -0.000003912 0.000013310 -0.000001774 37 1 0.000002959 0.000007517 -0.000005483 38 1 -0.000002488 0.000016966 0.000005618 39 1 0.000002243 0.000004477 -0.000010888 40 1 0.000002908 -0.000010312 -0.000004936 41 1 -0.000002608 -0.000004569 0.000008528 42 1 -0.000007374 -0.000016780 0.000001246 43 1 0.000002962 0.000020093 0.000001499 ------------------------------------------------------------------- Cartesian Forces: Max 0.000124888 RMS 0.000031834 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000112094 RMS 0.000022318 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= -3.68D-06 DEPred=-3.80D-06 R= 9.68D-01 TightC=F SS= 1.41D+00 RLast= 1.40D-02 DXNew= 2.1213D-01 4.2130D-02 Trust test= 9.68D-01 RLast= 1.40D-02 DXMaxT set to 1.26D-01 ITU= 1 -1 1 0 1 -1 0 0 Eigenvalues --- 0.00462 0.00909 0.00935 0.01165 0.01189 Eigenvalues --- 0.01298 0.01510 0.01579 0.01688 0.01730 Eigenvalues --- 0.01783 0.01799 0.01832 0.02026 0.02063 Eigenvalues --- 0.02065 0.02098 0.02125 0.02132 0.02149 Eigenvalues --- 0.02167 0.02167 0.02184 0.02195 0.02197 Eigenvalues --- 0.02203 0.02213 0.02250 0.02254 0.02276 Eigenvalues --- 0.02358 0.02450 0.02487 0.02512 0.02628 Eigenvalues --- 0.03239 0.05255 0.05504 0.06329 0.07205 Eigenvalues --- 0.07797 0.08206 0.09225 0.12582 0.13576 Eigenvalues --- 0.15613 0.15976 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16004 0.16008 0.16014 0.16113 Eigenvalues --- 0.16326 0.17053 0.20271 0.21979 0.22055 Eigenvalues --- 0.22931 0.23131 0.23288 0.23602 0.23646 Eigenvalues --- 0.23696 0.24043 0.24390 0.24945 0.24961 Eigenvalues --- 0.24995 0.24997 0.25210 0.25711 0.25907 Eigenvalues --- 0.26997 0.27376 0.27904 0.30978 0.33759 Eigenvalues --- 0.34399 0.34443 0.34883 0.35041 0.35244 Eigenvalues --- 0.35282 0.35309 0.35382 0.35522 0.35558 Eigenvalues --- 0.35743 0.35764 0.35840 0.35953 0.36254 Eigenvalues --- 0.40119 0.40978 0.41553 0.41686 0.42298 Eigenvalues --- 0.42680 0.43817 0.44335 0.45340 0.45369 Eigenvalues --- 0.45835 0.46513 0.46650 0.46725 0.47893 Eigenvalues --- 0.48309 0.49293 0.51114 0.51517 0.52173 Eigenvalues --- 0.53488 0.53909 0.54302 0.55787 0.56306 Eigenvalues --- 0.59932 0.64859 1.26167 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 RFO step: Lambda=-9.44625597D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.55259 0.27341 0.29515 -0.07243 -0.04872 Iteration 1 RMS(Cart)= 0.00220978 RMS(Int)= 0.00000139 Iteration 2 RMS(Cart)= 0.00000271 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 3.36462 0.00004 -0.00008 0.00028 0.00020 3.36482 R2 3.20295 0.00000 -0.00007 0.00013 0.00007 3.20302 R3 2.54171 -0.00002 0.00007 -0.00018 -0.00011 2.54160 R4 2.57988 -0.00002 0.00023 -0.00033 -0.00010 2.57978 R5 1.82688 -0.00009 0.00015 -0.00030 -0.00015 1.82673 R6 2.66939 0.00008 -0.00026 0.00060 0.00034 2.66973 R7 2.56918 0.00002 -0.00006 0.00010 0.00004 2.56922 R8 2.49188 -0.00005 0.00016 -0.00030 -0.00014 2.49173 R9 2.55393 -0.00004 0.00009 -0.00016 -0.00007 2.55386 R10 2.49437 -0.00001 0.00004 -0.00007 -0.00003 2.49435 R11 2.54708 0.00003 -0.00007 0.00016 0.00009 2.54716 R12 2.71681 0.00001 0.00003 -0.00004 -0.00002 2.71679 R13 2.53064 0.00003 0.00008 -0.00009 -0.00001 2.53063 R14 2.53782 0.00004 -0.00011 0.00018 0.00007 2.53789 R15 2.19711 0.00002 -0.00002 0.00003 0.00002 2.19712 R16 2.04322 -0.00002 0.00008 -0.00015 -0.00007 2.04315 R17 2.04036 -0.00003 0.00005 -0.00011 -0.00007 2.04029 R18 2.92450 -0.00002 -0.00005 -0.00002 -0.00008 2.92442 R19 2.05601 -0.00002 0.00002 -0.00006 -0.00003 2.05597 R20 2.06549 -0.00001 0.00007 -0.00012 -0.00005 2.06544 R21 2.96062 -0.00002 -0.00034 0.00035 0.00000 2.96062 R22 2.78466 -0.00002 0.00020 -0.00026 -0.00006 2.78460 R23 2.64055 0.00000 0.00001 -0.00001 -0.00000 2.64054 R24 2.63705 -0.00000 -0.00011 0.00017 0.00006 2.63711 R25 2.62502 0.00000 -0.00001 0.00004 0.00003 2.62505 R26 2.04742 -0.00001 0.00004 -0.00004 -0.00001 2.04741 R27 2.64645 0.00005 -0.00016 0.00034 0.00018 2.64664 R28 2.59919 0.00001 0.00013 -0.00020 -0.00008 2.59911 R29 2.05860 -0.00001 0.00003 -0.00006 -0.00003 2.05857 R30 2.57969 -0.00002 0.00009 -0.00020 -0.00010 2.57959 R31 2.61847 0.00005 -0.00001 0.00008 0.00007 2.61854 R32 2.04936 0.00001 -0.00001 0.00003 0.00002 2.04938 R33 2.64091 -0.00000 0.00007 -0.00012 -0.00004 2.64086 R34 2.04456 -0.00001 0.00004 -0.00008 -0.00004 2.04451 R35 2.77743 0.00002 -0.00004 0.00010 0.00006 2.77749 R36 2.64914 0.00001 -0.00004 0.00008 0.00004 2.64918 R37 2.65030 0.00001 -0.00006 0.00012 0.00006 2.65036 R38 2.62023 0.00000 0.00004 -0.00008 -0.00003 2.62019 R39 2.05106 -0.00002 0.00005 -0.00010 -0.00005 2.05101 R40 2.64907 0.00000 -0.00004 0.00009 0.00004 2.64912 R41 2.05047 -0.00001 0.00003 -0.00006 -0.00003 2.05044 R42 2.64971 0.00001 -0.00003 0.00006 0.00004 2.64975 R43 2.70242 -0.00002 0.00006 -0.00014 -0.00008 2.70234 R44 2.61926 -0.00001 0.00005 -0.00011 -0.00006 2.61920 R45 2.05068 -0.00001 0.00002 -0.00005 -0.00002 2.05066 R46 2.04988 -0.00001 0.00003 -0.00007 -0.00003 2.04985 A1 1.55088 0.00002 0.00009 -0.00012 -0.00003 1.55084 A2 1.89511 0.00001 -0.00010 0.00014 0.00004 1.89515 A3 1.78680 -0.00007 0.00035 -0.00064 -0.00030 1.78650 A4 1.78382 -0.00007 0.00045 -0.00079 -0.00035 1.78348 A5 1.91615 0.00003 -0.00022 0.00037 0.00014 1.91629 A6 2.10577 -0.00005 0.00017 -0.00040 -0.00023 2.10554 A7 2.25141 0.00002 0.00010 -0.00001 0.00010 2.25151 A8 1.95750 0.00002 0.00009 -0.00006 0.00003 1.95753 A9 2.01236 0.00009 -0.00050 0.00091 0.00041 2.01277 A10 2.15023 -0.00004 0.00022 -0.00040 -0.00018 2.15006 A11 2.12056 -0.00005 0.00028 -0.00051 -0.00023 2.12033 A12 1.92550 0.00003 -0.00007 0.00016 0.00009 1.92559 A13 2.21849 -0.00001 0.00005 -0.00011 -0.00006 2.21843 A14 2.13919 -0.00001 0.00002 -0.00005 -0.00003 2.13916 A15 1.93324 -0.00001 -0.00005 0.00002 -0.00003 1.93320 A16 1.87964 -0.00001 -0.00024 0.00019 -0.00004 1.87959 A17 1.91854 0.00002 0.00023 -0.00008 0.00015 1.91869 A18 1.92682 -0.00001 -0.00022 0.00012 -0.00010 1.92672 A19 1.88799 0.00001 0.00017 -0.00005 0.00012 1.88811 A20 1.91786 -0.00001 0.00011 -0.00020 -0.00010 1.91776 A21 1.82895 0.00000 0.00016 -0.00017 -0.00001 1.82894 A22 1.94825 0.00000 -0.00023 0.00038 0.00016 1.94841 A23 1.96012 0.00002 0.00023 -0.00022 0.00002 1.96013 A24 1.90313 -0.00001 -0.00017 0.00010 -0.00007 1.90305 A25 1.95897 -0.00002 -0.00000 -0.00008 -0.00008 1.95889 A26 1.86533 -0.00000 -0.00001 0.00000 -0.00000 1.86533 A27 2.08468 0.00003 0.00003 0.00006 0.00010 2.08477 A28 2.11734 -0.00004 0.00000 -0.00010 -0.00010 2.11725 A29 2.07567 0.00001 -0.00005 0.00005 0.00001 2.07567 A30 2.08037 0.00002 -0.00010 0.00022 0.00011 2.08048 A31 2.13026 -0.00000 0.00009 -0.00010 -0.00002 2.13025 A32 2.06998 -0.00001 0.00002 -0.00012 -0.00010 2.06987 A33 2.07032 -0.00001 0.00002 -0.00005 -0.00003 2.07029 A34 2.09138 0.00003 -0.00007 0.00018 0.00011 2.09149 A35 2.11998 -0.00002 0.00007 -0.00017 -0.00010 2.11989 A36 2.05295 -0.00002 0.00022 -0.00039 -0.00017 2.05278 A37 2.07560 0.00000 -0.00010 0.00017 0.00007 2.07567 A38 2.15280 0.00001 -0.00011 0.00019 0.00009 2.15289 A39 2.12948 0.00003 -0.00045 0.00078 0.00034 2.12982 A40 2.06737 -0.00001 -0.00020 0.00025 0.00005 2.06743 A41 2.11143 0.00003 -0.00012 0.00027 0.00016 2.11158 A42 2.10280 -0.00002 0.00032 -0.00053 -0.00021 2.10259 A43 2.22414 0.00011 0.00015 0.00018 0.00033 2.22447 A44 2.04846 -0.00006 -0.00013 0.00003 -0.00010 2.04836 A45 2.01057 -0.00005 -0.00002 -0.00021 -0.00023 2.01035 A46 1.96609 -0.00003 -0.00011 0.00007 -0.00004 1.96605 A47 2.19450 0.00008 0.00014 0.00008 0.00022 2.19472 A48 2.12128 -0.00005 -0.00003 -0.00013 -0.00016 2.12111 A49 1.94719 0.00001 -0.00004 0.00008 0.00004 1.94722 A50 2.10339 -0.00000 0.00008 -0.00010 -0.00002 2.10337 A51 2.23242 -0.00000 -0.00004 0.00000 -0.00004 2.23239 A52 2.00304 -0.00001 -0.00002 0.00002 0.00000 2.00304 A53 2.09255 0.00002 0.00002 0.00001 0.00003 2.09258 A54 2.18747 -0.00000 0.00001 -0.00004 -0.00003 2.18744 A55 2.12269 -0.00000 0.00004 -0.00007 -0.00003 2.12267 A56 2.07994 0.00000 -0.00003 0.00006 0.00003 2.07997 A57 2.08055 -0.00000 -0.00001 0.00001 -0.00000 2.08055 A58 2.10550 0.00000 0.00000 0.00001 0.00001 2.10550 A59 2.10460 0.00000 -0.00003 0.00005 0.00002 2.10462 A60 2.07300 -0.00000 0.00003 -0.00005 -0.00003 2.07297 A61 2.08889 -0.00001 0.00003 -0.00006 -0.00003 2.08886 A62 2.10323 0.00000 0.00003 -0.00005 -0.00002 2.10321 A63 2.09106 0.00001 -0.00006 0.00011 0.00005 2.09110 A64 2.09700 0.00001 -0.00006 0.00009 0.00004 2.09704 A65 2.09169 -0.00002 0.00003 -0.00007 -0.00004 2.09165 A66 2.09449 0.00001 0.00002 -0.00002 0.00000 2.09449 A67 2.08914 -0.00000 0.00004 -0.00006 -0.00002 2.08912 A68 2.09078 0.00001 -0.00006 0.00010 0.00004 2.09082 A69 2.10326 -0.00000 0.00002 -0.00004 -0.00002 2.10324 A70 2.10527 0.00000 -0.00001 0.00001 0.00001 2.10527 A71 2.07599 0.00000 -0.00003 0.00004 0.00001 2.07600 A72 2.10193 -0.00000 0.00004 -0.00006 -0.00002 2.10191 A73 3.13999 0.00004 -0.00009 0.00068 0.00059 3.14058 A74 3.14140 -0.00002 -0.00034 -0.00043 -0.00077 3.14064 D1 -0.00536 -0.00003 -0.00046 -0.00075 -0.00121 -0.00657 D2 3.08151 -0.00002 -0.00052 -0.00029 -0.00081 3.08070 D3 -0.00230 0.00003 0.00062 0.00052 0.00113 -0.00117 D4 3.12030 0.00001 0.00023 0.00002 0.00025 3.12055 D5 -2.88854 0.00002 0.00030 0.00158 0.00188 -2.88666 D6 -0.83110 0.00002 0.00007 0.00179 0.00186 -0.82924 D7 1.26352 0.00003 0.00007 0.00191 0.00198 1.26550 D8 0.00429 -0.00000 0.00005 -0.00022 -0.00017 0.00412 D9 3.13736 0.00000 -0.00011 0.00026 0.00015 3.13751 D10 -0.01247 -0.00000 -0.00004 0.00006 0.00001 -0.01246 D11 3.12814 0.00000 -0.00008 0.00023 0.00015 3.12829 D12 -0.01300 -0.00001 0.00000 -0.00023 -0.00023 -0.01323 D13 -3.01726 -0.00001 -0.00030 0.00001 -0.00029 -3.01755 D14 0.00539 0.00001 -0.00003 0.00028 0.00025 0.00564 D15 -3.12784 -0.00000 0.00012 -0.00019 -0.00007 -3.12791 D16 0.01691 0.00001 0.00002 0.00012 0.00014 0.01706 D17 -3.12375 0.00000 0.00006 -0.00004 0.00002 -3.12374 D18 3.00638 0.00000 0.00036 -0.00018 0.00018 3.00656 D19 -0.13429 -0.00000 0.00040 -0.00035 0.00005 -0.13423 D20 1.73567 -0.00001 -0.00022 0.00025 0.00003 1.73570 D21 -0.37294 0.00001 0.00022 -0.00003 0.00019 -0.37275 D22 -2.46204 0.00001 0.00010 0.00015 0.00025 -2.46179 D23 -1.23940 -0.00002 -0.00057 0.00052 -0.00005 -1.23945 D24 2.93518 0.00000 -0.00012 0.00024 0.00012 2.93530 D25 0.84608 0.00000 -0.00024 0.00042 0.00018 0.84625 D26 0.01181 0.00002 0.00016 0.00078 0.00094 0.01275 D27 -3.07766 0.00001 0.00021 0.00033 0.00054 -3.07712 D28 -0.01392 -0.00000 0.00032 -0.00039 -0.00006 -0.01398 D29 -3.13888 -0.00001 -0.00006 -0.00020 -0.00026 -3.13914 D30 1.20586 0.00002 0.00198 0.00029 0.00227 1.20814 D31 -0.88206 0.00002 0.00225 -0.00012 0.00213 -0.87992 D32 -2.94545 0.00003 0.00237 -0.00013 0.00224 -2.94321 D33 -2.99692 0.00000 0.00152 0.00062 0.00213 -2.99479 D34 1.19834 -0.00000 0.00178 0.00021 0.00199 1.20034 D35 -0.86505 0.00002 0.00190 0.00019 0.00210 -0.86295 D36 -0.89787 -0.00001 0.00162 0.00041 0.00203 -0.89584 D37 -2.98580 -0.00001 0.00189 0.00000 0.00189 -2.98390 D38 1.23400 0.00001 0.00201 -0.00002 0.00199 1.23599 D39 -0.08902 0.00001 0.00005 0.00001 0.00007 -0.08896 D40 -3.11689 0.00000 0.00016 -0.00016 -0.00000 -3.11689 D41 1.92334 0.00001 0.00001 0.00008 0.00009 1.92344 D42 -1.10453 0.00001 0.00012 -0.00009 0.00003 -1.10450 D43 -2.23853 -0.00002 -0.00010 0.00005 -0.00005 -2.23858 D44 1.01678 -0.00002 0.00002 -0.00013 -0.00011 1.01667 D45 0.12929 -0.00000 0.00020 -0.00035 -0.00014 0.12915 D46 -3.00650 -0.00000 0.00002 -0.00003 -0.00001 -3.00651 D47 -1.92614 -0.00001 -0.00016 0.00007 -0.00008 -1.92623 D48 1.22125 -0.00001 -0.00034 0.00039 0.00005 1.22130 D49 2.27142 0.00001 0.00006 -0.00000 0.00006 2.27148 D50 -0.86437 0.00001 -0.00012 0.00031 0.00019 -0.86418 D51 -3.05770 -0.00000 -0.00000 -0.00006 -0.00006 -3.05776 D52 0.00563 0.00000 0.00004 -0.00018 -0.00014 0.00548 D53 -0.02710 -0.00000 -0.00011 0.00011 -0.00000 -0.02711 D54 3.03623 0.00000 -0.00007 -0.00002 -0.00009 3.03614 D55 0.02710 0.00000 -0.00027 0.00047 0.00019 0.02729 D56 3.10875 0.00001 -0.00017 0.00040 0.00023 3.10897 D57 -3.00135 -0.00000 -0.00017 0.00029 0.00012 -3.00122 D58 0.08030 0.00000 -0.00007 0.00022 0.00015 0.08045 D59 3.13963 0.00001 -0.00008 0.00029 0.00020 3.13984 D60 -0.06104 -0.00000 0.00025 -0.00041 -0.00016 -0.06120 D61 0.07359 0.00000 -0.00013 0.00041 0.00028 0.07386 D62 -3.12709 -0.00001 0.00021 -0.00029 -0.00008 -3.12717 D63 -3.10649 -0.00001 0.00016 -0.00038 -0.00022 -3.10671 D64 0.09794 -0.00000 -0.00007 0.00009 0.00002 0.09796 D65 0.09488 0.00000 -0.00018 0.00033 0.00015 0.09503 D66 -2.98387 0.00001 -0.00042 0.00080 0.00039 -2.98348 D67 -0.04104 -0.00000 -0.00001 0.00001 0.00001 -0.04104 D68 3.03470 -0.00001 0.00024 -0.00048 -0.00024 3.03446 D69 3.03415 0.00000 0.00023 -0.00036 -0.00013 3.03402 D70 -0.04597 -0.00000 0.00013 -0.00029 -0.00016 -0.04613 D71 0.07525 -0.00001 -0.00006 -0.00015 -0.00021 0.07504 D72 -3.12561 0.00001 -0.00012 0.00035 0.00023 -3.12537 D73 -3.07203 -0.00001 0.00012 -0.00046 -0.00034 -3.07237 D74 0.01029 0.00001 0.00006 0.00005 0.00010 0.01040 D75 0.00972 -0.00002 -0.00068 -0.00020 -0.00088 0.00884 D76 3.13363 -0.00002 -0.00027 -0.00040 -0.00067 3.13296 D77 -3.11113 0.00000 -0.00026 0.00034 0.00008 -3.11106 D78 0.01278 0.00001 0.00015 0.00014 0.00029 0.01307 D79 -2.97267 0.00001 0.00025 0.00007 0.00032 -2.97235 D80 0.16703 0.00000 0.00020 0.00009 0.00028 0.16732 D81 0.18744 0.00000 -0.00018 0.00028 0.00010 0.18754 D82 -2.95604 -0.00000 -0.00023 0.00030 0.00006 -2.95598 D83 -3.13675 -0.00000 -0.00003 0.00002 -0.00001 -3.13676 D84 0.01952 -0.00000 -0.00002 0.00004 0.00001 0.01953 D85 0.00673 0.00000 0.00002 0.00001 0.00003 0.00676 D86 -3.12019 0.00000 0.00003 0.00002 0.00005 -3.12014 D87 3.13711 0.00000 0.00003 -0.00001 0.00002 3.13713 D88 -0.00284 0.00000 0.00002 0.00002 0.00004 -0.00280 D89 -0.00633 -0.00000 -0.00002 0.00000 -0.00002 -0.00634 D90 3.13691 0.00000 -0.00004 0.00004 0.00000 3.13691 D91 -0.00236 -0.00000 -0.00002 -0.00000 -0.00002 -0.00239 D92 -3.13887 0.00000 0.00001 -0.00001 -0.00000 -3.13887 D93 3.12482 -0.00000 -0.00003 -0.00001 -0.00005 3.12477 D94 -0.01168 -0.00000 -0.00000 -0.00002 -0.00002 -0.01171 D95 -0.00249 0.00000 0.00002 -0.00001 0.00001 -0.00248 D96 3.14150 0.00000 0.00005 -0.00001 0.00004 3.14154 D97 3.13405 -0.00000 -0.00001 -0.00001 -0.00002 3.13403 D98 -0.00515 0.00000 0.00002 -0.00001 0.00001 -0.00513 D99 0.00289 -0.00000 -0.00002 0.00002 0.00001 0.00290 D100 -3.14035 0.00000 0.00001 -0.00000 0.00000 -3.14035 D101 -3.14110 -0.00000 -0.00004 0.00002 -0.00002 -3.14113 D102 -0.00116 -0.00000 -0.00002 -0.00001 -0.00003 -0.00119 D103 0.00156 0.00000 0.00001 -0.00002 -0.00000 0.00156 D104 3.14148 -0.00000 0.00003 -0.00005 -0.00002 3.14146 D105 -3.13837 -0.00000 -0.00001 0.00001 0.00000 -3.13837 D106 0.00155 -0.00000 0.00001 -0.00003 -0.00002 0.00154 Item Value Threshold Converged? Maximum Force 0.000112 0.000002 NO RMS Force 0.000022 0.000001 NO Maximum Displacement 0.013733 0.000006 NO RMS Displacement 0.002210 0.000004 NO Predicted change in Energy=-4.704514D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.189551 5.321992 7.767286 2 9 0 -0.086486 7.408511 1.296923 3 9 0 3.016879 10.137877 4.854862 4 8 0 2.701638 5.901940 5.079079 5 1 0 1.749265 5.740571 5.041912 6 7 0 4.801294 6.208540 1.524763 7 7 0 4.796547 8.214331 2.574829 8 7 0 4.681242 7.207225 3.468612 9 7 0 1.886287 7.703831 8.784617 10 7 0 -0.104129 9.175726 15.970244 11 6 0 4.868982 7.563046 1.429032 12 6 0 4.673426 6.023478 2.824003 13 6 0 4.420055 7.484285 4.854937 14 6 0 2.918804 7.294328 5.179020 15 6 0 2.065568 8.088630 4.132311 16 6 0 1.309948 7.388162 3.188449 17 6 0 0.635640 8.094653 2.200611 18 6 0 0.637402 9.494918 2.172977 19 6 0 1.424571 10.149723 3.091288 20 6 0 2.147200 9.478329 4.034912 21 6 0 2.564254 7.821704 6.508498 22 6 0 2.204866 7.097509 7.633873 23 6 0 1.757693 5.482196 9.398464 24 6 0 1.646063 6.824510 9.770881 25 6 0 1.277520 7.307451 11.109243 26 6 0 1.214327 6.442880 12.210970 27 6 0 0.858745 6.919382 13.463576 28 6 0 0.562339 8.279331 13.630521 29 6 0 0.628097 9.153964 12.536529 30 6 0 0.984140 8.667152 11.288609 31 6 0 0.195155 8.774434 14.920868 32 1 0 4.982075 8.085017 0.488964 33 1 0 4.573273 5.080910 3.340952 34 1 0 1.289026 6.305362 3.157525 35 1 0 -0.021835 10.008980 1.474528 36 1 0 2.575985 8.898494 6.636948 37 1 0 1.586009 4.606272 10.009867 38 1 0 1.456145 5.390472 12.101682 39 1 0 0.812958 6.248791 14.315359 40 1 0 0.398585 10.205819 12.672554 41 1 0 1.038617 9.333150 10.434138 42 1 0 4.723008 8.510910 5.049735 43 1 0 4.994268 6.801213 5.486052 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.169345 0.000000 3 F 5.688535 5.453371 0.000000 4 O 2.797325 4.934379 4.253564 0.000000 5 H 2.792261 4.491876 4.580189 0.966662 0.000000 6 N 6.824680 5.038079 5.450998 4.139532 4.680194 7 N 6.490274 5.111399 3.473586 4.000883 4.635937 8 N 5.314247 5.242899 3.644244 2.866393 3.636322 9 N 2.607698 7.748847 4.758759 4.200312 4.228595 10 N 9.348837 14.779368 11.585255 11.713559 11.604474 11 C 7.237067 4.959637 4.668657 4.558454 5.109496 12 C 5.576537 5.187201 4.878198 2.998014 3.681015 13 C 4.258219 5.742311 3.001742 2.346702 3.195093 14 C 3.334822 4.910752 2.863646 1.412761 1.949559 15 C 4.569759 3.623993 2.372021 2.466286 2.537874 16 C 5.099853 2.351237 3.640258 2.778514 2.518508 17 C 6.410161 1.344957 4.109759 4.166764 3.854200 18 C 7.149739 2.375833 3.642501 5.061224 4.854086 19 C 6.764402 3.607947 2.376086 4.860645 4.832285 20 C 5.586371 4.095130 1.365161 3.766728 3.891431 21 C 2.823740 5.861542 2.881672 2.397417 2.673238 22 C 1.780588 6.745662 4.198346 2.864112 2.960932 23 C 1.694966 8.529165 6.626103 4.441205 4.364216 24 C 2.562681 8.668954 6.084799 4.896772 4.852703 25 C 3.992810 9.907187 7.081946 6.353460 6.284120 26 C 4.685486 11.033630 8.427011 7.305380 7.223212 27 C 6.063862 12.213114 9.440667 8.644722 8.550266 28 C 6.765441 12.381314 9.300061 9.129936 9.034285 29 C 6.314098 11.396754 8.104466 8.395760 8.311291 30 C 5.004281 10.127399 6.905661 7.011023 6.940570 31 C 8.189671 13.695144 10.542561 10.554359 10.450520 32 H 8.270820 5.176946 5.209348 5.570940 6.056139 33 H 5.033158 5.595457 5.503381 2.682945 3.362058 34 H 4.798735 2.563359 4.533718 2.418800 2.020328 35 H 8.152110 2.607329 4.547204 6.105561 5.838009 36 H 3.770724 6.150177 2.215014 3.379657 3.633193 37 H 2.430162 9.304041 7.695460 5.218817 5.098417 38 H 4.396540 11.099325 8.802848 7.150510 7.074520 39 H 6.755089 13.100902 10.463424 9.433783 9.334440 40 H 7.149894 11.724556 8.244779 9.027086 8.943684 41 H 4.952387 9.405254 5.974062 6.573849 6.518263 42 H 4.896191 6.199203 2.365560 3.300534 4.064233 43 H 3.906220 6.612993 3.929604 2.496091 3.442711 6 7 8 9 10 6 N 0.000000 7 N 2.264036 0.000000 8 N 2.188683 1.351446 0.000000 9 N 7.964838 6.876896 6.026467 0.000000 10 N 15.541535 14.296085 13.530173 7.600096 0.000000 11 C 1.359570 1.319951 2.078880 7.938572 15.452489 12 C 1.318568 2.208412 1.347902 6.791219 14.338248 13 C 3.586493 2.423553 1.437665 4.680872 12.119375 14 C 4.251624 3.339781 2.457494 3.772812 11.363463 15 C 4.221166 3.146394 2.838860 4.671634 12.084123 16 C 4.043372 3.635307 3.387751 5.634617 12.983423 17 C 4.622431 4.179415 4.331542 6.713122 13.831803 18 C 5.344011 4.370340 4.823365 6.962866 13.820866 19 C 5.421179 3.922077 4.405289 6.213660 13.005888 20 C 4.902712 3.278502 3.449635 5.077068 12.149576 21 C 5.695987 4.539939 3.755015 2.377867 9.923622 22 C 6.697233 5.792929 4.847049 1.339153 8.896377 23 C 8.472677 7.953691 6.832717 2.308465 7.765104 24 C 8.850614 7.977488 7.005525 1.342993 6.857368 25 C 10.270679 9.275894 8.365083 2.435488 5.387832 26 C 11.274585 10.431949 9.435706 3.712334 4.831036 27 C 12.593023 11.651094 10.704842 4.854261 3.507364 28 C 12.992547 11.838964 11.017221 5.056364 2.592684 29 C 12.138785 10.839482 10.121507 4.214590 3.510986 30 C 10.767921 9.522051 8.772246 2.830517 4.833289 31 C 14.396388 13.187540 12.399004 6.454432 1.162667 32 H 2.150982 2.098089 3.120789 8.862679 16.331845 33 H 2.149904 3.233439 2.132879 6.613101 14.076385 34 H 3.874443 4.035641 3.523814 5.828946 13.204001 35 H 6.140720 5.258159 5.826246 7.898864 14.519879 36 H 6.190500 4.679721 4.163034 2.552525 9.714437 37 H 9.214245 8.865970 7.689827 3.344589 7.698219 38 H 11.123420 10.483005 9.393175 4.066887 5.632795 39 H 13.398052 12.552783 11.555697 5.818786 3.485204 40 H 12.634688 11.192504 10.585144 4.856877 3.491213 41 H 10.163557 8.783082 8.142900 2.468632 5.655009 42 H 4.210993 2.493697 2.049704 4.758961 11.958292 43 H 4.010027 3.242101 2.081561 4.621125 11.897489 11 12 13 14 15 11 C 0.000000 12 C 2.086733 0.000000 13 C 3.456092 2.514528 0.000000 14 C 4.235306 3.199979 1.547537 0.000000 15 C 3.929770 3.574555 2.535948 1.566693 0.000000 16 C 3.974023 3.648036 3.529758 2.561170 1.397316 17 C 4.335796 4.580622 4.662596 3.837223 2.403372 18 C 4.710823 5.363228 5.054110 4.368488 2.802908 19 C 4.617138 5.258554 4.380405 3.839875 2.396395 20 C 4.226940 4.447933 3.132814 2.583450 1.395497 21 C 5.583875 4.610611 2.508409 1.473548 2.442581 22 C 6.768626 5.512004 3.574793 2.564127 3.641794 23 C 8.804653 7.212353 5.633842 4.736635 5.883932 24 C 8.973243 7.620085 5.683031 4.788088 5.793743 25 C 10.328138 9.045771 7.001653 6.153172 7.064619 26 C 11.439470 10.012813 8.091504 7.285501 8.288416 27 C 12.701439 11.338207 9.333311 8.545074 9.481353 28 C 12.959034 11.780099 9.618988 8.828987 9.618319 29 C 11.995526 10.977149 8.727751 7.927075 8.592563 30 C 10.654685 9.604655 7.388966 6.553979 7.260631 31 C 14.329752 13.189269 10.992599 10.223140 10.970950 32 H 1.081190 3.130114 4.442800 5.184487 4.666905 33 H 3.147044 1.079677 2.844616 3.318883 3.995149 34 H 4.169597 3.412456 3.751588 2.778610 2.175608 35 H 5.468524 6.304822 6.126308 5.453436 3.887005 36 H 5.844968 5.215700 2.928506 2.194636 2.681345 37 H 9.651484 7.948412 6.548898 5.686744 6.848537 38 H 11.413720 9.840067 8.104574 7.327160 8.435776 39 H 13.573357 12.124572 10.199861 9.434003 10.423459 40 H 12.384890 11.522161 9.202940 8.425042 8.955282 41 H 9.944692 9.059797 6.780848 5.942067 6.505112 42 H 3.745564 3.338212 1.087973 2.179895 2.842881 43 H 4.129831 2.791831 1.092983 2.155222 3.473808 16 17 18 19 20 16 C 0.000000 17 C 1.389117 0.000000 18 C 2.433500 1.400539 0.000000 19 C 2.765645 2.374664 1.375390 0.000000 20 C 2.405470 2.750279 2.397200 1.365060 0.000000 21 C 3.575467 4.727784 5.030820 4.289041 3.006155 22 C 4.543914 5.742570 6.166515 5.528106 4.315571 23 C 6.511334 7.739059 8.340543 7.853487 6.699887 24 C 6.615065 7.742300 8.116442 7.464789 6.339971 25 C 7.921272 8.966350 9.222344 8.508099 7.450853 26 C 9.072408 10.162210 10.507573 9.846496 8.771096 27 C 10.295706 11.326315 11.582746 10.878401 9.854340 28 C 10.506663 11.431637 11.522092 10.738587 9.799239 29 C 9.537797 10.390063 10.369164 9.530923 8.642360 30 C 8.206982 9.112678 9.159703 8.341946 7.390996 31 C 11.866515 12.746022 12.775892 11.972546 11.081967 32 H 4.610569 4.671331 4.868255 4.867334 4.748851 33 H 3.999495 5.088024 6.028160 5.972397 5.069981 34 H 1.083444 2.131704 3.401061 3.847319 3.402056 35 H 3.402919 2.150376 1.089351 2.173893 3.397333 36 H 3.971914 4.908380 4.903149 3.932307 2.700122 37 H 7.372032 8.605607 9.285233 8.866941 7.729939 38 H 9.135527 10.296457 10.774785 10.190126 9.069780 39 H 11.196128 12.255846 12.570028 11.898366 10.858070 40 H 9.935694 10.685261 10.526326 9.636206 8.842836 41 H 7.507103 8.335900 8.272480 7.398189 6.496162 42 H 4.046471 4.999736 5.092758 4.171440 2.932670 43 H 4.381518 5.609345 6.100393 5.448867 4.168759 21 22 23 24 25 21 C 0.000000 22 C 1.385672 0.000000 23 C 3.804701 2.433718 0.000000 24 C 3.532791 2.225667 1.397484 0.000000 25 C 4.804893 3.603088 2.547330 1.469786 0.000000 26 C 6.020103 4.728586 3.021316 2.507204 1.401884 27 C 7.217759 5.985750 4.404400 3.776886 2.422571 28 C 7.412172 6.328853 5.211827 4.264714 2.795152 29 C 6.469991 5.545381 4.960375 3.756518 2.422500 30 C 5.104997 4.160654 3.783514 2.477291 1.402509 31 C 8.791376 7.742824 6.616442 5.694709 4.225167 32 H 6.492302 7.729023 9.826013 9.943432 11.274692 33 H 4.645585 5.301433 6.691934 7.276859 8.727303 34 H 3.892881 4.637236 6.312415 6.643303 8.014621 35 H 6.067363 7.167454 9.297703 9.041694 10.090309 36 H 1.084488 2.091683 4.468408 3.871395 4.921265 37 H 4.853406 3.497798 1.081910 2.231882 2.932603 38 H 6.198588 4.841061 2.721530 2.743203 2.166022 39 H 8.154027 6.877498 5.065179 4.655942 3.408189 40 H 6.954833 6.189713 5.905883 4.627003 3.408373 41 H 4.474671 3.768250 4.052103 2.664991 2.148558 42 H 2.695036 3.875115 6.072698 5.882241 7.073708 43 H 2.826971 3.532943 5.246160 5.437901 6.759495 26 27 28 29 30 26 C 0.000000 27 C 1.386547 0.000000 28 C 2.410967 1.401852 0.000000 29 C 2.792781 2.430220 1.402185 0.000000 30 C 2.418909 2.793010 2.410990 1.386023 0.000000 31 C 3.717311 2.450566 1.430017 2.452866 3.718510 32 H 12.421674 13.663862 13.866230 12.854712 11.530598 33 H 9.581999 10.938245 11.497509 10.803371 9.429117 34 H 9.054798 10.333288 10.682148 9.824311 8.472634 35 H 11.380526 12.412023 12.292319 11.114016 9.956338 36 H 6.241304 7.312225 7.303984 6.218086 4.921934 37 H 2.890698 4.219893 5.258175 5.289907 4.299787 38 H 1.085350 2.132887 3.388473 3.877967 3.408887 39 H 2.151097 1.085045 2.157523 3.411515 3.878013 40 H 3.877912 3.411470 2.157747 1.085162 2.150738 41 H 3.397303 3.877644 3.399153 2.149578 1.084731 42 H 8.238379 9.394584 9.539113 8.557682 7.275101 43 H 7.722750 8.986511 9.389312 8.620215 7.296061 31 32 33 34 35 31 C 0.000000 32 H 15.220702 0.000000 33 H 12.919152 4.162405 0.000000 34 H 12.069347 4.891523 3.509873 0.000000 35 H 13.504639 5.450880 6.991741 4.274064 0.000000 36 H 8.620155 6.651972 5.424638 4.526255 5.884933 37 H 6.589840 10.690300 7.322803 7.066095 10.228706 38 H 4.581388 12.431733 9.303907 8.992380 11.681244 39 H 2.669681 14.557557 11.659396 11.168129 13.406075 40 H 2.673044 13.188861 11.435537 10.321930 11.207645 41 H 4.599385 10.771035 8.993810 7.885386 9.047426 42 H 10.863249 4.587934 3.835005 4.498570 6.126978 43 H 10.767583 5.159379 2.781750 4.404171 7.179372 36 37 38 39 40 36 H 0.000000 37 H 5.547955 0.000000 38 H 6.589657 2.237750 0.000000 39 H 8.311870 4.672552 2.459831 0.000000 40 H 6.548183 6.313066 4.963053 4.304484 0.000000 41 H 4.119596 4.777345 4.301133 4.962668 2.486302 42 H 2.697995 7.049104 8.374932 10.308126 8.926406 43 H 3.401652 6.074445 7.633810 9.784946 9.184631 41 42 43 41 H 0.000000 42 H 6.575912 0.000000 43 H 6.822128 1.785222 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3406215 0.0578710 0.0550304 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2816.3800866165 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2816.3351574201 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 : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.99D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-15847.chk" B after Tr= -0.000215 -0.000316 0.000387 Rot= 1.000000 0.000011 0.000006 0.000009 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 761. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2626 608. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 761. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-15 for 3304 2644. Error on total polarization charges = 0.00602 SCF Done: E(RAPFD) = -1753.57757918 A.U. after 9 cycles NFock= 9 Conv=0.32D-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 0.000038212 0.000024390 0.000010549 2 9 -0.000005107 -0.000011406 -0.000012485 3 9 -0.000006084 -0.000010967 -0.000006520 4 8 -0.000017802 0.000006909 0.000025145 5 1 0.000019546 0.000004570 -0.000009193 6 7 0.000013813 0.000048049 -0.000021396 7 7 0.000028356 -0.000077637 -0.000029351 8 7 -0.000000144 -0.000022206 0.000044051 9 7 0.000022667 0.000009573 0.000022818 10 7 0.000016122 0.000001425 0.000010725 11 6 -0.000014946 0.000052138 -0.000100228 12 6 -0.000006620 0.000010466 0.000074658 13 6 -0.000015581 -0.000008222 0.000010999 14 6 -0.000010138 0.000012243 0.000013942 15 6 0.000001037 -0.000010374 0.000019701 16 6 0.000014247 0.000012766 0.000000263 17 6 -0.000005291 0.000017042 0.000006809 18 6 -0.000003325 -0.000024296 0.000000804 19 6 0.000002319 0.000026910 0.000002733 20 6 0.000002320 -0.000010746 0.000017019 21 6 -0.000008709 -0.000028215 -0.000019186 22 6 -0.000030966 -0.000016907 -0.000033096 23 6 -0.000033602 -0.000002754 -0.000038622 24 6 0.000009586 0.000011661 0.000029076 25 6 -0.000002108 0.000007812 -0.000000563 26 6 0.000006911 -0.000003014 -0.000023496 27 6 -0.000005549 0.000019061 0.000021248 28 6 0.000019743 -0.000013698 -0.000003813 29 6 -0.000005757 0.000007793 0.000020260 30 6 0.000008694 -0.000031989 -0.000018585 31 6 -0.000032981 0.000001311 -0.000007562 32 1 0.000002182 0.000003988 -0.000014690 33 1 -0.000002456 0.000001575 0.000015034 34 1 -0.000008621 -0.000001237 -0.000003759 35 1 -0.000002258 -0.000005386 0.000000360 36 1 0.000004748 0.000005628 -0.000001127 37 1 -0.000001507 -0.000006825 0.000001604 38 1 0.000001332 -0.000000294 -0.000001602 39 1 0.000001202 0.000002362 0.000000391 40 1 0.000001261 -0.000003757 0.000001745 41 1 0.000000409 0.000001251 -0.000004118 42 1 0.000006047 -0.000003131 -0.000012291 43 1 -0.000001203 0.000004138 0.000011751 ------------------------------------------------------------------- Cartesian Forces: Max 0.000100228 RMS 0.000020632 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000087802 RMS 0.000016258 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= -2.17D-07 DEPred=-4.70D-07 R= 4.62D-01 Trust test= 4.62D-01 RLast= 7.77D-03 DXMaxT set to 1.26D-01 ITU= 0 1 -1 1 0 1 -1 0 0 Eigenvalues --- 0.00521 0.00731 0.00920 0.01162 0.01186 Eigenvalues --- 0.01280 0.01518 0.01578 0.01683 0.01761 Eigenvalues --- 0.01791 0.01830 0.01866 0.02026 0.02062 Eigenvalues --- 0.02065 0.02108 0.02125 0.02132 0.02155 Eigenvalues --- 0.02166 0.02167 0.02181 0.02197 0.02199 Eigenvalues --- 0.02204 0.02214 0.02249 0.02253 0.02326 Eigenvalues --- 0.02419 0.02451 0.02496 0.02523 0.02776 Eigenvalues --- 0.03239 0.05325 0.05489 0.06348 0.07191 Eigenvalues --- 0.07913 0.08090 0.09236 0.12515 0.13508 Eigenvalues --- 0.15622 0.15961 0.15997 0.15999 0.16000 Eigenvalues --- 0.16000 0.16004 0.16007 0.16013 0.16155 Eigenvalues --- 0.16281 0.17104 0.20359 0.22031 0.22195 Eigenvalues --- 0.22937 0.23092 0.23351 0.23556 0.23686 Eigenvalues --- 0.23703 0.24029 0.24808 0.24926 0.24973 Eigenvalues --- 0.24992 0.25017 0.25375 0.25850 0.25967 Eigenvalues --- 0.27063 0.27760 0.29254 0.32453 0.34009 Eigenvalues --- 0.34388 0.34717 0.34892 0.35041 0.35213 Eigenvalues --- 0.35285 0.35308 0.35379 0.35521 0.35736 Eigenvalues --- 0.35745 0.35783 0.35893 0.35959 0.36580 Eigenvalues --- 0.40405 0.41000 0.41394 0.41606 0.42305 Eigenvalues --- 0.42710 0.43768 0.44324 0.45331 0.45452 Eigenvalues --- 0.45919 0.46511 0.46650 0.46686 0.48031 Eigenvalues --- 0.48542 0.49600 0.51268 0.51550 0.52267 Eigenvalues --- 0.52944 0.53914 0.54324 0.56023 0.56306 Eigenvalues --- 0.60089 0.68506 1.26139 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 RFO step: Lambda=-3.06054407D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.96672 0.39402 -0.12379 -0.17514 -0.05081 RFO-DIIS coefs: -0.01099 Iteration 1 RMS(Cart)= 0.00091239 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36482 -0.00003 0.00009 -0.00013 -0.00004 3.36478 R2 3.20302 -0.00002 0.00008 -0.00013 -0.00006 3.20297 R3 2.54160 0.00002 -0.00011 0.00013 0.00002 2.54162 R4 2.57978 -0.00001 -0.00001 0.00007 0.00006 2.57984 R5 1.82673 -0.00002 0.00005 -0.00009 -0.00004 1.82668 R6 2.66973 -0.00001 0.00020 -0.00018 0.00002 2.66975 R7 2.56922 -0.00001 -0.00001 -0.00000 -0.00001 2.56921 R8 2.49173 0.00009 -0.00007 0.00015 0.00008 2.49181 R9 2.55386 0.00005 0.00002 0.00001 0.00003 2.55389 R10 2.49435 0.00001 -0.00002 0.00003 0.00002 2.49437 R11 2.54716 -0.00004 0.00004 -0.00009 -0.00005 2.54712 R12 2.71679 0.00003 -0.00006 0.00011 0.00005 2.71684 R13 2.53063 0.00002 -0.00005 0.00011 0.00006 2.53069 R14 2.53789 0.00001 -0.00004 0.00002 -0.00002 2.53787 R15 2.19712 0.00001 -0.00000 0.00001 0.00000 2.19713 R16 2.04315 0.00001 -0.00001 0.00002 0.00002 2.04317 R17 2.04029 0.00001 0.00001 -0.00001 -0.00000 2.04029 R18 2.92442 0.00002 -0.00002 0.00003 0.00001 2.92443 R19 2.05597 -0.00000 0.00002 -0.00003 -0.00001 2.05596 R20 2.06544 0.00000 -0.00001 0.00002 0.00000 2.06544 R21 2.96062 -0.00002 -0.00001 -0.00013 -0.00015 2.96047 R22 2.78460 -0.00004 0.00005 -0.00007 -0.00002 2.78458 R23 2.64054 -0.00000 0.00001 -0.00001 0.00000 2.64055 R24 2.63711 -0.00001 0.00007 -0.00010 -0.00002 2.63708 R25 2.62505 -0.00000 0.00002 -0.00002 -0.00000 2.62505 R26 2.04741 0.00000 0.00002 -0.00001 0.00001 2.04742 R27 2.64664 -0.00001 0.00006 -0.00008 -0.00002 2.64662 R28 2.59911 0.00002 -0.00010 0.00016 0.00006 2.59917 R29 2.05857 -0.00000 0.00000 -0.00001 -0.00000 2.05857 R30 2.57959 0.00001 -0.00008 0.00010 0.00002 2.57961 R31 2.61854 -0.00002 -0.00006 0.00003 -0.00003 2.61851 R32 2.04938 0.00001 -0.00001 0.00002 0.00001 2.04940 R33 2.64086 0.00001 -0.00003 0.00008 0.00005 2.64091 R34 2.04451 0.00001 -0.00001 0.00002 0.00001 2.04452 R35 2.77749 -0.00001 0.00001 -0.00002 -0.00001 2.77749 R36 2.64918 -0.00001 0.00000 -0.00001 -0.00001 2.64917 R37 2.65036 -0.00002 0.00005 -0.00007 -0.00003 2.65033 R38 2.62019 0.00002 -0.00005 0.00008 0.00003 2.62023 R39 2.05101 0.00000 0.00001 -0.00002 -0.00001 2.05101 R40 2.64912 -0.00001 0.00003 -0.00005 -0.00002 2.64910 R41 2.05044 -0.00000 0.00001 -0.00002 -0.00001 2.05043 R42 2.64975 -0.00000 0.00001 -0.00001 -0.00000 2.64975 R43 2.70234 0.00001 -0.00003 0.00004 0.00000 2.70235 R44 2.61920 0.00002 -0.00005 0.00007 0.00002 2.61923 R45 2.05066 -0.00000 0.00002 -0.00002 -0.00001 2.05065 R46 2.04985 0.00000 -0.00001 0.00001 0.00000 2.04985 A1 1.55084 0.00000 -0.00008 0.00009 0.00002 1.55086 A2 1.89515 -0.00000 -0.00009 0.00009 0.00000 1.89515 A3 1.78650 0.00004 0.00004 0.00005 0.00009 1.78659 A4 1.78348 0.00008 -0.00002 0.00018 0.00016 1.78364 A5 1.91629 -0.00004 0.00001 -0.00010 -0.00009 1.91620 A6 2.10554 0.00006 -0.00008 0.00019 0.00011 2.10566 A7 2.25151 -0.00001 0.00009 -0.00007 0.00002 2.25152 A8 1.95753 -0.00001 -0.00005 0.00006 0.00001 1.95754 A9 2.01277 -0.00008 -0.00000 -0.00016 -0.00016 2.01261 A10 2.15006 0.00004 0.00002 0.00005 0.00007 2.15013 A11 2.12033 0.00004 -0.00001 0.00010 0.00009 2.12042 A12 1.92559 -0.00000 -0.00003 0.00004 0.00001 1.92560 A13 2.21843 0.00002 -0.00002 0.00006 0.00005 2.21848 A14 2.13916 -0.00001 0.00004 -0.00010 -0.00006 2.13910 A15 1.93320 0.00002 -0.00006 0.00009 0.00004 1.93324 A16 1.87959 -0.00001 0.00013 -0.00021 -0.00007 1.87952 A17 1.91869 -0.00000 -0.00010 0.00016 0.00006 1.91875 A18 1.92672 0.00001 0.00002 -0.00002 0.00000 1.92673 A19 1.88811 -0.00002 -0.00002 0.00001 -0.00000 1.88810 A20 1.91776 0.00000 0.00001 -0.00003 -0.00002 1.91774 A21 1.82894 -0.00001 -0.00002 0.00005 0.00003 1.82897 A22 1.94841 0.00001 0.00005 -0.00002 0.00003 1.94844 A23 1.96013 -0.00001 -0.00030 0.00020 -0.00011 1.96003 A24 1.90305 0.00001 0.00007 -0.00002 0.00005 1.90310 A25 1.95889 0.00001 0.00013 -0.00011 0.00002 1.95891 A26 1.86533 -0.00001 0.00008 -0.00009 -0.00001 1.86532 A27 2.08477 0.00001 0.00002 0.00005 0.00007 2.08484 A28 2.11725 -0.00001 0.00002 -0.00003 -0.00001 2.11723 A29 2.07567 0.00000 -0.00005 0.00001 -0.00004 2.07563 A30 2.08048 0.00001 0.00005 -0.00004 0.00001 2.08049 A31 2.13025 0.00001 0.00002 0.00004 0.00006 2.13031 A32 2.06987 -0.00001 -0.00010 0.00003 -0.00006 2.06981 A33 2.07029 -0.00000 0.00001 -0.00003 -0.00002 2.07027 A34 2.09149 0.00001 0.00001 0.00002 0.00003 2.09151 A35 2.11989 -0.00000 -0.00002 0.00001 -0.00001 2.11987 A36 2.05278 0.00001 -0.00010 0.00016 0.00007 2.05285 A37 2.07567 -0.00001 0.00007 -0.00013 -0.00006 2.07561 A38 2.15289 0.00000 0.00002 -0.00003 -0.00001 2.15288 A39 2.12982 -0.00002 0.00018 -0.00031 -0.00014 2.12968 A40 2.06743 -0.00001 0.00006 -0.00014 -0.00009 2.06734 A41 2.11158 0.00000 0.00002 -0.00004 -0.00003 2.11156 A42 2.10259 0.00001 -0.00007 0.00018 0.00011 2.10270 A43 2.22447 -0.00004 -0.00018 0.00013 -0.00005 2.22442 A44 2.04836 0.00002 0.00018 -0.00017 0.00001 2.04837 A45 2.01035 0.00002 -0.00000 0.00004 0.00004 2.01038 A46 1.96605 0.00001 0.00007 -0.00008 -0.00001 1.96604 A47 2.19472 -0.00004 -0.00007 0.00004 -0.00002 2.19470 A48 2.12111 0.00003 -0.00001 0.00004 0.00003 2.12115 A49 1.94722 0.00001 0.00001 0.00001 0.00002 1.94724 A50 2.10337 -0.00001 0.00004 -0.00003 0.00001 2.10338 A51 2.23239 -0.00000 -0.00004 0.00002 -0.00002 2.23237 A52 2.00304 -0.00001 0.00006 -0.00009 -0.00003 2.00300 A53 2.09258 0.00000 -0.00003 0.00007 0.00003 2.09261 A54 2.18744 0.00001 -0.00002 0.00002 -0.00000 2.18743 A55 2.12267 0.00001 -0.00000 0.00002 0.00002 2.12268 A56 2.07997 -0.00001 0.00001 -0.00003 -0.00002 2.07995 A57 2.08055 0.00000 -0.00001 0.00001 0.00000 2.08055 A58 2.10550 -0.00000 0.00001 -0.00001 -0.00000 2.10550 A59 2.10462 -0.00000 -0.00000 0.00000 -0.00000 2.10461 A60 2.07297 0.00000 -0.00000 0.00000 0.00000 2.07298 A61 2.08886 0.00000 0.00001 -0.00001 -0.00000 2.08886 A62 2.10321 0.00000 -0.00001 0.00002 0.00001 2.10322 A63 2.09110 -0.00000 -0.00000 -0.00000 -0.00001 2.09110 A64 2.09704 -0.00000 -0.00002 0.00002 -0.00000 2.09704 A65 2.09165 0.00000 0.00001 -0.00001 0.00000 2.09165 A66 2.09449 -0.00000 0.00002 -0.00002 0.00000 2.09449 A67 2.08912 0.00000 0.00002 -0.00002 -0.00000 2.08912 A68 2.09082 -0.00000 -0.00001 0.00001 -0.00001 2.09082 A69 2.10324 0.00000 -0.00001 0.00001 0.00001 2.10325 A70 2.10527 0.00000 -0.00001 0.00001 0.00000 2.10528 A71 2.07600 -0.00000 -0.00001 0.00000 -0.00001 2.07600 A72 2.10191 0.00000 0.00001 -0.00001 0.00000 2.10191 A73 3.14058 -0.00001 -0.00010 -0.00001 -0.00011 3.14047 A74 3.14064 0.00003 0.00019 0.00073 0.00092 3.14155 D1 -0.00657 0.00002 0.00047 0.00016 0.00064 -0.00593 D2 3.08070 0.00002 0.00032 0.00026 0.00058 3.08128 D3 -0.00117 -0.00002 -0.00051 -0.00011 -0.00062 -0.00179 D4 3.12055 -0.00001 -0.00022 0.00001 -0.00021 3.12034 D5 -2.88666 0.00000 0.00071 0.00027 0.00098 -2.88569 D6 -0.82924 0.00002 0.00080 0.00026 0.00106 -0.82817 D7 1.26550 -0.00000 0.00073 0.00026 0.00099 1.26649 D8 0.00412 0.00001 0.00003 0.00017 0.00021 0.00432 D9 3.13751 -0.00000 -0.00001 -0.00003 -0.00005 3.13747 D10 -0.01246 -0.00000 0.00003 -0.00009 -0.00006 -0.01252 D11 3.12829 -0.00000 -0.00010 -0.00000 -0.00010 3.12818 D12 -0.01323 0.00001 0.00009 0.00012 0.00021 -0.01302 D13 -3.01755 0.00001 -0.00004 0.00002 -0.00002 -3.01757 D14 0.00564 -0.00001 -0.00008 -0.00018 -0.00026 0.00538 D15 -3.12791 -0.00000 -0.00003 0.00002 -0.00001 -3.12792 D16 0.01706 -0.00001 -0.00008 -0.00002 -0.00010 0.01696 D17 -3.12374 -0.00000 0.00005 -0.00010 -0.00005 -3.12379 D18 3.00656 0.00000 0.00005 0.00011 0.00017 3.00672 D19 -0.13423 0.00000 0.00018 0.00003 0.00021 -0.13402 D20 1.73570 0.00001 0.00037 -0.00000 0.00037 1.73607 D21 -0.37275 -0.00000 0.00029 0.00010 0.00039 -0.37236 D22 -2.46179 0.00000 0.00025 0.00017 0.00043 -2.46136 D23 -1.23945 0.00001 0.00022 -0.00012 0.00010 -1.23935 D24 2.93530 -0.00000 0.00014 -0.00003 0.00012 2.93541 D25 0.84625 0.00000 0.00010 0.00005 0.00015 0.84641 D26 0.01275 -0.00002 -0.00030 -0.00018 -0.00047 0.01228 D27 -3.07712 -0.00001 -0.00015 -0.00027 -0.00041 -3.07753 D28 -0.01398 0.00000 -0.00010 0.00010 -0.00000 -0.01399 D29 -3.13914 0.00001 0.00007 0.00008 0.00015 -3.13899 D30 1.20814 -0.00000 -0.00082 0.00009 -0.00073 1.20741 D31 -0.87992 -0.00001 -0.00090 0.00010 -0.00080 -0.88072 D32 -2.94321 -0.00001 -0.00112 0.00030 -0.00082 -2.94404 D33 -2.99479 0.00000 -0.00067 -0.00012 -0.00079 -2.99558 D34 1.20034 -0.00001 -0.00075 -0.00011 -0.00086 1.19948 D35 -0.86295 -0.00001 -0.00098 0.00009 -0.00089 -0.86384 D36 -0.89584 -0.00000 -0.00065 -0.00017 -0.00082 -0.89666 D37 -2.98390 -0.00001 -0.00074 -0.00016 -0.00089 -2.98480 D38 1.23599 -0.00001 -0.00096 0.00004 -0.00092 1.23507 D39 -0.08896 -0.00001 -0.00012 -0.00003 -0.00016 -0.08911 D40 -3.11689 -0.00001 0.00003 -0.00029 -0.00026 -3.11716 D41 1.92344 -0.00001 -0.00008 0.00000 -0.00008 1.92336 D42 -1.10450 -0.00001 0.00008 -0.00026 -0.00018 -1.10469 D43 -2.23858 0.00001 0.00017 -0.00020 -0.00003 -2.23861 D44 1.01667 0.00001 0.00032 -0.00046 -0.00014 1.01653 D45 0.12915 -0.00001 -0.00031 -0.00015 -0.00046 0.12869 D46 -3.00651 -0.00001 -0.00021 -0.00016 -0.00038 -3.00688 D47 -1.92623 0.00000 -0.00017 -0.00027 -0.00044 -1.92667 D48 1.22130 0.00000 -0.00007 -0.00028 -0.00036 1.22094 D49 2.27148 -0.00001 -0.00038 -0.00012 -0.00050 2.27098 D50 -0.86418 -0.00001 -0.00028 -0.00013 -0.00042 -0.86460 D51 -3.05776 -0.00000 0.00013 -0.00029 -0.00017 -3.05793 D52 0.00548 -0.00000 -0.00022 0.00016 -0.00006 0.00542 D53 -0.02711 -0.00000 -0.00002 -0.00004 -0.00006 -0.02717 D54 3.03614 0.00000 -0.00037 0.00041 0.00004 3.03618 D55 0.02729 0.00000 -0.00007 0.00027 0.00020 0.02750 D56 3.10897 0.00000 -0.00008 0.00025 0.00017 3.10914 D57 -3.00122 0.00000 0.00008 0.00001 0.00009 -3.00113 D58 0.08045 0.00000 0.00007 -0.00001 0.00006 0.08051 D59 3.13984 -0.00000 -0.00013 0.00016 0.00004 3.13987 D60 -0.06120 0.00000 -0.00002 0.00006 0.00003 -0.06116 D61 0.07386 -0.00000 0.00021 -0.00027 -0.00007 0.07380 D62 -3.12717 -0.00000 0.00031 -0.00038 -0.00007 -3.12724 D63 -3.10671 0.00000 0.00011 -0.00011 0.00000 -3.10671 D64 0.09796 0.00000 0.00011 -0.00012 -0.00002 0.09794 D65 0.09503 0.00000 0.00001 0.00000 0.00001 0.09504 D66 -2.98348 -0.00000 0.00000 -0.00001 -0.00001 -2.98349 D67 -0.04104 -0.00000 0.00004 -0.00006 -0.00002 -0.04106 D68 3.03446 -0.00000 0.00005 -0.00005 -0.00000 3.03445 D69 3.03402 0.00000 -0.00009 0.00004 -0.00005 3.03397 D70 -0.04613 0.00000 -0.00008 0.00007 -0.00001 -0.04614 D71 0.07504 0.00000 0.00008 -0.00014 -0.00006 0.07498 D72 -3.12537 -0.00001 -0.00009 -0.00004 -0.00013 -3.12550 D73 -3.07237 -0.00000 -0.00002 -0.00013 -0.00015 -3.07252 D74 0.01040 -0.00001 -0.00018 -0.00003 -0.00021 0.01018 D75 0.00884 0.00002 0.00047 0.00003 0.00050 0.00934 D76 3.13296 0.00001 0.00029 0.00005 0.00034 3.13330 D77 -3.11106 0.00000 0.00015 -0.00010 0.00006 -3.11100 D78 0.01307 -0.00000 -0.00002 -0.00008 -0.00010 0.01296 D79 -2.97235 -0.00000 -0.00007 0.00020 0.00013 -2.97222 D80 0.16732 -0.00000 -0.00001 0.00012 0.00010 0.16742 D81 0.18754 0.00000 0.00011 0.00019 0.00030 0.18785 D82 -2.95598 0.00000 0.00017 0.00011 0.00028 -2.95570 D83 -3.13676 -0.00000 0.00004 -0.00006 -0.00002 -3.13678 D84 0.01953 0.00000 0.00006 -0.00006 -0.00000 0.01952 D85 0.00676 0.00000 -0.00001 0.00002 0.00001 0.00677 D86 -3.12014 0.00000 0.00001 0.00002 0.00002 -3.12011 D87 3.13713 -0.00000 -0.00004 0.00005 0.00001 3.13714 D88 -0.00280 0.00000 -0.00006 0.00008 0.00002 -0.00278 D89 -0.00634 -0.00000 0.00001 -0.00003 -0.00002 -0.00636 D90 3.13691 -0.00000 -0.00000 -0.00000 -0.00001 3.13691 D91 -0.00239 0.00000 0.00001 -0.00000 0.00001 -0.00238 D92 -3.13887 0.00000 -0.00000 0.00001 0.00000 -3.13887 D93 3.12477 0.00000 -0.00000 0.00000 -0.00000 3.12477 D94 -0.01171 -0.00000 -0.00002 0.00001 -0.00001 -0.01172 D95 -0.00248 -0.00000 -0.00002 -0.00001 -0.00002 -0.00251 D96 3.14154 -0.00000 -0.00004 0.00001 -0.00003 3.14150 D97 3.13403 -0.00000 0.00000 -0.00002 -0.00001 3.13402 D98 -0.00513 -0.00000 -0.00002 -0.00000 -0.00002 -0.00516 D99 0.00290 0.00000 0.00002 -0.00000 0.00001 0.00291 D100 -3.14035 0.00000 -0.00000 0.00002 0.00001 -3.14034 D101 -3.14113 0.00000 0.00004 -0.00002 0.00002 -3.14110 D102 -0.00119 0.00000 0.00002 0.00000 0.00002 -0.00117 D103 0.00156 0.00000 -0.00001 0.00002 0.00001 0.00157 D104 3.14146 -0.00000 0.00000 -0.00001 -0.00001 3.14145 D105 -3.13837 0.00000 0.00000 0.00000 0.00001 -3.13836 D106 0.00154 -0.00000 0.00002 -0.00003 -0.00001 0.00153 Item Value Threshold Converged? Maximum Force 0.000088 0.000002 NO RMS Force 0.000016 0.000001 NO Maximum Displacement 0.004444 0.000006 NO RMS Displacement 0.000912 0.000004 NO Predicted change in Energy=-1.522146D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.189613 5.322474 7.766878 2 9 0 -0.087050 7.408310 1.297598 3 9 0 3.016389 10.138380 4.854920 4 8 0 2.702306 5.902498 5.079258 5 1 0 1.750011 5.740970 5.041391 6 7 0 4.802095 6.206993 1.525395 7 7 0 4.796855 8.213516 2.573813 8 7 0 4.681565 7.207164 3.468471 9 7 0 1.886890 7.704178 8.784680 10 7 0 -0.103533 9.175119 15.970526 11 6 0 4.869395 7.561427 1.428468 12 6 0 4.674116 6.022929 2.824806 13 6 0 4.420325 7.485257 4.854609 14 6 0 2.919174 7.294956 5.178981 15 6 0 2.065536 8.088935 4.132471 16 6 0 1.309935 7.388299 3.188717 17 6 0 0.635083 8.094646 2.201147 18 6 0 0.636330 9.494905 2.173676 19 6 0 1.423522 10.149986 3.091818 20 6 0 2.146626 9.478658 4.035143 21 6 0 2.564724 7.822272 6.508496 22 6 0 2.205247 7.097990 7.633767 23 6 0 1.756911 5.482439 9.397826 24 6 0 1.646032 6.824725 9.770661 25 6 0 1.277439 7.307453 11.109083 26 6 0 1.213746 6.442643 12.210590 27 6 0 0.858138 6.918984 13.463268 28 6 0 0.562204 8.278994 13.630486 29 6 0 0.628479 9.153863 12.536715 30 6 0 0.984553 8.667209 11.288728 31 6 0 0.194960 8.773922 14.920886 32 1 0 4.982490 8.082665 0.487984 33 1 0 4.574092 5.080775 3.342536 34 1 0 1.289310 6.305493 3.157663 35 1 0 -0.023306 10.008753 1.475448 36 1 0 2.576541 8.899057 6.637027 37 1 0 1.584591 4.606432 10.008936 38 1 0 1.455200 5.390176 12.101088 39 1 0 0.811964 6.248216 14.314887 40 1 0 0.399343 10.205767 12.672958 41 1 0 1.039424 9.333388 10.434420 42 1 0 4.722861 8.512176 5.048467 43 1 0 4.994874 6.803007 5.486311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.168368 0.000000 3 F 5.688234 5.453362 0.000000 4 O 2.796888 4.934464 4.253431 0.000000 5 H 2.792252 4.491192 4.579923 0.966639 0.000000 6 N 6.823749 5.039722 5.452549 4.139055 4.679169 7 N 6.490282 5.111713 3.475429 4.000649 4.635265 8 N 5.313961 5.243362 3.645144 2.866052 3.635630 9 N 2.607695 7.748573 4.758585 4.200132 4.229082 10 N 9.348863 14.778928 11.585271 11.713347 11.604956 11 C 7.236683 4.960536 4.670641 4.558134 5.108603 12 C 5.575614 5.188483 4.879176 2.997514 3.680100 13 C 4.258523 5.742358 3.001682 2.346739 3.194996 14 C 3.334690 4.910740 2.863482 1.412769 1.949550 15 C 4.569203 3.624001 2.371978 2.466250 2.537445 16 C 5.099120 2.351233 3.640215 2.778570 2.517888 17 C 6.409279 1.344966 4.109742 4.166827 3.853548 18 C 7.148830 2.375851 3.642501 5.061230 4.853463 19 C 6.763723 3.608024 2.376107 4.860695 4.831857 20 C 5.585836 4.095095 1.365194 3.766680 3.891035 21 C 2.823690 5.861462 2.881436 2.397328 2.673569 22 C 1.780567 6.745218 4.198085 2.863876 2.961276 23 C 1.694936 8.527770 6.625863 4.440748 4.364105 24 C 2.562691 8.668157 6.084628 4.896476 4.852972 25 C 3.992810 9.906425 7.081854 6.353183 6.284432 26 C 4.685474 11.032587 8.426973 7.305029 7.223388 27 C 6.063871 12.212140 9.440669 8.644410 8.550507 28 C 6.765454 12.380620 9.300049 9.129691 9.034655 29 C 6.314113 11.396346 8.104404 8.395582 8.311772 30 C 5.004283 10.126986 6.905548 7.010836 6.941039 31 C 8.189686 13.694467 10.542575 10.554123 10.450905 32 H 8.270497 5.177882 5.211684 5.570652 6.055243 33 H 5.031795 5.596913 5.503918 2.682352 3.361160 34 H 4.798097 2.563282 4.533708 2.418986 2.019743 35 H 8.151093 2.607297 4.547239 6.105550 5.837343 36 H 3.770706 6.150329 2.214790 3.379619 3.633554 37 H 2.430142 9.302275 7.695218 5.218314 5.098141 38 H 4.396512 11.098054 8.802824 7.150094 7.074553 39 H 6.755097 13.099766 10.463453 9.433438 9.334611 40 H 7.149911 11.724383 8.244707 9.026962 8.944245 41 H 4.952388 9.405126 5.973879 6.573732 6.518831 42 H 4.897071 6.198612 2.365174 3.300608 4.064169 43 H 3.906719 6.613445 3.929093 2.496492 3.443110 6 7 8 9 10 6 N 0.000000 7 N 2.263923 0.000000 8 N 2.188702 1.351462 0.000000 9 N 7.964748 6.877659 6.026550 0.000000 10 N 15.541454 14.297217 13.530387 7.600120 0.000000 11 C 1.359565 1.319961 2.079037 7.939117 15.453332 12 C 1.318608 2.208333 1.347878 6.790827 14.337789 13 C 3.586555 2.423668 1.437692 4.680992 12.119593 14 C 4.251793 3.340110 2.457553 3.772817 11.363504 15 C 4.222240 3.147227 2.839370 4.671510 12.084047 16 C 4.044417 3.635616 3.388062 5.634489 12.983269 17 C 4.624269 4.180114 4.332176 6.712853 13.831442 18 C 5.346423 4.371732 4.824332 6.962470 13.820374 19 C 5.423618 3.923980 4.406462 6.213321 13.005513 20 C 4.904503 3.280211 3.450611 5.076845 12.149433 21 C 5.696161 4.540618 3.755146 2.377903 9.923699 22 C 6.696992 5.793442 4.847036 1.339185 8.896431 23 C 8.471912 7.954067 6.832680 2.308455 7.765148 24 C 8.850240 7.978161 7.005592 1.342985 6.857380 25 C 10.270409 9.276749 8.365230 2.435502 5.387847 26 C 11.274093 10.432743 9.435830 3.712337 4.831022 27 C 12.592639 11.652019 10.705027 4.854281 3.507320 28 C 12.992424 11.840041 11.017463 5.056386 2.592689 29 C 12.138875 10.840619 10.121768 4.214611 3.511033 30 C 10.767960 9.523089 8.772459 2.830529 4.833336 31 C 14.396319 13.188696 12.399281 6.454456 1.162670 32 H 2.151026 2.098158 3.120956 8.863474 16.333101 33 H 2.149966 3.233361 2.132825 6.612128 14.075154 34 H 3.874746 4.035381 3.523777 5.828958 13.203948 35 H 6.143320 5.259586 5.827251 7.898404 14.519252 36 H 6.191049 4.680755 4.163337 2.552601 9.714588 37 H 9.213284 8.866270 7.689781 3.344581 7.698261 38 H 11.122688 10.483648 9.393239 4.066881 5.632761 39 H 13.397535 12.553668 11.555869 5.818803 3.485116 40 H 12.634974 11.193744 10.585443 4.856896 3.491286 41 H 10.163797 8.784165 8.143124 2.468636 5.655075 42 H 4.210960 2.493709 2.049670 4.759715 11.959304 43 H 4.010143 3.242127 2.081629 4.620705 11.897035 11 12 13 14 15 11 C 0.000000 12 C 2.086833 0.000000 13 C 3.456285 2.514540 0.000000 14 C 4.235648 3.200002 1.547542 0.000000 15 C 3.930842 3.575340 2.535930 1.566615 0.000000 16 C 3.974696 3.648888 3.529749 2.561155 1.397318 17 C 4.337136 4.582003 4.662646 3.837195 2.403381 18 C 4.713015 5.364914 5.054177 4.368410 2.802902 19 C 4.619676 5.260252 4.380529 3.839846 2.396470 20 C 4.228948 4.449178 3.132870 2.583360 1.395485 21 C 5.584463 4.610503 2.508421 1.473536 2.442497 22 C 6.768914 5.511549 3.574950 2.564072 3.641506 23 C 8.804567 7.211574 5.634347 4.736531 5.883284 24 C 8.973571 7.619519 5.683359 4.788062 5.793392 25 C 10.328647 9.045256 7.001985 6.153175 7.064342 26 C 11.439824 10.012155 8.091949 7.285496 8.288053 27 C 12.701942 11.337613 9.333748 8.545095 9.481053 28 C 12.959785 11.779659 9.619310 8.829019 9.618129 29 C 11.996432 10.976844 8.727949 7.927110 8.592469 30 C 10.655490 9.604325 7.389143 6.553995 7.260505 31 C 14.330591 13.188857 10.992921 10.223180 10.970787 32 H 1.081199 3.130231 4.443010 5.184902 4.668077 33 H 3.147141 1.079677 2.844564 3.318716 3.995732 34 H 4.169471 3.412850 3.751629 2.778708 2.175648 35 H 5.470845 6.306611 6.126387 5.453351 3.886996 36 H 5.845983 5.215838 2.928376 2.194638 2.681459 37 H 9.651236 7.947537 6.549512 5.686628 6.847771 38 H 11.413846 9.839268 8.105109 7.327140 8.435322 39 H 13.573763 12.123899 10.200363 9.434023 10.423112 40 H 12.385978 11.521975 9.203046 8.425085 8.955283 41 H 9.945637 9.059600 6.780883 5.942080 6.505085 42 H 3.745636 3.338172 1.087967 2.179896 2.842456 43 H 4.130016 2.791955 1.092986 2.155225 3.473832 16 17 18 19 20 16 C 0.000000 17 C 1.389116 0.000000 18 C 2.433483 1.400529 0.000000 19 C 2.765719 2.374733 1.375423 0.000000 20 C 2.405429 2.750235 2.397148 1.365072 0.000000 21 C 3.575439 4.727680 5.030613 4.288855 3.005977 22 C 4.543603 5.742133 6.165979 5.527664 4.315219 23 C 6.510386 7.737849 8.339300 7.852571 6.699255 24 C 6.614572 7.741593 8.115636 7.464168 6.339568 25 C 7.920845 8.965691 9.221576 8.507518 7.450520 26 C 9.071808 10.161343 10.506633 9.845831 8.770723 27 C 10.295183 11.325516 11.581859 10.877776 9.854019 28 C 10.506330 11.431058 11.521390 10.738063 9.798990 29 C 9.537645 10.389704 10.368652 9.530500 8.642164 30 C 8.206806 9.112304 9.159177 8.341502 7.390762 31 C 11.866209 12.745465 12.775210 11.972041 11.081745 32 H 4.611265 4.672795 4.870840 4.870320 4.751132 33 H 4.000382 5.089398 6.029655 5.973763 5.070865 34 H 1.083448 2.131666 3.401023 3.847398 3.402049 35 H 3.402881 2.150331 1.089350 2.173916 3.397300 36 H 3.972093 4.908499 4.903158 3.932274 2.700104 37 H 7.370862 8.604113 9.283731 8.865859 7.729209 38 H 9.134766 10.295415 10.773711 10.189393 9.069357 39 H 11.195509 12.254929 12.569043 11.897692 10.857726 40 H 9.935699 10.685093 10.525987 9.635885 8.842711 41 H 7.507114 8.335752 8.272150 7.397849 6.495980 42 H 4.045966 4.999149 5.092143 4.170915 2.932218 43 H 4.381812 5.609670 6.100554 5.448891 4.168634 21 22 23 24 25 21 C 0.000000 22 C 1.385656 0.000000 23 C 3.804682 2.433703 0.000000 24 C 3.532820 2.225694 1.397509 0.000000 25 C 4.804950 3.603127 2.547345 1.469782 0.000000 26 C 6.020165 4.728621 3.021367 2.507211 1.401880 27 C 7.217841 5.985803 4.404461 3.776905 2.422583 28 C 7.412248 6.328902 5.211857 4.264719 2.795161 29 C 6.470054 5.545423 4.960377 3.756508 2.422501 30 C 5.105044 4.160683 3.783492 2.477262 1.402495 31 C 8.791458 7.742875 6.616476 5.694717 4.225179 32 H 6.493070 7.729481 9.826027 9.943966 11.275465 33 H 4.645069 5.300494 6.690618 7.275691 8.726125 34 H 3.892992 4.637079 6.311553 6.642936 8.014309 35 H 6.067139 7.166860 9.296277 9.040757 10.089395 36 H 1.084493 2.091696 4.468454 3.871481 4.921398 37 H 4.853387 3.497785 1.081915 2.231900 2.932606 38 H 6.198647 4.841090 2.721612 2.743217 2.166015 39 H 8.154113 6.877551 5.065257 4.655966 3.408200 40 H 6.954891 6.189751 5.905870 4.626986 3.408369 41 H 4.474695 3.768263 4.052052 2.664946 2.148543 42 H 2.695405 3.875833 6.073968 5.883323 7.074840 43 H 2.826551 3.532789 5.246737 5.437911 6.759390 26 27 28 29 30 26 C 0.000000 27 C 1.386565 0.000000 28 C 2.410974 1.401843 0.000000 29 C 2.792778 2.430211 1.402185 0.000000 30 C 2.418895 2.793009 2.411000 1.386035 0.000000 31 C 3.717324 2.450561 1.430019 2.452869 3.718524 32 H 12.422262 13.664642 13.867330 12.856003 11.531750 33 H 9.580656 10.936935 11.496336 10.802353 9.428110 34 H 9.054281 10.332850 10.681920 9.824283 8.472592 35 H 11.379398 12.410941 12.291454 11.113383 9.955701 36 H 6.241456 7.312398 7.304143 6.218215 4.922042 37 H 2.890757 4.219958 5.258195 5.289891 4.299748 38 H 1.085347 2.132902 3.388476 3.877960 3.408868 39 H 2.151115 1.085042 2.157508 3.411501 3.878009 40 H 3.877903 3.411455 2.157739 1.085158 2.150749 41 H 3.397289 3.877645 3.399165 2.149593 1.084734 42 H 8.239712 9.395916 9.540256 8.558598 7.275977 43 H 7.722869 8.986539 9.389073 8.619752 7.295613 31 32 33 34 35 31 C 0.000000 32 H 15.221923 0.000000 33 H 12.917984 4.162524 0.000000 34 H 12.069142 4.891329 3.510542 0.000000 35 H 13.503787 5.453705 6.993358 4.273985 0.000000 36 H 8.620320 6.653256 5.424312 4.526534 5.884940 37 H 6.589864 10.690109 7.321407 7.064980 10.226965 38 H 4.581398 12.432034 9.302443 8.991673 11.679960 39 H 2.669666 14.558219 11.658002 11.167578 13.404868 40 H 2.673038 13.190390 11.434633 10.322065 11.207215 41 H 4.599402 10.772357 8.992965 7.885543 9.047027 42 H 10.864394 4.588016 3.834950 4.498207 6.126362 43 H 10.767307 5.159549 2.781889 4.404693 7.179551 36 37 38 39 40 36 H 0.000000 37 H 5.548006 0.000000 38 H 6.589811 2.237878 0.000000 39 H 8.312053 4.672646 2.459856 0.000000 40 H 6.548293 6.313032 4.963042 4.304462 0.000000 41 H 4.119656 4.777276 4.301113 4.962665 2.486322 42 H 2.698128 7.050520 8.376393 10.309567 8.927145 43 H 3.400869 6.075287 7.634177 9.785105 9.183985 41 42 43 41 H 0.000000 42 H 6.576519 0.000000 43 H 6.821452 1.785205 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3405607 0.0578731 0.0550315 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2816.3461075471 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2816.3011851100 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 : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.99D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-15847.chk" B after Tr= 0.000066 -0.000071 0.000092 Rot= 1.000000 0.000000 -0.000006 -0.000007 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2654. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 3295 220. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2681. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3287 233. Error on total polarization charges = 0.00602 SCF Done: E(RAPFD) = -1753.57757933 A.U. after 8 cycles NFock= 8 Conv=0.55D-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 -0.000009324 0.000015751 -0.000001496 2 9 -0.000000882 -0.000004963 -0.000008343 3 9 -0.000013961 -0.000004056 -0.000011986 4 8 0.000006411 0.000015333 0.000013846 5 1 0.000000304 -0.000001209 -0.000003883 6 7 -0.000009957 0.000008278 -0.000010189 7 7 -0.000011644 -0.000005020 -0.000006930 8 7 0.000009094 -0.000007793 -0.000004840 9 7 0.000003671 0.000007542 0.000001718 10 7 -0.000014568 -0.000003312 -0.000003781 11 6 0.000014085 0.000012556 -0.000007301 12 6 -0.000003517 0.000001754 0.000026498 13 6 -0.000009392 -0.000003361 0.000002193 14 6 0.000000662 -0.000007686 0.000006767 15 6 -0.000008944 -0.000007514 -0.000002292 16 6 0.000006426 0.000004572 0.000003558 17 6 -0.000002788 0.000011840 0.000009708 18 6 0.000001016 -0.000009998 0.000004439 19 6 -0.000004990 0.000005977 -0.000005596 20 6 0.000017406 0.000006625 0.000013348 21 6 -0.000000625 -0.000015064 -0.000007826 22 6 0.000001827 -0.000011744 0.000001030 23 6 0.000008945 0.000003131 -0.000011721 24 6 -0.000009076 -0.000002325 0.000009721 25 6 -0.000000636 0.000005895 -0.000002126 26 6 0.000006300 0.000000069 -0.000009902 27 6 -0.000004862 0.000009277 0.000006341 28 6 -0.000009108 -0.000009447 -0.000012205 29 6 -0.000004288 0.000002064 0.000010058 30 6 0.000004942 -0.000015474 -0.000008023 31 6 0.000028747 0.000007369 0.000014053 32 1 -0.000000014 0.000002046 -0.000004685 33 1 0.000000400 -0.000002217 0.000005332 34 1 -0.000004320 -0.000001581 -0.000003848 35 1 -0.000002749 -0.000001506 0.000000364 36 1 0.000004045 0.000001278 0.000000294 37 1 0.000001269 -0.000004853 0.000001851 38 1 0.000002437 -0.000002587 -0.000001366 39 1 0.000000605 -0.000000557 0.000000817 40 1 -0.000000422 -0.000000726 0.000000704 41 1 0.000000325 0.000001600 -0.000002093 42 1 0.000004167 0.000000733 -0.000002887 43 1 0.000002982 -0.000000696 0.000000679 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028747 RMS 0.000007872 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000028304 RMS 0.000005281 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= -1.52D-07 DEPred=-1.52D-07 R= 9.96D-01 Trust test= 9.96D-01 RLast= 3.86D-03 DXMaxT set to 1.26D-01 ITU= 0 0 1 -1 1 0 1 -1 0 0 Eigenvalues --- 0.00431 0.00557 0.00921 0.01164 0.01211 Eigenvalues --- 0.01310 0.01512 0.01580 0.01690 0.01788 Eigenvalues --- 0.01808 0.01835 0.02020 0.02036 0.02063 Eigenvalues --- 0.02072 0.02114 0.02125 0.02133 0.02160 Eigenvalues --- 0.02166 0.02167 0.02186 0.02197 0.02199 Eigenvalues --- 0.02201 0.02211 0.02246 0.02290 0.02333 Eigenvalues --- 0.02435 0.02452 0.02504 0.02537 0.03238 Eigenvalues --- 0.03877 0.05332 0.05534 0.06329 0.07205 Eigenvalues --- 0.07918 0.08220 0.09222 0.12597 0.14018 Eigenvalues --- 0.15629 0.15882 0.15987 0.15999 0.16000 Eigenvalues --- 0.16000 0.16002 0.16008 0.16013 0.16168 Eigenvalues --- 0.16341 0.17110 0.20360 0.22030 0.22278 Eigenvalues --- 0.22934 0.23238 0.23321 0.23693 0.23697 Eigenvalues --- 0.23829 0.24051 0.24766 0.24924 0.24973 Eigenvalues --- 0.25005 0.25011 0.25476 0.25898 0.26195 Eigenvalues --- 0.27109 0.27733 0.28898 0.32388 0.34155 Eigenvalues --- 0.34373 0.34559 0.34860 0.35060 0.35160 Eigenvalues --- 0.35272 0.35307 0.35377 0.35500 0.35560 Eigenvalues --- 0.35742 0.35770 0.35892 0.35984 0.36437 Eigenvalues --- 0.40440 0.41020 0.41528 0.41931 0.42303 Eigenvalues --- 0.42870 0.43777 0.44347 0.45318 0.45461 Eigenvalues --- 0.45941 0.46516 0.46629 0.46706 0.47919 Eigenvalues --- 0.48591 0.49757 0.51242 0.51575 0.52269 Eigenvalues --- 0.53036 0.53922 0.54475 0.56157 0.56358 Eigenvalues --- 0.60063 0.67092 1.26146 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 RFO step: Lambda=-1.06730132D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.89701 0.20532 0.19426 -0.08712 -0.13333 RFO-DIIS coefs: -0.05653 -0.01960 Iteration 1 RMS(Cart)= 0.00056660 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36478 -0.00002 0.00011 -0.00014 -0.00003 3.36475 R2 3.20297 -0.00001 0.00008 -0.00012 -0.00004 3.20293 R3 2.54162 0.00001 -0.00011 0.00011 -0.00000 2.54162 R4 2.57984 -0.00002 0.00001 0.00000 0.00001 2.57985 R5 1.82668 0.00000 0.00005 -0.00008 -0.00003 1.82665 R6 2.66975 -0.00002 0.00020 -0.00017 0.00003 2.66978 R7 2.56921 0.00000 -0.00001 0.00001 0.00001 2.56921 R8 2.49181 0.00002 -0.00008 0.00011 0.00003 2.49184 R9 2.55389 0.00001 0.00002 -0.00001 0.00001 2.55390 R10 2.49437 -0.00000 -0.00001 0.00002 0.00000 2.49437 R11 2.54712 -0.00002 0.00005 -0.00007 -0.00002 2.54710 R12 2.71684 -0.00000 -0.00006 0.00007 0.00001 2.71686 R13 2.53069 0.00000 -0.00005 0.00007 0.00003 2.53072 R14 2.53787 0.00000 -0.00004 0.00004 -0.00000 2.53787 R15 2.19713 -0.00000 -0.00001 0.00001 0.00000 2.19713 R16 2.04317 0.00000 -0.00001 0.00001 0.00001 2.04318 R17 2.04029 0.00001 0.00000 -0.00000 0.00000 2.04030 R18 2.92443 -0.00000 -0.00004 0.00003 -0.00001 2.92442 R19 2.05596 0.00000 0.00002 -0.00003 -0.00001 2.05595 R20 2.06544 0.00000 -0.00001 0.00001 0.00000 2.06545 R21 2.96047 0.00001 -0.00005 -0.00001 -0.00006 2.96041 R22 2.78458 -0.00002 0.00007 -0.00011 -0.00004 2.78454 R23 2.64055 -0.00000 0.00001 -0.00001 0.00000 2.64055 R24 2.63708 0.00001 0.00007 -0.00005 0.00001 2.63710 R25 2.62505 -0.00000 0.00002 -0.00002 0.00000 2.62505 R26 2.04742 0.00000 0.00002 -0.00002 0.00001 2.04743 R27 2.64662 -0.00001 0.00006 -0.00007 -0.00000 2.64661 R28 2.59917 -0.00000 -0.00010 0.00011 0.00002 2.59919 R29 2.05857 0.00000 0.00001 -0.00001 -0.00000 2.05857 R30 2.57961 0.00001 -0.00008 0.00009 0.00000 2.57962 R31 2.61851 -0.00001 -0.00005 0.00002 -0.00003 2.61848 R32 2.04940 0.00000 -0.00001 0.00002 0.00001 2.04940 R33 2.64091 0.00000 -0.00003 0.00005 0.00002 2.64093 R34 2.04452 0.00000 -0.00001 0.00002 0.00001 2.04453 R35 2.77749 -0.00001 0.00002 -0.00003 -0.00001 2.77747 R36 2.64917 -0.00000 0.00000 -0.00001 -0.00001 2.64916 R37 2.65033 -0.00001 0.00005 -0.00007 -0.00001 2.65032 R38 2.62023 0.00001 -0.00005 0.00007 0.00002 2.62025 R39 2.05101 0.00000 0.00001 -0.00001 -0.00000 2.05101 R40 2.64910 -0.00001 0.00003 -0.00004 -0.00001 2.64909 R41 2.05043 0.00000 0.00001 -0.00001 -0.00000 2.05043 R42 2.64975 -0.00000 0.00001 -0.00001 0.00000 2.64975 R43 2.70235 0.00001 -0.00003 0.00004 0.00000 2.70235 R44 2.61923 0.00001 -0.00005 0.00006 0.00001 2.61924 R45 2.05065 -0.00000 0.00002 -0.00002 -0.00001 2.05065 R46 2.04985 0.00000 -0.00001 0.00001 0.00000 2.04985 A1 1.55086 0.00000 -0.00007 0.00007 -0.00000 1.55086 A2 1.89515 0.00000 -0.00010 0.00011 0.00001 1.89516 A3 1.78659 0.00001 0.00004 -0.00001 0.00002 1.78661 A4 1.78364 0.00001 -0.00002 0.00006 0.00003 1.78367 A5 1.91620 0.00000 0.00001 -0.00002 -0.00001 1.91619 A6 2.10566 0.00001 -0.00009 0.00012 0.00003 2.10568 A7 2.25152 -0.00001 0.00011 -0.00012 -0.00001 2.25151 A8 1.95754 -0.00001 -0.00004 0.00002 -0.00002 1.95752 A9 2.01261 -0.00001 0.00000 -0.00005 -0.00004 2.01256 A10 2.15013 0.00000 0.00001 0.00000 0.00002 2.15015 A11 2.12042 0.00001 -0.00002 0.00004 0.00002 2.12044 A12 1.92560 -0.00001 -0.00002 0.00002 -0.00001 1.92560 A13 2.21848 0.00001 -0.00002 0.00006 0.00003 2.21852 A14 2.13910 -0.00000 0.00005 -0.00008 -0.00003 2.13907 A15 1.93324 -0.00001 -0.00007 0.00005 -0.00002 1.93322 A16 1.87952 -0.00000 0.00010 -0.00014 -0.00004 1.87948 A17 1.91875 0.00000 -0.00005 0.00008 0.00003 1.91878 A18 1.92673 0.00001 -0.00002 0.00005 0.00003 1.92675 A19 1.88810 0.00000 0.00002 0.00000 0.00002 1.88813 A20 1.91774 -0.00000 0.00002 -0.00004 -0.00002 1.91772 A21 1.82897 -0.00000 -0.00000 -0.00001 -0.00001 1.82896 A22 1.94844 0.00000 0.00003 0.00001 0.00004 1.94848 A23 1.96003 -0.00001 -0.00025 0.00013 -0.00012 1.95990 A24 1.90310 0.00000 0.00003 0.00002 0.00005 1.90315 A25 1.95891 0.00001 0.00012 -0.00008 0.00003 1.95895 A26 1.86532 -0.00000 0.00008 -0.00007 0.00001 1.86533 A27 2.08484 -0.00000 0.00003 0.00001 0.00004 2.08488 A28 2.11723 0.00001 0.00000 0.00001 0.00001 2.11724 A29 2.07563 -0.00000 -0.00005 0.00001 -0.00004 2.07559 A30 2.08049 0.00000 0.00005 -0.00003 0.00002 2.08051 A31 2.13031 0.00000 0.00002 0.00003 0.00005 2.13036 A32 2.06981 -0.00001 -0.00010 0.00003 -0.00007 2.06974 A33 2.07027 -0.00000 0.00001 -0.00002 -0.00001 2.07026 A34 2.09151 -0.00000 0.00001 0.00001 0.00002 2.09154 A35 2.11987 0.00000 -0.00002 0.00001 -0.00001 2.11986 A36 2.05285 0.00000 -0.00009 0.00011 0.00002 2.05287 A37 2.07561 -0.00000 0.00007 -0.00010 -0.00003 2.07558 A38 2.15288 0.00000 0.00002 -0.00001 0.00001 2.15288 A39 2.12968 -0.00000 0.00017 -0.00021 -0.00004 2.12964 A40 2.06734 0.00001 0.00004 -0.00006 -0.00002 2.06732 A41 2.11156 -0.00001 0.00002 -0.00004 -0.00002 2.11154 A42 2.10270 -0.00000 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2.07298 A61 2.08886 0.00000 0.00001 -0.00001 -0.00000 2.08885 A62 2.10322 0.00000 -0.00001 0.00001 0.00000 2.10322 A63 2.09110 -0.00000 -0.00001 0.00000 -0.00000 2.09110 A64 2.09704 0.00000 -0.00002 0.00003 0.00000 2.09704 A65 2.09165 0.00000 0.00001 -0.00001 -0.00000 2.09165 A66 2.09449 -0.00000 0.00002 -0.00002 -0.00000 2.09449 A67 2.08912 -0.00000 0.00002 -0.00003 -0.00000 2.08912 A68 2.09082 -0.00000 -0.00001 0.00002 0.00000 2.09082 A69 2.10325 0.00000 -0.00001 0.00001 0.00000 2.10325 A70 2.10528 0.00000 -0.00001 0.00001 0.00000 2.10528 A71 2.07600 0.00000 -0.00001 0.00001 -0.00000 2.07599 A72 2.10191 -0.00000 0.00002 -0.00002 -0.00000 2.10191 A73 3.14047 0.00000 -0.00001 0.00001 0.00000 3.14048 A74 3.14155 -0.00003 -0.00005 -0.00082 -0.00087 3.14069 D1 -0.00593 -0.00000 0.00015 -0.00014 0.00001 -0.00593 D2 3.08128 0.00000 0.00005 0.00010 0.00016 3.08144 D3 -0.00179 0.00000 -0.00017 0.00018 0.00000 -0.00179 D4 3.12034 0.00000 -0.00012 0.00010 -0.00002 3.12032 D5 -2.88569 0.00000 0.00090 -0.00006 0.00084 -2.88485 D6 -0.82817 0.00000 0.00095 -0.00004 0.00091 -0.82726 D7 1.26649 -0.00000 0.00090 -0.00003 0.00087 1.26736 D8 0.00432 -0.00001 -0.00001 -0.00011 -0.00012 0.00420 D9 3.13747 -0.00000 -0.00000 0.00000 -0.00000 3.13747 D10 -0.01252 0.00000 0.00004 0.00004 0.00008 -0.01244 D11 3.12818 0.00000 -0.00008 0.00010 0.00002 3.12820 D12 -0.01302 -0.00000 0.00003 -0.00009 -0.00006 -0.01307 D13 -3.01757 -0.00000 -0.00012 0.00001 -0.00012 -3.01769 D14 0.00538 0.00001 -0.00001 0.00012 0.00011 0.00549 D15 -3.12792 0.00000 -0.00003 0.00002 -0.00001 -3.12793 D16 0.01696 0.00000 -0.00005 0.00003 -0.00001 0.01694 D17 -3.12379 0.00000 0.00006 -0.00002 0.00004 -3.12375 D18 3.00672 -0.00000 0.00011 -0.00005 0.00006 3.00678 D19 -0.13402 -0.00000 0.00022 -0.00011 0.00011 -0.13391 D20 1.73607 0.00000 0.00031 -0.00009 0.00022 1.73629 D21 -0.37236 -0.00000 0.00031 -0.00008 0.00023 -0.37213 D22 -2.46136 -0.00000 0.00026 -0.00000 0.00026 -2.46110 D23 -1.23935 0.00000 0.00013 0.00001 0.00015 -1.23920 D24 2.93541 0.00000 0.00013 0.00002 0.00015 2.93556 D25 0.84641 0.00000 0.00008 0.00010 0.00018 0.84659 D26 0.01228 0.00000 -0.00008 0.00006 -0.00001 0.01226 D27 -3.07753 -0.00000 0.00001 -0.00017 -0.00016 -3.07769 D28 -0.01399 0.00000 -0.00006 0.00008 0.00002 -0.01397 D29 -3.13899 -0.00000 0.00000 0.00002 0.00002 -3.13897 D30 1.20741 0.00000 -0.00024 0.00010 -0.00014 1.20727 D31 -0.88072 -0.00000 -0.00029 0.00008 -0.00021 -0.88093 D32 -2.94404 -0.00000 -0.00048 0.00020 -0.00028 -2.94432 D33 -2.99558 0.00000 -0.00017 -0.00002 -0.00019 -2.99577 D34 1.19948 -0.00000 -0.00022 -0.00003 -0.00026 1.19922 D35 -0.86384 -0.00000 -0.00041 0.00008 -0.00032 -0.86416 D36 -0.89666 0.00000 -0.00015 -0.00003 -0.00018 -0.89685 D37 -2.98480 0.00000 -0.00020 -0.00005 -0.00025 -2.98505 D38 1.23507 -0.00000 -0.00039 0.00007 -0.00032 1.23476 D39 -0.08911 -0.00000 -0.00009 -0.00000 -0.00009 -0.08920 D40 -3.11716 -0.00000 0.00008 -0.00025 -0.00017 -3.11733 D41 1.92336 -0.00000 -0.00006 0.00001 -0.00005 1.92331 D42 -1.10469 -0.00000 0.00011 -0.00024 -0.00013 -1.10481 D43 -2.23861 0.00000 0.00014 -0.00012 0.00003 -2.23858 D44 1.01653 0.00000 0.00031 -0.00036 -0.00005 1.01648 D45 0.12869 -0.00001 -0.00025 -0.00037 -0.00062 0.12806 D46 -3.00688 -0.00001 -0.00017 -0.00035 -0.00051 -3.00740 D47 -1.92667 -0.00000 -0.00016 -0.00040 -0.00056 -1.92722 D48 1.22094 -0.00000 -0.00008 -0.00037 -0.00045 1.22050 D49 2.27098 -0.00001 -0.00031 -0.00033 -0.00064 2.27033 D50 -0.86460 -0.00001 -0.00023 -0.00031 -0.00053 -0.86513 D51 -3.05793 -0.00000 0.00013 -0.00028 -0.00015 -3.05808 D52 0.00542 -0.00000 -0.00023 0.00011 -0.00011 0.00531 D53 -0.02717 -0.00000 -0.00003 -0.00005 -0.00007 -0.02724 D54 3.03618 -0.00000 -0.00039 0.00035 -0.00003 3.03615 D55 0.02750 0.00000 -0.00010 0.00023 0.00014 0.02763 D56 3.10914 0.00000 -0.00009 0.00028 0.00019 3.10933 D57 -3.00113 -0.00000 0.00007 -0.00001 0.00006 -3.00108 D58 0.08051 0.00000 0.00007 0.00003 0.00010 0.08061 D59 3.13987 -0.00000 -0.00011 0.00007 -0.00003 3.13984 D60 -0.06116 -0.00000 -0.00001 0.00001 -0.00000 -0.06116 D61 0.07380 -0.00000 0.00024 -0.00031 -0.00007 0.07373 D62 -3.12724 -0.00000 0.00033 -0.00037 -0.00004 -3.12728 D63 -3.10671 0.00000 0.00010 -0.00002 0.00008 -3.10663 D64 0.09794 0.00000 0.00010 -0.00003 0.00007 0.09801 D65 0.09504 0.00000 0.00000 0.00005 0.00005 0.09509 D66 -2.98349 0.00000 0.00000 0.00004 0.00004 -2.98345 D67 -0.04106 -0.00000 0.00005 -0.00007 -0.00002 -0.04108 D68 3.03445 0.00000 0.00005 -0.00006 -0.00001 3.03444 D69 3.03397 0.00000 -0.00008 0.00007 -0.00001 3.03396 D70 -0.04614 -0.00000 -0.00008 0.00003 -0.00006 -0.04620 D71 0.07498 -0.00001 0.00005 -0.00025 -0.00020 0.07478 D72 -3.12550 -0.00000 -0.00005 0.00001 -0.00004 -3.12554 D73 -3.07252 -0.00001 -0.00004 -0.00028 -0.00031 -3.07283 D74 0.01018 -0.00000 -0.00013 -0.00002 -0.00015 0.01003 D75 0.00934 -0.00000 0.00018 -0.00019 -0.00001 0.00933 D76 3.13330 -0.00000 0.00011 -0.00012 -0.00001 3.13329 D77 -3.11100 -0.00000 0.00012 -0.00010 0.00001 -3.11098 D78 0.01296 0.00000 0.00005 -0.00004 0.00002 0.01298 D79 -2.97222 0.00000 0.00000 0.00024 0.00024 -2.97197 D80 0.16742 0.00000 0.00005 0.00018 0.00023 0.16765 D81 0.18785 0.00000 0.00007 0.00017 0.00024 0.18808 D82 -2.95570 0.00000 0.00011 0.00011 0.00022 -2.95548 D83 -3.13678 0.00000 0.00004 -0.00004 0.00000 -3.13677 D84 0.01952 0.00000 0.00006 -0.00005 0.00001 0.01953 D85 0.00677 0.00000 -0.00001 0.00002 0.00001 0.00679 D86 -3.12011 0.00000 0.00002 0.00001 0.00002 -3.12009 D87 3.13714 -0.00000 -0.00003 0.00003 -0.00000 3.13714 D88 -0.00278 -0.00000 -0.00005 0.00006 0.00001 -0.00277 D89 -0.00636 -0.00000 0.00001 -0.00002 -0.00001 -0.00638 D90 3.13691 -0.00000 -0.00001 0.00000 -0.00001 3.13690 D91 -0.00238 -0.00000 0.00001 -0.00003 -0.00002 -0.00240 D92 -3.13887 0.00000 -0.00000 0.00001 0.00001 -3.13886 D93 3.12477 -0.00000 -0.00001 -0.00001 -0.00003 3.12474 D94 -0.01172 0.00000 -0.00003 0.00002 -0.00000 -0.01172 D95 -0.00251 0.00000 -0.00001 0.00003 0.00002 -0.00248 D96 3.14150 0.00000 -0.00003 0.00008 0.00005 3.14155 D97 3.13402 0.00000 0.00000 -0.00000 -0.00000 3.13401 D98 -0.00516 0.00000 -0.00002 0.00004 0.00002 -0.00513 D99 0.00291 -0.00000 0.00001 -0.00003 -0.00002 0.00289 D100 -3.14034 -0.00000 -0.00000 0.00000 -0.00000 -3.14034 D101 -3.14110 -0.00000 0.00003 -0.00008 -0.00005 -3.14115 D102 -0.00117 -0.00000 0.00001 -0.00004 -0.00003 -0.00119 D103 0.00157 0.00000 -0.00001 0.00003 0.00002 0.00158 D104 3.14145 0.00000 0.00000 0.00000 0.00001 3.14146 D105 -3.13836 -0.00000 0.00000 -0.00001 -0.00000 -3.13836 D106 0.00153 -0.00000 0.00002 -0.00003 -0.00001 0.00152 Item Value Threshold Converged? Maximum Force 0.000028 0.000002 NO RMS Force 0.000005 0.000001 NO Maximum Displacement 0.002549 0.000006 NO RMS Displacement 0.000567 0.000004 NO Predicted change in Energy=-4.783419D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.188913 5.322784 7.766436 2 9 0 -0.087395 7.407820 1.298255 3 9 0 3.016266 10.138676 4.854757 4 8 0 2.702939 5.902752 5.079597 5 1 0 1.750702 5.741126 5.041133 6 7 0 4.802174 6.206489 1.525533 7 7 0 4.797039 8.213302 2.573343 8 7 0 4.681781 7.207226 3.468324 9 7 0 1.887299 7.704436 8.784715 10 7 0 -0.103984 9.174672 15.970489 11 6 0 4.869580 7.560890 1.428180 12 6 0 4.674279 6.022808 2.825023 13 6 0 4.420698 7.485723 4.854418 14 6 0 2.919626 7.295276 5.179043 15 6 0 2.065681 8.088995 4.132633 16 6 0 1.310029 7.388189 3.189045 17 6 0 0.634740 8.094360 2.201648 18 6 0 0.635604 9.494617 2.174204 19 6 0 1.422890 10.149918 3.092123 20 6 0 2.146425 9.478741 4.035228 21 6 0 2.565292 7.822595 6.508566 22 6 0 2.205475 7.098302 7.633704 23 6 0 1.756105 5.482627 9.397348 24 6 0 1.645862 6.824897 9.770475 25 6 0 1.277346 7.307507 11.108953 26 6 0 1.213345 6.442537 12.210311 27 6 0 0.857809 6.918785 13.463057 28 6 0 0.562288 8.278854 13.630480 29 6 0 0.628871 9.153881 12.536853 30 6 0 0.984868 8.667317 11.288802 31 6 0 0.195181 8.773695 14.920955 32 1 0 4.982645 8.081845 0.487531 33 1 0 4.574231 5.080829 3.343067 34 1 0 1.289617 6.305376 3.157943 35 1 0 -0.024377 10.008279 1.476166 36 1 0 2.577401 8.899369 6.637195 37 1 0 1.583242 4.606576 10.008249 38 1 0 1.454505 5.390021 12.100649 39 1 0 0.811400 6.247898 14.314566 40 1 0 0.400053 10.205830 12.673258 41 1 0 1.039983 9.333617 10.434602 42 1 0 4.723105 8.512755 5.047861 43 1 0 4.995465 6.803804 5.486280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.167030 0.000000 3 F 5.688164 5.453347 0.000000 4 O 2.796372 4.934545 4.253443 0.000000 5 H 2.791831 4.490612 4.579829 0.966622 0.000000 6 N 6.823411 5.040113 5.453007 4.138890 4.678406 7 N 6.490427 5.111981 3.476071 4.000650 4.634847 8 N 5.314065 5.243518 3.645481 2.865950 3.635162 9 N 2.607705 7.748191 4.758641 4.199909 4.229379 10 N 9.348845 14.778243 11.585542 11.713062 11.605168 11 C 7.236615 4.961040 4.671315 4.558136 5.108069 12 C 5.575360 5.188720 4.879466 2.997282 3.679374 13 C 4.258993 5.742409 3.001764 2.346742 3.194896 14 C 3.334557 4.910739 2.863464 1.412786 1.949560 15 C 4.568549 3.624008 2.371975 2.466271 2.537138 16 C 5.098122 2.351226 3.640195 2.778652 2.517387 17 C 6.408116 1.344966 4.109730 4.166915 3.853018 18 C 7.147728 2.375866 3.642489 5.061291 4.852980 19 C 6.762930 3.608051 2.376100 4.860761 4.831516 20 C 5.585311 4.095080 1.365198 3.766710 3.890784 21 C 2.823642 5.861410 2.881440 2.397227 2.673842 22 C 1.780550 6.744699 4.198071 2.863612 2.961448 23 C 1.694917 8.526439 6.625853 4.440268 4.363882 24 C 2.562698 8.667322 6.084688 4.896131 4.853064 25 C 3.992806 9.905673 7.081972 6.352857 6.284589 26 C 4.685467 11.031620 8.427108 7.304611 7.223424 27 C 6.063872 12.211264 9.440841 8.644029 8.550611 28 C 6.765446 12.380006 9.300229 9.129395 9.034892 29 C 6.314104 11.395958 8.104572 8.395372 8.312113 30 C 5.004267 10.126554 6.905680 7.010622 6.941359 31 C 8.189682 13.693919 10.542772 10.553838 10.451172 32 H 8.270419 5.178503 5.212471 5.570689 6.054726 33 H 5.031350 5.597044 5.504024 2.681945 3.360318 34 H 4.797128 2.563197 4.533727 2.419161 2.019253 35 H 8.149847 2.607299 4.547240 6.105596 5.836821 36 H 3.770686 6.150620 2.214852 3.379584 3.633916 37 H 2.430126 9.300644 7.695204 5.217797 5.097792 38 H 4.396507 11.096877 8.802941 7.149591 7.074446 39 H 6.755100 13.098763 10.463632 9.433012 9.334649 40 H 7.149899 11.724212 8.244880 9.026819 8.944673 41 H 4.952365 9.404919 5.973984 6.573609 6.519250 42 H 4.897826 6.198494 2.365207 3.300635 4.064130 43 H 3.907591 6.613611 3.929048 2.496590 3.443244 6 7 8 9 10 6 N 0.000000 7 N 2.263896 0.000000 8 N 2.188700 1.351467 0.000000 9 N 7.964675 6.877985 6.026637 0.000000 10 N 15.541468 14.297825 13.530651 7.600142 0.000000 11 C 1.359568 1.319962 2.079071 7.939346 15.453783 12 C 1.318624 2.208320 1.347865 6.790659 14.337689 13 C 3.586563 2.423697 1.437700 4.681151 12.119915 14 C 4.251774 3.340229 2.457540 3.772794 11.363523 15 C 4.222463 3.147563 2.839507 4.671356 12.083914 16 C 4.044597 3.635814 3.388135 5.634250 12.982922 17 C 4.624792 4.180555 4.332438 6.712504 13.830899 18 C 5.347230 4.372485 4.824775 6.962064 13.819798 19 C 5.424426 3.924857 4.406964 6.213023 13.005182 20 C 4.905018 3.280884 3.450969 5.076705 12.149373 21 C 5.696144 4.540852 3.755167 2.377917 9.923766 22 C 6.696860 5.793677 4.847097 1.339201 8.896454 23 C 8.471598 7.954301 6.832799 2.308455 7.765134 24 C 8.850073 7.978490 7.005718 1.342983 6.857374 25 C 10.270277 9.277141 8.365372 2.435504 5.387848 26 C 11.273859 10.433103 9.435949 3.712319 4.831031 27 C 12.592452 11.652433 10.705169 4.854275 3.507319 28 C 12.992346 11.840511 11.017623 5.056387 2.592692 29 C 12.138894 10.841119 10.121945 4.214627 3.511034 30 C 10.767958 9.523550 8.772622 2.830543 4.833343 31 C 14.396258 13.189188 12.399442 6.454458 1.162671 32 H 2.151041 2.098175 3.120994 8.863795 16.333709 33 H 2.150000 3.233343 2.132797 6.611690 14.074695 34 H 3.874609 4.035337 3.523698 5.828821 13.203648 35 H 6.144236 5.260398 5.827736 7.897916 14.518492 36 H 6.191147 4.681066 4.163353 2.552636 9.714731 37 H 9.212910 8.866498 7.689924 3.344581 7.698217 38 H 11.122346 10.483941 9.393326 4.066847 5.632774 39 H 13.397289 12.554062 11.556000 5.818790 3.485113 40 H 12.635077 11.194282 10.585633 4.856917 3.491285 41 H 10.163882 8.784644 8.143295 2.468664 5.655084 42 H 4.210927 2.493668 2.049646 4.760174 11.960047 43 H 4.010195 3.242108 2.081656 4.620768 11.897228 11 12 13 14 15 11 C 0.000000 12 C 2.086866 0.000000 13 C 3.456335 2.514531 0.000000 14 C 4.235782 3.199905 1.547536 0.000000 15 C 3.931261 3.575438 2.535945 1.566584 0.000000 16 C 3.975032 3.648967 3.529765 2.561157 1.397318 17 C 4.337824 4.582336 4.662736 3.837202 2.403399 18 C 4.714065 5.365438 5.054319 4.368399 2.802916 19 C 4.620763 5.260790 4.380693 3.839848 2.396507 20 C 4.229707 4.449507 3.132971 2.583345 1.395493 21 C 5.584672 4.610374 2.508430 1.473516 2.442466 22 C 6.769046 5.511361 3.575156 2.564015 3.641224 23 C 8.804575 7.211310 5.634772 4.736409 5.882705 24 C 8.973736 7.619315 5.683663 4.788003 5.793052 25 C 10.328878 9.045060 7.002259 6.153135 7.064081 26 C 11.439979 10.011886 8.092250 7.285416 8.287713 27 C 12.702161 11.337371 9.334038 8.545041 9.480779 28 C 12.960107 11.779478 9.619545 8.829000 9.617969 29 C 11.996827 10.976729 8.728145 7.927127 8.592399 30 C 10.655845 9.604204 7.389343 6.554002 7.260397 31 C 14.330942 13.188679 10.993136 10.223168 10.970664 32 H 1.081202 3.130271 4.443067 5.185077 4.668565 33 H 3.147178 1.079678 2.844516 3.318479 3.995661 34 H 4.169476 3.412714 3.751655 2.778791 2.175682 35 H 5.472004 6.307199 6.126546 5.453332 3.887005 36 H 5.846320 5.215761 2.928214 2.194639 2.681677 37 H 9.651196 7.947261 6.550008 5.686498 6.847105 38 H 11.413896 9.838933 8.105438 7.327019 8.434884 39 H 13.573936 12.123617 10.200669 9.433949 10.422793 40 H 12.386451 11.521910 9.203197 8.425131 8.955310 41 H 9.946055 9.059539 6.781032 5.942120 6.505071 42 H 3.745610 3.338147 1.087964 2.179908 2.842378 43 H 4.130037 2.792025 1.092987 2.155237 3.473861 16 17 18 19 20 16 C 0.000000 17 C 1.389116 0.000000 18 C 2.433473 1.400527 0.000000 19 C 2.765733 2.374752 1.375432 0.000000 20 C 2.405408 2.750221 2.397131 1.365074 0.000000 21 C 3.575418 4.727624 5.030512 4.288776 3.005939 22 C 4.543220 5.741652 6.165465 5.527274 4.314975 23 C 6.509468 7.736711 8.338189 7.851783 6.698776 24 C 6.614023 7.740868 8.114885 7.463636 6.339283 25 C 7.920386 8.965052 9.220901 8.507058 7.450312 26 C 9.071210 10.160543 10.505828 9.845300 8.770471 27 C 10.294667 11.324799 11.581126 10.877307 9.853825 28 C 10.505996 11.430550 11.520838 10.737713 9.798882 29 C 9.537461 10.389374 10.368252 9.530240 8.642115 30 C 8.206580 9.111928 9.158728 8.341194 7.390667 31 C 11.865927 12.745017 12.774715 11.971738 11.081674 32 H 4.611664 4.673611 4.872120 4.871620 4.752011 33 H 4.000332 5.089578 6.029971 5.974077 5.070992 34 H 1.083452 2.131625 3.400990 3.847414 3.402057 35 H 3.402861 2.150313 1.089348 2.173927 3.397291 36 H 3.972359 4.908773 4.903384 3.932468 2.700305 37 H 7.369773 8.602749 9.282414 8.864939 7.728657 38 H 9.134015 10.294449 10.772772 10.188776 9.069035 39 H 11.194915 12.254118 12.568233 11.897181 10.857506 40 H 9.935666 10.684942 10.525751 9.635739 8.842740 41 H 7.507044 8.335557 8.271856 7.397632 6.495942 42 H 4.045853 4.999071 5.092113 4.170926 2.932206 43 H 4.381921 5.609836 6.100714 5.449014 4.168677 21 22 23 24 25 21 C 0.000000 22 C 1.385642 0.000000 23 C 3.804641 2.433676 0.000000 24 C 3.532818 2.225692 1.397521 0.000000 25 C 4.804964 3.603130 2.547349 1.469776 0.000000 26 C 6.020151 4.728602 3.021387 2.507204 1.401877 27 C 7.217847 5.985799 4.404484 3.776904 2.422586 28 C 7.412277 6.328908 5.211860 4.264711 2.795160 29 C 6.470108 5.545444 4.960368 3.756499 2.422502 30 C 5.105090 4.160700 3.783471 2.477245 1.402488 31 C 8.791490 7.742883 6.616483 5.694711 4.225180 32 H 6.493356 7.729672 9.826054 9.944199 11.275790 33 H 4.644729 5.300073 6.690112 7.275211 8.725625 34 H 3.893068 4.636806 6.310682 6.642469 8.013924 35 H 6.067013 7.166273 9.294985 9.039865 10.088569 36 H 1.084497 2.091698 4.468456 3.871517 4.921462 37 H 4.853347 3.497761 1.081918 2.231907 2.932602 38 H 6.198601 4.841051 2.721649 2.743210 2.166010 39 H 8.154106 6.877540 5.065288 4.655966 3.408201 40 H 6.954962 6.189780 5.905854 4.626975 3.408367 41 H 4.474763 3.768292 4.052017 2.664925 2.148536 42 H 2.695577 3.876303 6.074768 5.883993 7.075501 43 H 2.826436 3.533016 5.247419 5.438254 6.759628 26 27 28 29 30 26 C 0.000000 27 C 1.386575 0.000000 28 C 2.410978 1.401839 0.000000 29 C 2.792781 2.430210 1.402185 0.000000 30 C 2.418889 2.793008 2.411002 1.386041 0.000000 31 C 3.717330 2.450557 1.430021 2.452870 3.718529 32 H 12.422501 13.664965 13.867785 12.856546 11.532235 33 H 9.580074 10.936365 11.495822 10.801913 9.427679 34 H 9.053729 10.332382 10.681650 9.824181 8.472456 35 H 11.378415 12.410027 12.290745 11.112854 9.955128 36 H 6.241498 7.312462 7.304228 6.218321 4.922139 37 H 2.890788 4.219984 5.258187 5.289863 4.299708 38 H 1.085346 2.132914 3.388479 3.877962 3.408860 39 H 2.151124 1.085039 2.157502 3.411498 3.878006 40 H 3.877904 3.411450 2.157737 1.085155 2.150756 41 H 3.397284 3.877646 3.399169 2.149600 1.084735 42 H 8.240444 9.396637 9.540883 8.559136 7.276514 43 H 7.723182 8.986789 9.389186 8.619778 7.295671 31 32 33 34 35 31 C 0.000000 32 H 15.222424 0.000000 33 H 12.917462 4.162570 0.000000 34 H 12.068920 4.891360 3.510339 0.000000 35 H 13.503138 5.455164 6.993731 4.273925 0.000000 36 H 8.620409 6.653714 5.424008 4.526851 5.885163 37 H 6.589862 10.690065 7.320900 7.063910 10.225422 38 H 4.581405 12.432144 9.301803 8.990943 11.678828 39 H 2.669659 14.558487 11.657390 11.167016 13.403861 40 H 2.673037 13.191035 11.434241 10.322116 11.206874 41 H 4.599410 10.772916 8.992607 7.885577 9.046634 42 H 10.864998 4.587990 3.834919 4.498127 6.126350 43 H 10.767371 5.159559 2.781986 4.404872 7.179727 36 37 38 39 40 36 H 0.000000 37 H 5.548011 0.000000 38 H 6.589822 2.237968 0.000000 39 H 8.312105 4.672692 2.459871 0.000000 40 H 6.548415 6.312991 4.963040 4.304454 0.000000 41 H 4.119772 4.777219 4.301103 4.962664 2.486332 42 H 2.698055 7.051413 8.377174 10.310327 8.927595 43 H 3.400446 6.076123 7.634596 9.785400 9.183912 41 42 43 41 H 0.000000 42 H 6.576943 0.000000 43 H 6.821413 1.785191 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3405448 0.0578743 0.0550338 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2816.3502052078 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2816.3052852164 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 : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.99D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-15847.chk" B after Tr= -0.000018 -0.000056 0.000044 Rot= 1.000000 0.000001 -0.000001 -0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 604. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2311 24. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 604. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2502 1400. Error on total polarization charges = 0.00602 SCF Done: E(RAPFD) = -1753.57757935 A.U. after 8 cycles NFock= 8 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 -0.000003182 0.000010204 0.000008608 2 9 -0.000002481 -0.000003085 -0.000006758 3 9 -0.000011923 -0.000005488 -0.000010397 4 8 0.000017932 0.000028599 -0.000005211 5 1 -0.000015695 -0.000004250 -0.000004744 6 7 0.000003083 -0.000001287 -0.000004071 7 7 -0.000001204 0.000010089 0.000002954 8 7 0.000006461 0.000000848 -0.000012420 9 7 0.000001339 0.000002696 -0.000004908 10 7 0.000016856 0.000000974 -0.000001047 11 6 -0.000006654 -0.000001938 0.000012231 12 6 -0.000006207 0.000000483 0.000006271 13 6 -0.000009387 0.000002483 -0.000002699 14 6 0.000009479 -0.000030088 0.000012566 15 6 -0.000012213 0.000005752 -0.000012341 16 6 0.000000420 -0.000003951 0.000003876 17 6 0.000003255 0.000013054 0.000010789 18 6 0.000002903 -0.000010101 0.000003825 19 6 -0.000008918 0.000002578 -0.000009640 20 6 0.000019923 0.000004109 0.000016058 21 6 -0.000001418 -0.000001870 -0.000005180 22 6 -0.000002045 -0.000006968 0.000008874 23 6 0.000002825 0.000003369 -0.000000923 24 6 -0.000002441 -0.000007653 0.000002088 25 6 0.000001699 0.000004110 -0.000001469 26 6 0.000000187 0.000001435 -0.000001691 27 6 0.000001689 0.000004969 -0.000001801 28 6 0.000016477 -0.000001428 -0.000005806 29 6 0.000001458 -0.000001317 0.000005489 30 6 -0.000001700 -0.000006634 -0.000003218 31 6 -0.000031550 -0.000002597 0.000004456 32 1 -0.000000133 0.000000919 -0.000001676 33 1 0.000001702 -0.000003032 0.000000315 34 1 -0.000001281 -0.000001757 -0.000002364 35 1 -0.000003024 0.000000960 0.000000209 36 1 0.000004879 0.000000173 -0.000000496 37 1 0.000001100 -0.000002828 0.000001738 38 1 0.000002137 -0.000003685 -0.000001379 39 1 0.000001420 -0.000001680 0.000001773 40 1 -0.000000097 0.000001265 0.000000655 41 1 -0.000000088 0.000001400 -0.000001093 42 1 0.000001827 0.000004054 0.000001393 43 1 0.000002591 -0.000002883 -0.000002836 ------------------------------------------------------------------- Cartesian Forces: Max 0.000031550 RMS 0.000007721 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000028674 RMS 0.000004937 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= -2.09D-08 DEPred=-4.78D-08 R= 4.37D-01 Trust test= 4.37D-01 RLast= 2.54D-03 DXMaxT set to 1.26D-01 ITU= 0 0 0 1 -1 1 0 1 -1 0 0 Eigenvalues --- 0.00331 0.00552 0.00925 0.01165 0.01230 Eigenvalues --- 0.01321 0.01513 0.01581 0.01678 0.01792 Eigenvalues --- 0.01825 0.01837 0.02026 0.02059 0.02063 Eigenvalues --- 0.02097 0.02123 0.02132 0.02151 0.02165 Eigenvalues --- 0.02166 0.02171 0.02197 0.02199 0.02200 Eigenvalues --- 0.02211 0.02212 0.02285 0.02312 0.02405 Eigenvalues --- 0.02452 0.02486 0.02522 0.02580 0.03249 Eigenvalues --- 0.05115 0.05318 0.05559 0.06537 0.07299 Eigenvalues --- 0.08004 0.08225 0.09213 0.12622 0.14029 Eigenvalues --- 0.15641 0.15835 0.15985 0.15999 0.16000 Eigenvalues --- 0.16000 0.16003 0.16008 0.16024 0.16169 Eigenvalues --- 0.16321 0.17186 0.20380 0.22028 0.22297 Eigenvalues --- 0.22930 0.23251 0.23346 0.23692 0.23722 Eigenvalues --- 0.24009 0.24072 0.24762 0.24944 0.24975 Eigenvalues --- 0.25009 0.25038 0.25490 0.25898 0.26895 Eigenvalues --- 0.27096 0.27786 0.29687 0.33675 0.34224 Eigenvalues --- 0.34390 0.34565 0.34895 0.35086 0.35266 Eigenvalues --- 0.35303 0.35326 0.35388 0.35511 0.35697 Eigenvalues --- 0.35748 0.35906 0.36013 0.36382 0.36801 Eigenvalues --- 0.40509 0.41025 0.41554 0.42178 0.42308 Eigenvalues --- 0.43047 0.43980 0.44564 0.45311 0.45439 Eigenvalues --- 0.45939 0.46523 0.46590 0.46743 0.48339 Eigenvalues --- 0.48527 0.50120 0.51113 0.51568 0.52280 Eigenvalues --- 0.53786 0.54400 0.54483 0.56044 0.56496 Eigenvalues --- 0.60085 0.67170 1.26215 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 RFO step: Lambda=-3.73228242D-08. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 8 DidBck=F Rises=F RFO-DIIS coefs: 0.89170 0.41962 -0.18966 -0.15675 0.01716 RFO-DIIS coefs: 0.01794 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00032015 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36475 -0.00001 0.00001 -0.00004 -0.00003 3.36472 R2 3.20293 -0.00000 -0.00001 -0.00000 -0.00002 3.20291 R3 2.54162 0.00001 0.00000 0.00001 0.00001 2.54163 R4 2.57985 -0.00002 0.00001 -0.00005 -0.00003 2.57982 R5 1.82665 0.00002 -0.00003 0.00004 0.00001 1.82666 R6 2.66978 -0.00002 0.00002 -0.00005 -0.00003 2.66975 R7 2.56921 0.00000 -0.00000 0.00001 0.00001 2.56922 R8 2.49184 -0.00000 0.00001 -0.00001 0.00001 2.49185 R9 2.55390 -0.00000 0.00000 -0.00000 -0.00000 2.55390 R10 2.49437 -0.00000 0.00000 -0.00001 -0.00000 2.49436 R11 2.54710 -0.00000 -0.00001 -0.00000 -0.00001 2.54709 R12 2.71686 -0.00001 0.00002 -0.00002 -0.00001 2.71685 R13 2.53072 -0.00000 0.00002 -0.00002 -0.00000 2.53072 R14 2.53787 0.00000 0.00000 0.00000 0.00000 2.53787 R15 2.19713 -0.00000 0.00000 -0.00000 -0.00000 2.19713 R16 2.04318 0.00000 -0.00000 0.00001 0.00000 2.04318 R17 2.04030 0.00000 -0.00001 0.00002 0.00001 2.04030 R18 2.92442 -0.00000 -0.00001 -0.00000 -0.00001 2.92441 R19 2.05595 0.00000 -0.00001 0.00001 0.00001 2.05596 R20 2.06545 0.00000 -0.00000 0.00001 0.00000 2.06545 R21 2.96041 0.00001 -0.00005 0.00008 0.00003 2.96044 R22 2.78454 0.00000 -0.00001 -0.00001 -0.00002 2.78452 R23 2.64055 -0.00000 0.00000 -0.00000 -0.00000 2.64055 R24 2.63710 0.00000 -0.00001 0.00002 0.00001 2.63711 R25 2.62505 -0.00000 0.00000 -0.00000 -0.00000 2.62505 R26 2.04743 0.00000 0.00000 0.00000 0.00000 2.04743 R27 2.64661 -0.00001 0.00001 -0.00002 -0.00001 2.64660 R28 2.59919 -0.00001 0.00002 -0.00003 -0.00001 2.59918 R29 2.05857 0.00000 -0.00000 0.00001 0.00000 2.05857 R30 2.57962 0.00001 0.00000 0.00001 0.00001 2.57963 R31 2.61848 0.00001 0.00000 -0.00000 0.00000 2.61848 R32 2.04940 0.00000 0.00001 -0.00000 0.00000 2.04941 R33 2.64093 -0.00001 0.00001 -0.00001 -0.00000 2.64093 R34 2.04453 0.00000 -0.00000 0.00001 0.00001 2.04454 R35 2.77747 -0.00001 0.00000 -0.00002 -0.00002 2.77746 R36 2.64916 -0.00000 0.00000 -0.00001 -0.00001 2.64916 R37 2.65032 -0.00000 -0.00000 -0.00001 -0.00001 2.65031 R38 2.62025 -0.00000 0.00001 -0.00000 0.00001 2.62025 R39 2.05101 0.00000 -0.00001 0.00001 0.00001 2.05101 R40 2.64909 -0.00000 -0.00000 -0.00000 -0.00001 2.64908 R41 2.05043 0.00000 -0.00000 0.00001 0.00000 2.05043 R42 2.64975 -0.00000 0.00000 -0.00001 -0.00000 2.64974 R43 2.70235 0.00001 -0.00000 0.00002 0.00001 2.70236 R44 2.61924 0.00000 0.00000 0.00001 0.00001 2.61925 R45 2.05065 0.00000 -0.00001 0.00001 0.00000 2.05065 R46 2.04985 0.00000 -0.00000 0.00001 0.00001 2.04986 A1 1.55086 0.00000 0.00001 -0.00000 0.00001 1.55087 A2 1.89516 0.00000 0.00001 0.00001 0.00002 1.89518 A3 1.78661 -0.00000 -0.00000 -0.00000 -0.00000 1.78661 A4 1.78367 -0.00001 0.00002 -0.00005 -0.00003 1.78365 A5 1.91619 0.00001 -0.00002 0.00005 0.00003 1.91622 A6 2.10568 -0.00001 0.00001 -0.00002 -0.00001 2.10567 A7 2.25151 -0.00000 0.00002 -0.00005 -0.00003 2.25149 A8 1.95752 0.00000 0.00001 -0.00002 -0.00001 1.95751 A9 2.01256 0.00001 -0.00001 0.00003 0.00002 2.01258 A10 2.15015 -0.00000 0.00001 -0.00002 -0.00001 2.15014 A11 2.12044 -0.00000 0.00001 -0.00001 -0.00001 2.12044 A12 1.92560 -0.00000 0.00001 -0.00003 -0.00002 1.92558 A13 2.21852 0.00000 0.00001 0.00001 0.00001 2.21853 A14 2.13907 0.00000 -0.00002 0.00002 0.00000 2.13907 A15 1.93322 -0.00001 0.00001 -0.00004 -0.00003 1.93319 A16 1.87948 0.00000 -0.00004 0.00003 -0.00001 1.87947 A17 1.91878 -0.00000 0.00005 -0.00006 -0.00001 1.91877 A18 1.92675 0.00000 -0.00002 0.00005 0.00003 1.92678 A19 1.88813 0.00000 0.00002 0.00000 0.00002 1.88815 A20 1.91772 -0.00000 -0.00001 0.00001 -0.00000 1.91772 A21 1.82896 0.00000 0.00001 -0.00002 -0.00000 1.82896 A22 1.94848 -0.00001 0.00001 -0.00003 -0.00002 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-3.11731 D41 1.92331 0.00000 -0.00000 0.00004 0.00004 1.92335 D42 -1.10481 0.00000 -0.00004 0.00005 0.00001 -1.10480 D43 -2.23858 -0.00000 -0.00003 0.00008 0.00005 -2.23853 D44 1.01648 -0.00000 -0.00007 0.00009 0.00002 1.01650 D45 0.12806 0.00000 -0.00007 -0.00019 -0.00026 0.12780 D46 -3.00740 0.00000 -0.00005 -0.00019 -0.00024 -3.00764 D47 -1.92722 -0.00000 -0.00008 -0.00021 -0.00029 -1.92751 D48 1.22050 -0.00000 -0.00006 -0.00021 -0.00027 1.22023 D49 2.27033 -0.00000 -0.00006 -0.00023 -0.00029 2.27005 D50 -0.86513 -0.00000 -0.00004 -0.00023 -0.00027 -0.86540 D51 -3.05808 -0.00000 -0.00005 -0.00002 -0.00007 -3.05815 D52 0.00531 -0.00000 -0.00001 -0.00006 -0.00007 0.00523 D53 -0.02724 -0.00000 -0.00001 -0.00002 -0.00004 -0.02727 D54 3.03615 -0.00000 0.00002 -0.00006 -0.00004 3.03611 D55 0.02763 -0.00000 0.00007 -0.00003 0.00004 0.02767 D56 3.10933 0.00000 0.00006 0.00004 0.00010 3.10942 D57 -3.00108 0.00000 0.00003 -0.00002 0.00001 -3.00107 D58 0.08061 0.00000 0.00002 0.00005 0.00007 0.08068 D59 3.13984 -0.00000 0.00004 -0.00011 -0.00007 3.13977 D60 -0.06116 -0.00000 0.00000 -0.00002 -0.00002 -0.06118 D61 0.07373 -0.00000 0.00000 -0.00008 -0.00007 0.07365 D62 -3.12728 -0.00000 -0.00004 0.00002 -0.00002 -3.12730 D63 -3.10663 0.00000 -0.00003 0.00013 0.00010 -3.10653 D64 0.09801 0.00000 -0.00002 0.00011 0.00009 0.09811 D65 0.09509 0.00000 0.00001 0.00003 0.00004 0.09513 D66 -2.98345 0.00000 0.00003 0.00001 0.00004 -2.98341 D67 -0.04108 -0.00000 -0.00001 -0.00001 -0.00001 -0.04109 D68 3.03444 0.00000 -0.00002 0.00002 -0.00001 3.03443 D69 3.03396 0.00000 -0.00002 0.00004 0.00002 3.03398 D70 -0.04620 -0.00000 -0.00001 -0.00003 -0.00004 -0.04624 D71 0.07478 0.00000 -0.00003 -0.00000 -0.00003 0.07475 D72 -3.12554 0.00000 -0.00001 0.00005 0.00004 -3.12550 D73 -3.07283 0.00000 -0.00005 -0.00000 -0.00005 -3.07288 D74 0.01003 0.00000 -0.00003 0.00005 0.00002 0.01006 D75 0.00933 -0.00000 0.00002 -0.00009 -0.00007 0.00926 D76 3.13329 -0.00000 0.00001 -0.00005 -0.00004 3.13325 D77 -3.11098 -0.00000 0.00001 -0.00002 -0.00001 -3.11100 D78 0.01298 0.00000 0.00000 0.00001 0.00001 0.01299 D79 -2.97197 0.00000 0.00006 0.00011 0.00017 -2.97180 D80 0.16765 0.00000 0.00005 0.00013 0.00018 0.16783 D81 0.18808 0.00000 0.00007 0.00007 0.00014 0.18823 D82 -2.95548 0.00000 0.00005 0.00010 0.00015 -2.95533 D83 -3.13677 -0.00000 -0.00001 0.00001 0.00000 -3.13677 D84 0.01953 0.00000 -0.00000 0.00002 0.00001 0.01955 D85 0.00679 -0.00000 0.00001 -0.00001 -0.00000 0.00678 D86 -3.12009 -0.00000 0.00001 -0.00001 0.00000 -3.12009 D87 3.13714 0.00000 0.00001 -0.00001 0.00000 3.13714 D88 -0.00277 -0.00000 0.00001 -0.00002 -0.00000 -0.00277 D89 -0.00638 0.00000 -0.00001 0.00002 0.00001 -0.00637 D90 3.13690 0.00000 -0.00000 0.00001 0.00000 3.13691 D91 -0.00240 0.00000 0.00000 0.00000 0.00000 -0.00239 D92 -3.13886 -0.00000 0.00000 -0.00000 -0.00000 -3.13886 D93 3.12474 0.00000 -0.00000 0.00000 -0.00000 3.12474 D94 -0.01172 -0.00000 -0.00000 -0.00000 -0.00001 -0.01173 D95 -0.00248 -0.00000 -0.00001 0.00000 -0.00001 -0.00249 D96 3.14155 -0.00000 -0.00001 -0.00002 -0.00002 3.14153 D97 3.13401 -0.00000 -0.00001 0.00000 -0.00000 3.13401 D98 -0.00513 -0.00000 -0.00001 -0.00001 -0.00002 -0.00515 D99 0.00289 0.00000 0.00001 0.00000 0.00001 0.00290 D100 -3.14034 -0.00000 0.00001 -0.00001 -0.00000 -3.14034 D101 -3.14115 0.00000 0.00001 0.00002 0.00003 -3.14112 D102 -0.00119 0.00000 0.00001 0.00001 0.00002 -0.00118 D103 0.00158 -0.00000 0.00000 -0.00001 -0.00001 0.00157 D104 3.14146 -0.00000 -0.00000 -0.00000 -0.00001 3.14146 D105 -3.13836 0.00000 0.00000 -0.00000 0.00000 -3.13836 D106 0.00152 0.00000 -0.00000 0.00001 0.00001 0.00152 Item Value Threshold Converged? Maximum Force 0.000029 0.000002 NO RMS Force 0.000005 0.000001 NO Maximum Displacement 0.001357 0.000006 NO RMS Displacement 0.000320 0.000004 NO Predicted change in Energy=-1.813419D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.188560 5.322645 7.766434 2 9 0 -0.087466 7.407614 1.298584 3 9 0 3.016468 10.138530 4.854776 4 8 0 2.703265 5.902578 5.079618 5 1 0 1.751035 5.740931 5.040935 6 7 0 4.801897 6.207008 1.525210 7 7 0 4.796997 8.213628 2.573418 8 7 0 4.681873 7.207364 3.468204 9 7 0 1.887466 7.704344 8.784729 10 7 0 -0.103623 9.175037 15.970436 11 6 0 4.869346 7.561430 1.428124 12 6 0 4.674206 6.023070 2.824687 13 6 0 4.420962 7.485583 4.854382 14 6 0 2.919923 7.295089 5.179103 15 6 0 2.065870 8.088811 4.132760 16 6 0 1.310134 7.387999 3.189246 17 6 0 0.634684 8.094168 2.201960 18 6 0 0.635455 9.494419 2.174572 19 6 0 1.422844 10.149733 3.092386 20 6 0 2.146568 9.478567 4.035361 21 6 0 2.565641 7.822381 6.508639 22 6 0 2.205597 7.098145 7.633741 23 6 0 1.755736 5.482555 9.397326 24 6 0 1.645743 6.824843 9.770455 25 6 0 1.277233 7.307525 11.108899 26 6 0 1.213140 6.442590 12.210274 27 6 0 0.857604 6.918907 13.462998 28 6 0 0.562178 8.278999 13.630369 29 6 0 0.628858 9.153990 12.536723 30 6 0 0.984850 8.667357 11.288692 31 6 0 0.195043 8.773904 14.920819 32 1 0 4.982282 8.082564 0.487556 33 1 0 4.574213 5.080993 3.342574 34 1 0 1.289754 6.305185 3.158084 35 1 0 -0.024671 10.008063 1.476657 36 1 0 2.577974 8.899149 6.637311 37 1 0 1.582636 4.606527 10.008201 38 1 0 1.454233 5.390052 12.100644 39 1 0 0.811120 6.248049 14.314528 40 1 0 0.400110 10.205960 12.673091 41 1 0 1.040034 9.333628 10.434471 42 1 0 4.723427 8.512570 5.047994 43 1 0 4.995798 6.803516 5.486026 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.166622 0.000000 3 F 5.688228 5.453331 0.000000 4 O 2.796466 4.934524 4.253462 0.000000 5 H 2.791906 4.490335 4.579831 0.966627 0.000000 6 N 6.823819 5.039711 5.452581 4.138931 4.678173 7 N 6.490697 5.112029 3.475648 4.000713 4.634733 8 N 5.314467 5.243466 3.645255 2.866009 3.635068 9 N 2.607695 7.747953 4.758617 4.199968 4.229610 10 N 9.348833 14.777932 11.585386 11.713134 11.605466 11 C 7.236916 4.960890 4.670819 4.558191 5.107885 12 C 5.575831 5.188398 4.879177 2.997305 3.679169 13 C 4.259339 5.742448 3.001788 2.346725 3.194859 14 C 3.334623 4.910751 2.863506 1.412772 1.949563 15 C 4.568404 3.624009 2.371980 2.466257 2.537015 16 C 5.097840 2.351228 3.640191 2.778632 2.517137 17 C 6.407748 1.344970 4.109714 4.166894 3.852758 18 C 7.147360 2.375863 3.642471 5.061269 4.852755 19 C 6.762679 3.608044 2.376086 4.860750 4.831365 20 C 5.585190 4.095083 1.365181 3.766706 3.890700 21 C 2.823636 5.861372 2.881502 2.397224 2.673981 22 C 1.780533 6.744489 4.198107 2.863669 2.961639 23 C 1.694909 8.526011 6.625882 4.440364 4.364049 24 C 2.562684 8.666963 6.084678 4.896211 4.853279 25 C 3.992786 9.905286 7.081919 6.352926 6.284814 26 C 4.685450 11.031221 8.427058 7.304680 7.223648 27 C 6.063855 12.210854 9.440771 8.644099 8.550848 28 C 6.765419 12.379591 9.300131 9.129457 9.035129 29 C 6.314075 11.395557 8.104462 8.395431 8.312346 30 C 5.004230 10.126158 6.905585 7.010674 6.941576 31 C 8.189660 13.693497 10.542669 10.553906 10.451419 32 H 8.270677 5.178385 5.211913 5.570753 6.054540 33 H 5.031925 5.596633 5.503817 2.681934 3.360101 34 H 4.796887 2.563167 4.533745 2.419173 2.018983 35 H 8.149407 2.607296 4.547224 6.105569 5.836577 36 H 3.770669 6.150712 2.214898 3.379577 3.634087 37 H 2.430121 9.300149 7.695240 5.217901 5.097938 38 H 4.396493 11.096481 8.802910 7.149655 7.074652 39 H 6.755090 13.098353 10.463570 9.433087 9.334888 40 H 7.149868 11.723817 8.244751 9.026874 8.944903 41 H 4.952324 9.404532 5.973872 6.573651 6.519450 42 H 4.898070 6.198685 2.365330 3.300623 4.064129 43 H 3.908174 6.613560 3.929190 2.496510 3.443207 6 7 8 9 10 6 N 0.000000 7 N 2.263910 0.000000 8 N 2.188686 1.351467 0.000000 9 N 7.964706 6.877872 6.026702 0.000000 10 N 15.541489 14.297569 13.530650 7.600116 0.000000 11 C 1.359572 1.319960 2.079047 7.939249 15.453575 12 C 1.318628 2.208338 1.347860 6.790780 14.337826 13 C 3.586538 2.423685 1.437696 4.681248 12.119933 14 C 4.251669 3.340167 2.457507 3.772796 11.363489 15 C 4.222126 3.147409 2.839375 4.671237 12.083755 16 C 4.044276 3.635811 3.388077 5.634076 12.982720 17 C 4.624395 4.180562 4.332381 6.712248 13.830557 18 C 5.346774 4.372406 4.824686 6.961758 13.819338 19 C 5.423940 3.924632 4.406817 6.212774 13.004780 20 C 4.904562 3.280567 3.450767 5.076563 12.149135 21 C 5.696037 4.540704 3.755120 2.377906 9.923721 22 C 6.696944 5.793663 4.847223 1.339200 8.896429 23 C 8.471962 7.954480 6.833135 2.308457 7.765141 24 C 8.850260 7.978501 7.005910 1.342985 6.857365 25 C 10.270418 9.277079 8.365513 2.435491 5.387848 26 C 11.274098 10.433102 9.436142 3.712290 4.831039 27 C 12.592658 11.652385 10.705333 4.854249 3.507324 28 C 12.992431 11.840361 11.017708 5.056367 2.592698 29 C 12.138879 10.840901 10.121972 4.214621 3.511033 30 C 10.767950 9.523358 8.772662 2.830538 4.833346 31 C 14.396333 13.189019 12.399520 6.454445 1.162671 32 H 2.151040 2.098172 3.120974 8.863634 16.333386 33 H 2.150014 3.233362 2.132798 6.611931 14.075022 34 H 3.874412 4.035436 3.523716 5.828725 13.203557 35 H 6.143789 5.260358 5.827669 7.897550 14.517912 36 H 6.190883 4.680730 4.163143 2.552599 9.714643 37 H 9.213377 8.866752 7.690331 3.344589 7.698246 38 H 11.122683 10.484021 9.393577 4.066809 5.632789 39 H 13.397561 12.554058 11.556200 5.818762 3.485117 40 H 12.634975 11.193990 10.585604 4.856920 3.491280 41 H 10.163773 8.784380 8.143270 2.468675 5.655087 42 H 4.210912 2.493653 2.049640 4.760157 11.959892 43 H 4.010173 3.242102 2.081646 4.621110 11.897523 11 12 13 14 15 11 C 0.000000 12 C 2.086869 0.000000 13 C 3.456305 2.514505 0.000000 14 C 4.235686 3.199815 1.547531 0.000000 15 C 3.930988 3.575158 2.535958 1.566599 0.000000 16 C 3.974874 3.648687 3.529795 2.561169 1.397317 17 C 4.337626 4.582027 4.662791 3.837216 2.403396 18 C 4.713753 5.365112 5.054391 4.368415 2.802913 19 C 4.620331 5.260453 4.380758 3.839873 2.396510 20 C 4.229258 4.449173 3.132993 2.583369 1.395499 21 C 5.584514 4.610322 2.508429 1.473505 2.442449 22 C 6.769039 5.511517 3.575303 2.564039 3.641128 23 C 8.804798 7.211741 5.635059 4.736456 5.882551 24 C 8.973777 7.619588 5.683854 4.788025 5.792903 25 C 10.328850 9.045297 7.002408 6.153134 7.063912 26 C 11.440036 10.012203 8.092411 7.285412 8.287546 27 C 12.702170 11.337664 9.334180 8.545033 9.480608 28 C 12.959993 11.779676 9.619651 8.828983 9.617788 29 C 11.996624 10.976846 8.728231 7.927109 8.592218 30 C 10.655665 9.604321 7.389439 6.553984 7.260212 31 C 14.330808 13.188874 10.993240 10.223155 10.970486 32 H 1.081204 3.130273 4.443043 5.184984 4.668299 33 H 3.147187 1.079682 2.844486 3.318394 3.995391 34 H 4.169460 3.412515 3.751698 2.778827 2.175701 35 H 5.471726 6.306886 6.126630 5.453345 3.887001 36 H 5.845983 5.215565 2.928073 2.194609 2.681729 37 H 9.651510 7.947784 6.550337 5.686553 6.846943 38 H 11.414051 9.839324 8.105618 7.327014 8.434724 39 H 13.574004 12.123963 10.200824 9.433945 10.422629 40 H 12.386158 11.521958 9.203256 8.425110 8.955128 41 H 9.945783 9.059569 6.781101 5.942096 6.504880 42 H 3.745587 3.338132 1.087967 2.179926 2.842505 43 H 4.130011 2.791996 1.092989 2.155250 3.473872 16 17 18 19 20 16 C 0.000000 17 C 1.389115 0.000000 18 C 2.433467 1.400519 0.000000 19 C 2.765730 2.374743 1.375427 0.000000 20 C 2.405412 2.750221 2.397134 1.365080 0.000000 21 C 3.575382 4.727573 5.030454 4.288745 3.005940 22 C 4.543062 5.741435 6.165225 5.527097 4.314885 23 C 6.509188 7.736315 8.337761 7.851473 6.698621 24 C 6.613781 7.740513 8.114479 7.463323 6.339115 25 C 7.920130 8.964666 9.220443 8.506693 7.450107 26 C 9.070951 10.160151 10.505365 9.844936 8.770270 27 C 10.294407 11.324395 11.580638 10.876917 9.853610 28 C 10.505731 11.430134 11.520326 10.737294 9.798645 29 C 9.537201 10.388965 10.367744 9.529818 8.641872 30 C 8.206314 9.111524 9.158236 8.340786 7.390430 31 C 11.865664 12.744595 12.774190 11.971309 11.081435 32 H 4.611532 4.673428 4.871783 4.871132 4.751528 33 H 3.999999 5.089215 6.029624 5.973763 5.070706 34 H 1.083454 2.131607 3.400973 3.847412 3.402073 35 H 3.402852 2.150305 1.089350 2.173925 3.397295 36 H 3.972424 4.908840 4.903444 3.932528 2.700366 37 H 7.369464 8.602305 9.281939 8.864602 7.728493 38 H 9.133760 10.294068 10.772331 10.188437 9.068851 39 H 11.194659 12.253717 12.567748 11.896798 10.857298 40 H 9.935410 10.684534 10.525235 9.635302 8.842488 41 H 7.506777 8.335155 8.271364 7.397214 6.495693 42 H 4.046007 4.999279 5.092357 4.171157 2.932367 43 H 4.381887 5.609829 6.100760 5.449098 4.168744 21 22 23 24 25 21 C 0.000000 22 C 1.385642 0.000000 23 C 3.804634 2.433667 0.000000 24 C 3.532809 2.225686 1.397519 0.000000 25 C 4.804941 3.603112 2.547344 1.469766 0.000000 26 C 6.020110 4.728570 3.021383 2.507185 1.401873 27 C 7.217809 5.985770 4.404479 3.776888 2.422581 28 C 7.412247 6.328885 5.211846 4.264695 2.795153 29 C 6.470093 5.545434 4.960353 3.756491 2.422500 30 C 5.105075 4.160687 3.783450 2.477233 1.402482 31 C 8.791468 7.742868 6.616474 5.694701 4.225180 32 H 6.493173 7.729620 9.826222 9.944173 11.275681 33 H 4.644732 5.300317 6.690672 7.275617 8.726014 34 H 3.893070 4.636709 6.310468 6.642306 8.013757 35 H 6.066941 7.165990 9.294464 9.039373 10.088009 36 H 1.084499 2.091687 4.468431 3.871485 4.921411 37 H 4.853344 3.497756 1.081923 2.231912 2.932609 38 H 6.198546 4.841007 2.721652 2.743188 2.166008 39 H 8.154064 6.877509 5.065289 4.655951 3.408198 40 H 6.954958 6.189777 5.905837 4.626970 3.408367 41 H 4.474762 3.768289 4.051995 2.664921 2.148536 42 H 2.695531 3.876359 6.074938 5.884064 7.075518 43 H 2.826568 3.533370 5.247972 5.438718 6.760062 26 27 28 29 30 26 C 0.000000 27 C 1.386579 0.000000 28 C 2.410979 1.401835 0.000000 29 C 2.792784 2.430208 1.402183 0.000000 30 C 2.418888 2.793005 2.411001 1.386046 0.000000 31 C 3.717338 2.450560 1.430028 2.452871 3.718534 32 H 12.422482 13.664888 13.867568 12.856231 11.531955 33 H 9.580546 10.936823 11.496191 10.802200 9.427955 34 H 9.053557 10.332215 10.681483 9.824019 8.472285 35 H 11.377843 12.409419 12.290109 11.112228 9.954529 36 H 6.241424 7.312389 7.304169 6.218285 4.922105 37 H 2.890810 4.219999 5.258183 5.289852 4.299691 38 H 1.085349 2.132926 3.388487 3.877969 3.408859 39 H 2.151127 1.085041 2.157500 3.411496 3.878004 40 H 3.877908 3.411448 2.157737 1.085156 2.150763 41 H 3.397284 3.877646 3.399170 2.149605 1.084738 42 H 8.240461 9.396630 9.540845 8.559088 7.276485 43 H 7.723618 8.987216 9.389588 8.620164 7.296063 31 32 33 34 35 31 C 0.000000 32 H 15.222178 0.000000 33 H 12.917836 4.162580 0.000000 34 H 12.068758 4.891376 3.510036 0.000000 35 H 13.502478 5.454856 6.993383 4.273900 0.000000 36 H 8.620357 6.653344 5.423889 4.526940 5.885219 37 H 6.589861 10.690328 7.321560 7.063663 10.224836 38 H 4.581420 12.432238 9.302343 8.990767 11.678282 39 H 2.669660 14.558474 11.657901 11.166853 13.403252 40 H 2.673036 13.190617 11.434464 10.321961 11.206236 41 H 4.599416 10.772538 8.992793 7.885406 9.046042 42 H 10.864955 4.587973 3.834898 4.498269 6.126613 43 H 10.767776 5.159539 2.781943 4.404817 7.179782 36 37 38 39 40 36 H 0.000000 37 H 5.547991 0.000000 38 H 6.589732 2.238015 0.000000 39 H 8.312025 4.672716 2.459885 0.000000 40 H 6.548396 6.312975 4.963048 4.304452 0.000000 41 H 4.119763 4.777196 4.301103 4.962665 2.486340 42 H 2.697840 7.051624 8.377209 10.310328 8.927528 43 H 3.400442 6.076718 7.635033 9.785832 9.184273 41 42 43 41 H 0.000000 42 H 6.576903 0.000000 43 H 6.821776 1.785196 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3405512 0.0578749 0.0550358 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2816.3684390219 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2816.3235176810 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 : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.99D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-15847.chk" B after Tr= -0.000041 -0.000056 0.000086 Rot= 1.000000 0.000002 -0.000001 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1741. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2889 1244. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1741. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 3362 2665. Error on total polarization charges = 0.00602 SCF Done: E(RAPFD) = -1753.57757937 A.U. after 7 cycles NFock= 7 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 0.000006072 0.000006446 0.000003384 2 9 -0.000003903 -0.000002241 -0.000002353 3 9 -0.000004394 -0.000005713 -0.000005575 4 8 0.000008975 0.000017295 -0.000003472 5 1 -0.000009519 -0.000002960 -0.000002179 6 7 0.000004840 0.000002092 -0.000002811 7 7 0.000004191 -0.000000777 0.000002027 8 7 0.000004632 0.000002707 0.000000609 9 7 0.000001398 -0.000000579 -0.000003060 10 7 -0.000003687 -0.000002482 -0.000003941 11 6 -0.000009509 -0.000003402 -0.000000536 12 6 -0.000003046 0.000002720 -0.000000301 13 6 -0.000006063 0.000007065 -0.000002864 14 6 0.000009316 -0.000028712 0.000012119 15 6 -0.000010149 0.000014655 -0.000007328 16 6 -0.000002715 -0.000005501 0.000002962 17 6 0.000005557 0.000006096 0.000003426 18 6 0.000002112 -0.000006022 0.000000260 19 6 -0.000006580 0.000003262 -0.000005174 20 6 0.000008634 -0.000000865 0.000012509 21 6 -0.000001133 0.000003413 -0.000004103 22 6 -0.000006615 -0.000004211 0.000003219 23 6 -0.000005133 0.000000332 0.000002688 24 6 0.000003831 -0.000004993 -0.000001725 25 6 0.000000522 0.000001462 0.000000250 26 6 0.000000778 0.000000770 0.000003781 27 6 0.000001158 -0.000000524 -0.000003313 28 6 -0.000003108 -0.000001792 -0.000004168 29 6 0.000000245 -0.000002141 0.000000467 30 6 -0.000001044 0.000000750 0.000000454 31 6 0.000009326 0.000002944 0.000007515 32 1 -0.000000605 0.000000134 -0.000000713 33 1 0.000001749 -0.000000167 -0.000001603 34 1 -0.000000033 -0.000000444 -0.000002039 35 1 -0.000002505 0.000001014 0.000000632 36 1 0.000003499 0.000000552 -0.000000616 37 1 0.000000773 0.000000063 0.000000244 38 1 0.000001908 -0.000001227 -0.000000498 39 1 0.000000969 -0.000001214 0.000000996 40 1 -0.000000417 0.000000546 0.000000170 41 1 0.000000134 0.000000171 0.000000421 42 1 0.000000135 0.000002557 0.000001498 43 1 -0.000000599 -0.000001079 -0.000001259 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028712 RMS 0.000005136 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000015202 RMS 0.000002835 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= -1.66D-08 DEPred=-1.81D-08 R= 9.14D-01 Trust test= 9.14D-01 RLast= 1.28D-03 DXMaxT set to 1.26D-01 ITU= 0 0 0 0 1 -1 1 0 1 -1 0 0 Eigenvalues --- 0.00289 0.00553 0.00918 0.01145 0.01180 Eigenvalues --- 0.01325 0.01516 0.01582 0.01631 0.01792 Eigenvalues --- 0.01825 0.01837 0.02026 0.02061 0.02062 Eigenvalues --- 0.02080 0.02124 0.02132 0.02152 0.02166 Eigenvalues --- 0.02167 0.02177 0.02197 0.02199 0.02205 Eigenvalues --- 0.02212 0.02279 0.02311 0.02346 0.02412 Eigenvalues --- 0.02453 0.02502 0.02525 0.03223 0.03853 Eigenvalues --- 0.05346 0.05554 0.06278 0.06905 0.07184 Eigenvalues --- 0.07986 0.08220 0.09244 0.12657 0.14036 Eigenvalues --- 0.15638 0.15777 0.15982 0.15999 0.16000 Eigenvalues --- 0.16001 0.16007 0.16008 0.16026 0.16180 Eigenvalues --- 0.16299 0.17149 0.20278 0.22000 0.22394 Eigenvalues --- 0.22604 0.22987 0.23392 0.23648 0.23725 Eigenvalues --- 0.23963 0.24255 0.24699 0.24941 0.24983 Eigenvalues --- 0.25012 0.25026 0.25855 0.25897 0.26179 Eigenvalues --- 0.27143 0.27783 0.29669 0.32998 0.34360 Eigenvalues --- 0.34420 0.34636 0.34898 0.35095 0.35257 Eigenvalues --- 0.35302 0.35315 0.35383 0.35514 0.35708 Eigenvalues --- 0.35745 0.35917 0.36014 0.36421 0.37024 Eigenvalues --- 0.40604 0.40977 0.41523 0.41619 0.42310 Eigenvalues --- 0.43251 0.43814 0.44290 0.45348 0.45557 Eigenvalues --- 0.45945 0.46505 0.46683 0.46829 0.48093 Eigenvalues --- 0.48708 0.50429 0.50955 0.51543 0.52285 Eigenvalues --- 0.53609 0.53932 0.54548 0.56012 0.56420 Eigenvalues --- 0.60337 0.67451 1.26205 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-1.88158135D-08. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. 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 9 DidBck=F Rises=F RFO-DIIS coefs: 1.58745 -0.24727 -0.34018 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00043626 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36472 -0.00000 -0.00003 -0.00001 -0.00004 3.36468 R2 3.20291 0.00000 -0.00002 0.00001 -0.00002 3.20290 R3 2.54163 0.00000 0.00000 0.00001 0.00001 2.54164 R4 2.57982 -0.00001 -0.00002 -0.00002 -0.00004 2.57978 R5 1.82666 0.00001 -0.00001 0.00002 0.00001 1.82667 R6 2.66975 -0.00001 -0.00000 -0.00003 -0.00003 2.66972 R7 2.56922 -0.00000 0.00001 -0.00001 0.00000 2.56922 R8 2.49185 0.00000 0.00001 -0.00000 0.00001 2.49186 R9 2.55390 -0.00000 0.00000 -0.00000 -0.00000 2.55390 R10 2.49436 0.00000 -0.00000 0.00000 0.00000 2.49436 R11 2.54709 0.00000 -0.00001 0.00000 -0.00001 2.54708 R12 2.71685 0.00000 0.00000 0.00001 0.00001 2.71686 R13 2.53072 -0.00000 0.00001 -0.00001 0.00000 2.53072 R14 2.53787 0.00000 0.00000 0.00000 0.00001 2.53788 R15 2.19713 -0.00000 0.00000 -0.00000 -0.00000 2.19713 R16 2.04318 0.00000 0.00000 -0.00000 0.00000 2.04318 R17 2.04030 -0.00000 0.00001 -0.00000 0.00000 2.04031 R18 2.92441 0.00000 -0.00001 0.00000 -0.00001 2.92440 R19 2.05596 0.00000 0.00000 0.00001 0.00001 2.05597 R20 2.06545 0.00000 0.00000 -0.00000 0.00000 2.06545 R21 2.96044 0.00001 -0.00000 0.00004 0.00004 2.96049 R22 2.78452 0.00000 -0.00002 -0.00000 -0.00003 2.78450 R23 2.64055 0.00000 -0.00000 0.00000 0.00000 2.64055 R24 2.63711 -0.00000 0.00001 -0.00001 0.00000 2.63712 R25 2.62505 -0.00000 -0.00000 -0.00000 -0.00000 2.62505 R26 2.04743 0.00000 0.00001 -0.00000 0.00000 2.04744 R27 2.64660 -0.00000 -0.00001 -0.00000 -0.00001 2.64659 R28 2.59918 -0.00000 0.00000 -0.00001 -0.00001 2.59918 R29 2.05857 0.00000 0.00000 0.00000 0.00000 2.05858 R30 2.57963 0.00001 0.00001 0.00001 0.00002 2.57964 R31 2.61848 0.00001 -0.00001 0.00001 0.00000 2.61849 R32 2.04941 0.00000 0.00000 0.00000 0.00001 2.04941 R33 2.64093 -0.00000 0.00001 -0.00001 -0.00000 2.64092 R34 2.04454 -0.00000 0.00001 -0.00000 0.00001 2.04454 R35 2.77746 0.00000 -0.00001 0.00000 -0.00001 2.77744 R36 2.64916 0.00000 -0.00001 0.00000 -0.00000 2.64915 R37 2.65031 0.00000 -0.00001 0.00000 -0.00001 2.65030 R38 2.62025 -0.00000 0.00001 -0.00001 0.00000 2.62026 R39 2.05101 0.00000 0.00000 0.00000 0.00001 2.05102 R40 2.64908 0.00000 -0.00001 0.00000 -0.00001 2.64908 R41 2.05043 0.00000 0.00000 0.00000 0.00000 2.05043 R42 2.64974 -0.00000 -0.00000 -0.00000 -0.00000 2.64974 R43 2.70236 0.00000 0.00001 0.00000 0.00001 2.70237 R44 2.61925 -0.00000 0.00001 -0.00000 0.00001 2.61925 R45 2.05065 0.00000 -0.00000 0.00000 0.00000 2.05065 R46 2.04986 0.00000 0.00000 -0.00000 0.00000 2.04986 A1 1.55087 0.00000 0.00000 0.00001 0.00001 1.55088 A2 1.89518 0.00000 0.00001 0.00002 0.00003 1.89521 A3 1.78661 -0.00000 0.00001 -0.00001 -0.00001 1.78660 A4 1.78365 0.00000 -0.00000 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3.13977 0.00000 -0.00005 0.00001 -0.00004 3.13973 D60 -0.06118 -0.00000 -0.00001 -0.00003 -0.00004 -0.06122 D61 0.07365 0.00000 -0.00007 0.00005 -0.00001 0.07364 D62 -3.12730 0.00000 -0.00003 0.00001 -0.00002 -3.12732 D63 -3.10653 -0.00000 0.00008 -0.00003 0.00006 -3.10648 D64 0.09811 0.00000 0.00008 0.00001 0.00009 0.09820 D65 0.09513 0.00000 0.00004 0.00002 0.00006 0.09519 D66 -2.98341 0.00000 0.00004 0.00006 0.00009 -2.98332 D67 -0.04109 0.00000 -0.00001 0.00001 -0.00001 -0.04110 D68 3.03443 -0.00000 -0.00001 -0.00004 -0.00005 3.03439 D69 3.03398 -0.00000 0.00001 -0.00006 -0.00005 3.03393 D70 -0.04624 -0.00000 -0.00004 -0.00001 -0.00006 -0.04630 D71 0.07475 0.00000 -0.00009 0.00019 0.00011 0.07485 D72 -3.12550 0.00000 0.00001 0.00010 0.00011 -3.12539 D73 -3.07288 0.00000 -0.00014 0.00019 0.00005 -3.07283 D74 0.01006 0.00000 -0.00004 0.00009 0.00006 0.01012 D75 0.00926 0.00000 -0.00005 0.00014 0.00009 0.00935 D76 3.13325 0.00000 -0.00003 0.00008 0.00005 3.13330 D77 -3.11100 0.00000 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0.00001 -0.00248 D96 3.14153 0.00000 0.00000 0.00001 0.00001 3.14154 D97 3.13401 0.00000 -0.00000 0.00000 -0.00000 3.13401 D98 -0.00515 0.00000 -0.00000 0.00000 0.00000 -0.00515 D99 0.00290 -0.00000 -0.00000 -0.00000 -0.00000 0.00290 D100 -3.14034 -0.00000 -0.00000 -0.00000 -0.00000 -3.14034 D101 -3.14112 -0.00000 -0.00000 -0.00001 -0.00001 -3.14113 D102 -0.00118 -0.00000 -0.00000 -0.00001 -0.00001 -0.00119 D103 0.00157 0.00000 -0.00000 0.00000 -0.00000 0.00157 D104 3.14146 0.00000 -0.00000 0.00000 0.00000 3.14146 D105 -3.13836 -0.00000 -0.00000 0.00000 0.00000 -3.13836 D106 0.00152 0.00000 -0.00000 0.00000 0.00000 0.00152 Item Value Threshold Converged? Maximum Force 0.000015 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.001963 0.000006 NO RMS Displacement 0.000436 0.000004 NO Predicted change in Energy=-9.399206D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.188482 5.322419 7.766520 2 9 0 -0.087870 7.407674 1.299241 3 9 0 3.016875 10.138277 4.854930 4 8 0 2.703765 5.902344 5.079539 5 1 0 1.751551 5.740654 5.040508 6 7 0 4.801696 6.207320 1.524819 7 7 0 4.796892 8.213829 2.573252 8 7 0 4.682045 7.207456 3.467949 9 7 0 1.887848 7.704187 8.784742 10 7 0 -0.104082 9.175407 15.970103 11 6 0 4.868941 7.561762 1.427865 12 6 0 4.674316 6.023233 2.824313 13 6 0 4.421339 7.485490 4.854205 14 6 0 2.920368 7.294837 5.179136 15 6 0 2.066085 8.088632 4.133004 16 6 0 1.310145 7.387895 3.189595 17 6 0 0.634444 8.094158 2.202550 18 6 0 0.635132 9.494406 2.175342 19 6 0 1.422734 10.149652 3.093017 20 6 0 2.146751 9.478399 4.035719 21 6 0 2.566210 7.822058 6.508718 22 6 0 2.205930 7.097892 7.633792 23 6 0 1.755364 5.482436 9.397315 24 6 0 1.645736 6.824753 9.770437 25 6 0 1.277164 7.307547 11.108816 26 6 0 1.212957 6.442680 12.210235 27 6 0 0.857351 6.919093 13.462904 28 6 0 0.561976 8.279207 13.630166 29 6 0 0.628768 9.154130 12.536475 30 6 0 0.984827 8.667400 11.288497 31 6 0 0.194778 8.774214 14.920567 32 1 0 4.981611 8.083003 0.487323 33 1 0 4.574545 5.081092 3.342130 34 1 0 1.289777 6.305083 3.158265 35 1 0 -0.025242 10.008101 1.477696 36 1 0 2.578806 8.898820 6.637447 37 1 0 1.581909 4.606452 10.008159 38 1 0 1.454028 5.390125 12.100680 39 1 0 0.810781 6.248290 14.314475 40 1 0 0.400053 10.206119 12.672762 41 1 0 1.040100 9.333619 10.434238 42 1 0 4.723778 8.512475 5.047896 43 1 0 4.996335 6.803381 5.485657 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.166293 0.000000 3 F 5.688240 5.453307 0.000000 4 O 2.796730 4.934561 4.253424 0.000000 5 H 2.792306 4.489933 4.579800 0.966633 0.000000 6 N 6.824278 5.039800 5.452307 4.138884 4.677738 7 N 6.491078 5.112131 3.475344 4.000703 4.634442 8 N 5.314973 5.243612 3.645027 2.866031 3.634866 9 N 2.607676 7.747523 4.758457 4.200107 4.230051 10 N 9.348804 14.776987 11.585101 11.713298 11.605902 11 C 7.237270 4.960872 4.670477 4.558111 5.107421 12 C 5.576372 5.188538 4.878946 2.997287 3.678849 13 C 4.259825 5.742541 3.001632 2.346740 3.194829 14 C 3.334763 4.910785 2.863489 1.412755 1.949574 15 C 4.568299 3.624008 2.371966 2.466256 2.536828 16 C 5.097637 2.351228 3.640174 2.778656 2.516768 17 C 6.407444 1.344977 4.109687 4.166918 3.852391 18 C 7.147002 2.375865 3.642452 5.061276 4.852445 19 C 6.762409 3.608047 2.376079 4.860755 4.831160 20 C 5.585050 4.095087 1.365160 3.766696 3.890569 21 C 2.823639 5.861272 2.881489 2.397245 2.674240 22 C 1.780512 6.744184 4.198052 2.863806 2.962040 23 C 1.694901 8.525424 6.625822 4.440606 4.364454 24 C 2.562667 8.666391 6.084543 4.896406 4.853730 25 C 3.992765 9.904599 7.081716 6.353107 6.285265 26 C 4.685428 11.030555 8.426865 7.304882 7.224120 27 C 6.063833 12.210112 9.440546 8.644295 8.551320 28 C 6.765387 12.378755 9.299862 9.129621 9.035572 29 C 6.314047 11.394696 8.104180 8.395572 8.312761 30 C 5.004199 10.125355 6.905322 7.010810 6.941979 31 C 8.189635 13.692619 10.542387 10.554075 10.451870 32 H 8.270980 5.178312 5.211558 5.570665 6.054039 33 H 5.032570 5.596829 5.503637 2.681951 3.359882 34 H 4.796802 2.563120 4.533752 2.419267 2.018577 35 H 8.148956 2.607295 4.547212 6.105570 5.836242 36 H 3.770650 6.150700 2.214842 3.379581 3.634361 37 H 2.430120 9.299475 7.695192 5.218160 5.098308 38 H 4.396470 11.095901 8.802745 7.149870 7.075127 39 H 6.755073 13.097635 10.463356 9.433298 9.335374 40 H 7.149839 11.722897 8.244443 9.026993 8.945290 41 H 4.952294 9.403709 5.973591 6.573754 6.519807 42 H 4.898479 6.198786 2.365162 3.300642 4.064134 43 H 3.908916 6.613651 3.929073 2.496534 3.443279 6 7 8 9 10 6 N 0.000000 7 N 2.263916 0.000000 8 N 2.188685 1.351466 0.000000 9 N 7.964773 6.877855 6.026821 0.000000 10 N 15.541636 14.297546 13.530843 7.600111 0.000000 11 C 1.359572 1.319960 2.079040 7.939197 15.453528 12 C 1.318635 2.208341 1.347854 6.790930 14.338100 13 C 3.586531 2.423688 1.437699 4.681402 12.120167 14 C 4.251602 3.340138 2.457500 3.772805 11.363486 15 C 4.222029 3.147349 2.839369 4.671000 12.083362 16 C 4.044276 3.635857 3.388178 5.633778 12.982165 17 C 4.624442 4.180636 4.332499 6.711808 13.829680 18 C 5.346809 4.372466 4.824777 6.961203 13.818235 19 C 5.423892 3.924603 4.406835 6.212275 13.003833 20 C 4.904417 3.280426 3.450690 5.076228 12.148563 21 C 5.695966 4.540630 3.755100 2.377888 9.923700 22 C 6.697064 5.793744 4.847412 1.339200 8.896421 23 C 8.472414 7.954825 6.833633 2.308458 7.765122 24 C 8.850510 7.978646 7.006211 1.342988 6.857354 25 C 10.270629 9.277159 8.365768 2.435482 5.387844 26 C 11.274420 10.433264 9.436473 3.712261 4.831045 27 C 12.592949 11.652504 10.705633 4.854225 3.507329 28 C 12.992589 11.840361 11.017908 5.056354 2.592704 29 C 12.138929 10.840814 10.122094 4.214631 3.511029 30 C 10.768003 9.523291 8.772790 2.830550 4.833346 31 C 14.396482 13.188998 12.399708 6.454439 1.162669 32 H 2.151036 2.098175 3.120970 8.863523 16.333222 33 H 2.150025 3.233366 2.132794 6.612186 14.075464 34 H 3.874439 4.035518 3.523870 5.828587 13.203211 35 H 6.143898 5.260478 5.827801 7.896889 14.516524 36 H 6.190669 4.680470 4.162938 2.552537 9.714569 37 H 9.213949 8.867194 7.690931 3.344595 7.698227 38 H 11.123108 10.484271 9.393979 4.066759 5.632806 39 H 13.397924 12.554232 11.556548 5.818733 3.485124 40 H 12.634931 11.193816 10.585652 4.856942 3.491272 41 H 10.163715 8.784220 8.143312 2.468716 5.655085 42 H 4.210924 2.493671 2.049646 4.760236 11.960031 43 H 4.010164 3.242105 2.081635 4.621483 11.898083 11 12 13 14 15 11 C 0.000000 12 C 2.086868 0.000000 13 C 3.456295 2.514490 0.000000 14 C 4.235590 3.199767 1.547528 0.000000 15 C 3.930823 3.575110 2.535967 1.566621 0.000000 16 C 3.974790 3.648751 3.529869 2.561202 1.397318 17 C 4.337574 4.582127 4.662867 3.837243 2.403390 18 C 4.713700 5.365185 5.054444 4.368431 2.802903 19 C 4.620200 5.260449 4.380772 3.839892 2.396513 20 C 4.229033 4.449075 3.132946 2.583376 1.395501 21 C 5.584389 4.610285 2.508425 1.473492 2.442377 22 C 6.769072 5.511707 3.575524 2.564087 3.640967 23 C 8.805118 7.212289 5.635557 4.736567 5.882328 24 C 8.973892 7.619933 5.684178 4.788080 5.792645 25 C 10.328906 9.045612 7.002689 6.153160 7.063600 26 C 11.440196 10.012616 8.092734 7.285449 8.287258 27 C 12.702286 11.338052 9.334480 8.545059 9.480290 28 C 12.959971 11.779950 9.619884 8.828981 9.617419 29 C 11.996497 10.977025 8.728415 7.927095 8.591828 30 C 10.655555 9.604498 7.389631 6.553971 7.259833 31 C 14.330766 13.189144 10.993465 10.223153 10.970111 32 H 1.081206 3.130273 4.443038 5.184886 4.668117 33 H 3.147190 1.079684 2.844464 3.318367 3.995391 34 H 4.169406 3.412634 3.751833 2.778913 2.175733 35 H 5.471753 6.307012 6.126700 5.453355 3.886987 36 H 5.845699 5.215377 2.927863 2.194560 2.681702 37 H 9.651937 7.948452 6.550913 5.686681 6.846711 38 H 11.414317 9.839821 8.105979 7.327063 8.434478 39 H 13.574188 12.124413 10.201152 9.433983 10.422332 40 H 12.385931 11.522058 9.203390 8.425080 8.954713 41 H 9.945565 9.059644 6.781234 5.942065 6.504475 42 H 3.745605 3.338127 1.087972 2.179943 2.842534 43 H 4.130018 2.791967 1.092990 2.155255 3.473889 16 17 18 19 20 16 C 0.000000 17 C 1.389114 0.000000 18 C 2.433462 1.400513 0.000000 19 C 2.765738 2.374740 1.375424 0.000000 20 C 2.405419 2.750219 2.397133 1.365089 0.000000 21 C 3.575301 4.727457 5.030304 4.288618 3.005851 22 C 4.542843 5.741125 6.164849 5.526778 4.314679 23 C 6.508823 7.735774 8.337129 7.850970 6.698330 24 C 6.613412 7.739962 8.113805 7.462749 6.338758 25 C 7.919696 8.964007 9.219626 8.505985 7.449663 26 C 9.070547 10.159519 10.504570 9.844253 8.769851 27 C 10.293963 11.323694 11.579753 10.876154 9.853143 28 C 10.505223 11.429345 11.519334 10.736432 9.798112 29 C 9.536667 10.388147 10.366721 9.528922 8.641313 30 C 8.205801 9.110753 9.157282 8.339948 7.389898 31 C 11.865143 12.743773 12.773149 11.970407 11.080884 32 H 4.611412 4.673328 4.871689 4.870964 4.751282 33 H 4.000115 5.089363 6.029736 5.973799 5.070657 34 H 1.083457 2.131582 3.400952 3.847421 3.402097 35 H 3.402842 2.150297 1.089351 2.173922 3.397296 36 H 3.972414 4.908803 4.903363 3.932438 2.700292 37 H 7.369063 8.601704 9.281244 8.864062 7.728192 38 H 9.133412 10.293517 10.771631 10.187839 9.068487 39 H 11.194240 12.253043 12.566887 11.896059 10.856853 40 H 9.934842 10.683663 10.524144 9.634343 8.841891 41 H 7.506238 8.334358 8.270382 7.396340 6.495128 42 H 4.046091 4.999364 5.092424 4.171186 2.932334 43 H 4.381958 5.609902 6.100811 5.449118 4.168714 21 22 23 24 25 21 C 0.000000 22 C 1.385644 0.000000 23 C 3.804641 2.433664 0.000000 24 C 3.532803 2.225685 1.397517 0.000000 25 C 4.804920 3.603103 2.547340 1.469760 0.000000 26 C 6.020072 4.728544 3.021389 2.507168 1.401871 27 C 7.217773 5.985748 4.404478 3.776873 2.422576 28 C 7.412217 6.328870 5.211826 4.264679 2.795143 29 C 6.470081 5.545436 4.960331 3.756487 2.422498 30 C 5.105062 4.160687 3.783424 2.477228 1.402479 31 C 8.791444 7.742859 6.616460 5.694692 4.225177 32 H 6.493032 7.729610 9.826474 9.944218 11.275654 33 H 4.644738 5.300583 6.691347 7.276084 8.726467 34 H 3.893075 4.636617 6.310251 6.642106 8.013510 35 H 6.066761 7.165540 9.293684 9.038552 10.087007 36 H 1.084502 2.091670 4.468401 3.871433 4.921337 37 H 4.853355 3.497755 1.081926 2.231915 2.932615 38 H 6.198490 4.840962 2.721673 2.743163 2.166006 39 H 8.154024 6.877484 5.065296 4.655936 3.408194 40 H 6.954956 6.189788 5.905810 4.626970 3.408367 41 H 4.474766 3.768306 4.051965 2.664927 2.148539 42 H 2.695511 3.876527 6.075366 5.884313 7.075715 43 H 2.826635 3.533777 5.248796 5.439330 6.760646 26 27 28 29 30 26 C 0.000000 27 C 1.386580 0.000000 28 C 2.410977 1.401832 0.000000 29 C 2.792789 2.430208 1.402181 0.000000 30 C 2.418889 2.793005 2.410998 1.386050 0.000000 31 C 3.717343 2.450563 1.430035 2.452870 3.718537 32 H 12.422564 13.664916 13.867444 12.855997 11.531747 33 H 9.581100 10.937360 11.496623 10.802536 9.428278 34 H 9.053341 10.331969 10.681178 9.823687 8.471966 35 H 11.376852 12.408310 12.288874 11.110968 9.953368 36 H 6.241324 7.312290 7.304084 6.218229 4.922051 37 H 2.890848 4.220019 5.258168 5.289824 4.299660 38 H 1.085352 2.132937 3.388492 3.877977 3.408859 39 H 2.151129 1.085042 2.157500 3.411497 3.878005 40 H 3.877914 3.411449 2.157738 1.085157 2.150768 41 H 3.397289 3.877648 3.399168 2.149607 1.084740 42 H 8.240693 9.396834 9.540984 8.559186 7.276597 43 H 7.724248 8.987828 9.390135 8.620656 7.296556 31 32 33 34 35 31 C 0.000000 32 H 15.222026 0.000000 33 H 12.918270 4.162583 0.000000 34 H 12.068445 4.891275 3.510223 0.000000 35 H 13.501172 5.454853 6.993538 4.273865 0.000000 36 H 8.620277 6.653049 5.423757 4.527005 5.885117 37 H 6.589851 10.690683 7.322369 7.063407 10.223969 38 H 4.581433 12.432438 9.302974 8.990601 11.677403 39 H 2.669663 14.558576 11.658500 11.166632 13.402164 40 H 2.673035 13.190270 11.434727 10.321595 11.204891 41 H 4.599418 10.772218 8.993013 7.885058 9.044862 42 H 10.865081 4.588001 3.834879 4.498405 6.126697 43 H 10.768317 5.159554 2.781887 4.404955 7.179848 36 37 38 39 40 36 H 0.000000 37 H 5.547966 0.000000 38 H 6.589611 2.238112 0.000000 39 H 8.311917 4.672754 2.459899 0.000000 40 H 6.548360 6.312936 4.963057 4.304454 0.000000 41 H 4.119744 4.777155 4.301105 4.962668 2.486343 42 H 2.697562 7.052132 8.377475 10.310556 8.927576 43 H 3.400285 6.077650 7.635690 9.786471 9.184711 41 42 43 41 H 0.000000 42 H 6.576964 0.000000 43 H 6.822196 1.785196 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3405315 0.0578771 0.0550381 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2816.3772754711 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2816.3323537717 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 : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.99D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-15847.chk" B after Tr= 0.000009 -0.000059 0.000090 Rot= 1.000000 0.000001 0.000001 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1275. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 2403 1950. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1275. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 3305 2643. Error on total polarization charges = 0.00602 SCF Done: E(RAPFD) = -1753.57757937 A.U. after 7 cycles NFock= 7 Conv=0.55D-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 -0.000001182 0.000002635 -0.000012853 2 9 -0.000002543 0.000000157 0.000001716 3 9 0.000001877 0.000002337 0.000001226 4 8 0.000002657 0.000006302 0.000000780 5 1 -0.000000896 -0.000000931 0.000005464 6 7 -0.000008044 0.000003078 0.000002467 7 7 -0.000010909 -0.000002190 -0.000000740 8 7 0.000005534 0.000004166 0.000007599 9 7 -0.000002261 -0.000003414 -0.000001793 10 7 0.000001358 -0.000000769 -0.000000556 11 6 0.000010299 -0.000003987 -0.000003926 12 6 0.000001887 0.000000632 -0.000006768 13 6 0.000000902 0.000005397 -0.000002478 14 6 0.000008329 -0.000023720 0.000003351 15 6 -0.000006303 0.000015814 -0.000001683 16 6 -0.000004738 -0.000005085 0.000001563 17 6 0.000003889 -0.000002801 -0.000001551 18 6 0.000000172 -0.000000190 -0.000001348 19 6 -0.000001653 0.000002907 0.000000285 20 6 -0.000004622 -0.000005298 -0.000001430 21 6 0.000000003 0.000009761 0.000000577 22 6 -0.000000612 -0.000002100 0.000002625 23 6 0.000002768 -0.000001232 0.000009197 24 6 0.000001325 -0.000001166 -0.000007303 25 6 -0.000000854 -0.000001332 0.000001219 26 6 -0.000000313 0.000000266 0.000006271 27 6 0.000002649 -0.000004374 -0.000003464 28 6 -0.000000364 0.000002286 0.000003049 29 6 0.000001877 -0.000002704 -0.000003153 30 6 -0.000002017 0.000005658 0.000002828 31 6 0.000000003 -0.000001311 -0.000000800 32 1 -0.000001255 0.000000260 0.000000497 33 1 0.000001562 0.000001207 -0.000003078 34 1 0.000001348 0.000000468 -0.000000651 35 1 -0.000001395 0.000000668 0.000000707 36 1 0.000000968 -0.000000752 0.000000253 37 1 0.000001242 0.000002082 -0.000000719 38 1 0.000001646 0.000000656 -0.000000068 39 1 0.000001168 -0.000000359 0.000000421 40 1 -0.000000093 -0.000000164 0.000000094 41 1 0.000000057 -0.000001119 0.000001096 42 1 -0.000001458 -0.000001101 0.000001149 43 1 -0.000002011 -0.000000633 -0.000000072 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023720 RMS 0.000004287 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000018861 RMS 0.000002738 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= -6.55D-09 DEPred=-9.40D-09 R= 6.97D-01 Trust test= 6.97D-01 RLast= 1.50D-03 DXMaxT set to 1.26D-01 ITU= 0 0 0 0 0 1 -1 1 0 1 -1 0 0 Eigenvalues --- 0.00209 0.00555 0.00906 0.01063 0.01178 Eigenvalues --- 0.01335 0.01526 0.01575 0.01658 0.01792 Eigenvalues --- 0.01825 0.01844 0.02026 0.02061 0.02062 Eigenvalues --- 0.02098 0.02124 0.02133 0.02157 0.02166 Eigenvalues --- 0.02167 0.02196 0.02199 0.02201 0.02205 Eigenvalues --- 0.02217 0.02288 0.02321 0.02408 0.02415 Eigenvalues --- 0.02453 0.02501 0.02528 0.03314 0.04784 Eigenvalues --- 0.05357 0.05555 0.06184 0.06645 0.07096 Eigenvalues --- 0.08061 0.08220 0.09312 0.12663 0.14037 Eigenvalues --- 0.15645 0.15826 0.15975 0.16000 0.16000 Eigenvalues --- 0.16003 0.16007 0.16012 0.16014 0.16211 Eigenvalues --- 0.16259 0.17295 0.20037 0.22040 0.22362 Eigenvalues --- 0.22605 0.22980 0.23476 0.23616 0.23749 Eigenvalues --- 0.23987 0.24406 0.24702 0.24926 0.24980 Eigenvalues --- 0.25015 0.25090 0.25837 0.25909 0.26492 Eigenvalues --- 0.27217 0.27820 0.29943 0.34309 0.34429 Eigenvalues --- 0.34544 0.34890 0.34948 0.35098 0.35270 Eigenvalues --- 0.35303 0.35315 0.35410 0.35513 0.35730 Eigenvalues --- 0.35796 0.35923 0.36194 0.36647 0.40390 Eigenvalues --- 0.40519 0.41200 0.41320 0.41678 0.42312 Eigenvalues --- 0.43353 0.43740 0.44457 0.45343 0.45701 Eigenvalues --- 0.45942 0.46511 0.46671 0.47508 0.48372 Eigenvalues --- 0.49402 0.50463 0.51489 0.52221 0.52424 Eigenvalues --- 0.53580 0.53891 0.54680 0.56270 0.57036 Eigenvalues --- 0.60478 0.67726 1.26167 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-5.24077662D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.38341 -0.38341 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00026670 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36468 -0.00000 -0.00002 -0.00001 -0.00003 3.36465 R2 3.20290 0.00001 -0.00001 0.00001 0.00001 3.20291 R3 2.54164 -0.00000 0.00000 0.00000 0.00001 2.54164 R4 2.57978 0.00000 -0.00002 -0.00000 -0.00002 2.57976 R5 1.82667 0.00000 0.00000 0.00000 0.00000 1.82668 R6 2.66972 -0.00001 -0.00001 -0.00002 -0.00003 2.66969 R7 2.56922 -0.00000 0.00000 -0.00001 -0.00001 2.56921 R8 2.49186 -0.00000 0.00001 -0.00000 0.00000 2.49186 R9 2.55390 -0.00000 -0.00000 0.00000 0.00000 2.55390 R10 2.49436 0.00000 0.00000 0.00000 0.00000 2.49437 R11 2.54708 0.00000 -0.00000 0.00000 0.00000 2.54708 R12 2.71686 0.00000 0.00000 0.00001 0.00001 2.71687 R13 2.53072 -0.00000 0.00000 -0.00000 -0.00000 2.53072 R14 2.53788 -0.00000 0.00000 0.00000 0.00000 2.53788 R15 2.19713 -0.00000 -0.00000 -0.00000 -0.00000 2.19713 R16 2.04318 -0.00000 0.00000 -0.00000 0.00000 2.04318 R17 2.04031 -0.00000 0.00000 -0.00000 -0.00000 2.04031 R18 2.92440 0.00000 -0.00000 0.00000 0.00000 2.92440 R19 2.05597 -0.00000 0.00000 -0.00000 -0.00000 2.05597 R20 2.06545 -0.00000 0.00000 0.00000 0.00000 2.06545 R21 2.96049 0.00001 0.00002 0.00003 0.00005 2.96054 R22 2.78450 -0.00000 -0.00001 -0.00001 -0.00002 2.78448 R23 2.64055 0.00000 0.00000 0.00000 0.00000 2.64055 R24 2.63712 -0.00000 0.00000 -0.00000 -0.00000 2.63711 R25 2.62505 -0.00000 -0.00000 -0.00000 -0.00000 2.62504 R26 2.04744 -0.00000 0.00000 -0.00000 -0.00000 2.04744 R27 2.64659 0.00000 -0.00000 0.00000 -0.00000 2.64658 R28 2.59918 0.00000 -0.00000 -0.00000 -0.00000 2.59917 R29 2.05858 0.00000 0.00000 0.00000 0.00000 2.05858 R30 2.57964 0.00000 0.00001 0.00000 0.00001 2.57965 R31 2.61849 -0.00000 0.00000 -0.00000 0.00000 2.61849 R32 2.04941 -0.00000 0.00000 -0.00000 0.00000 2.04941 R33 2.64092 -0.00000 -0.00000 -0.00000 -0.00000 2.64092 R34 2.04454 -0.00000 0.00000 -0.00000 -0.00000 2.04454 R35 2.77744 0.00001 -0.00000 0.00001 0.00001 2.77745 R36 2.64915 0.00000 -0.00000 0.00000 0.00000 2.64916 R37 2.65030 0.00000 -0.00000 0.00000 0.00000 2.65030 R38 2.62026 -0.00000 0.00000 -0.00000 -0.00000 2.62025 R39 2.05102 -0.00000 0.00000 -0.00000 0.00000 2.05102 R40 2.64908 0.00000 -0.00000 0.00000 -0.00000 2.64908 R41 2.05043 0.00000 0.00000 0.00000 0.00000 2.05043 R42 2.64974 0.00000 -0.00000 0.00000 -0.00000 2.64974 R43 2.70237 -0.00000 0.00001 -0.00000 0.00000 2.70238 R44 2.61925 -0.00000 0.00000 -0.00000 0.00000 2.61925 R45 2.05065 0.00000 0.00000 0.00000 0.00000 2.05065 R46 2.04986 -0.00000 0.00000 -0.00000 -0.00000 2.04986 A1 1.55088 -0.00000 0.00001 -0.00000 0.00000 1.55088 A2 1.89521 0.00000 0.00001 0.00001 0.00002 1.89523 A3 1.78660 0.00000 -0.00000 0.00000 -0.00000 1.78660 A4 1.78364 0.00000 -0.00000 0.00001 0.00001 1.78365 A5 1.91623 -0.00001 0.00000 -0.00002 -0.00001 1.91622 A6 2.10567 0.00000 0.00000 0.00001 0.00001 2.10568 A7 2.25146 0.00000 -0.00001 0.00000 -0.00000 2.25146 A8 1.95750 -0.00000 -0.00000 -0.00000 -0.00000 1.95750 A9 2.01259 -0.00000 0.00000 -0.00001 -0.00000 2.01258 A10 2.15012 0.00000 -0.00000 0.00000 -0.00000 2.15012 A11 2.12044 0.00000 0.00000 0.00001 0.00001 2.12045 A12 1.92558 0.00000 -0.00000 0.00001 0.00001 1.92559 A13 2.21854 -0.00000 0.00000 -0.00001 -0.00001 2.21852 A14 2.13907 0.00000 -0.00000 0.00000 0.00000 2.13907 A15 1.93319 0.00000 -0.00000 0.00001 0.00001 1.93320 A16 1.87947 0.00000 0.00000 0.00001 0.00001 1.87948 A17 1.91875 -0.00000 -0.00001 0.00000 -0.00001 1.91874 A18 1.92680 -0.00000 0.00001 -0.00001 0.00000 1.92680 A19 1.88816 -0.00000 0.00000 -0.00001 -0.00001 1.88815 A20 1.91771 0.00000 -0.00000 -0.00000 -0.00000 1.91771 A21 1.82899 -0.00000 0.00001 0.00001 0.00003 1.82902 A22 1.94845 0.00000 -0.00000 0.00002 0.00002 1.94847 A23 1.95998 -0.00000 0.00002 -0.00001 0.00001 1.95999 A24 1.90315 -0.00000 -0.00000 0.00000 0.00000 1.90315 A25 1.95897 0.00001 0.00000 0.00002 0.00002 1.95900 A26 1.86522 -0.00000 -0.00003 -0.00004 -0.00007 1.86514 A27 2.08490 -0.00000 0.00001 -0.00001 -0.00001 2.08489 A28 2.11723 0.00000 -0.00001 0.00000 -0.00001 2.11722 A29 2.07559 0.00000 0.00000 0.00001 0.00001 2.07561 A30 2.08050 -0.00000 -0.00000 -0.00001 -0.00001 2.08049 A31 2.13044 0.00000 0.00002 0.00000 0.00002 2.13046 A32 2.06967 0.00000 -0.00002 0.00000 -0.00001 2.06965 A33 2.07026 0.00000 -0.00000 0.00000 -0.00000 2.07025 A34 2.09154 -0.00000 0.00000 -0.00000 -0.00000 2.09154 A35 2.11987 0.00000 0.00000 0.00000 0.00000 2.11987 A36 2.05288 0.00000 0.00000 0.00000 0.00000 2.05288 A37 2.07558 0.00000 -0.00000 0.00000 0.00000 2.07558 A38 2.15288 -0.00000 -0.00000 -0.00001 -0.00001 2.15288 A39 2.12964 -0.00000 -0.00000 0.00000 -0.00000 2.12963 A40 2.06734 0.00000 0.00000 0.00000 0.00000 2.06735 A41 2.11154 -0.00000 0.00000 0.00000 0.00000 2.11154 A42 2.10272 0.00000 -0.00000 -0.00001 -0.00001 2.10271 A43 2.22452 -0.00002 0.00004 -0.00005 -0.00001 2.22451 A44 2.04830 0.00001 -0.00002 0.00002 -0.00000 2.04830 A45 2.01035 0.00001 -0.00001 0.00003 0.00001 2.01036 A46 1.96606 0.00000 0.00000 0.00001 0.00001 1.96607 A47 2.19471 -0.00001 0.00001 -0.00003 -0.00002 2.19469 A48 2.12112 0.00001 -0.00001 0.00002 0.00001 2.12113 A49 1.94724 -0.00000 -0.00000 -0.00000 -0.00001 1.94724 A50 2.10338 0.00000 0.00000 0.00000 0.00000 2.10339 A51 2.23237 -0.00000 0.00000 -0.00000 0.00000 2.23237 A52 2.00300 0.00000 0.00000 -0.00000 0.00000 2.00300 A53 2.09261 0.00000 -0.00000 0.00000 -0.00000 2.09261 A54 2.18745 -0.00000 0.00000 -0.00000 0.00000 2.18745 A55 2.12266 -0.00000 -0.00001 -0.00000 -0.00001 2.12266 A56 2.07995 0.00000 0.00000 0.00000 0.00001 2.07995 A57 2.08057 -0.00000 0.00000 -0.00000 0.00000 2.08057 A58 2.10549 0.00000 -0.00000 0.00000 0.00000 2.10549 A59 2.10461 -0.00000 -0.00000 -0.00000 -0.00001 2.10460 A60 2.07300 -0.00000 0.00000 0.00000 0.00000 2.07301 A61 2.08886 -0.00000 -0.00000 -0.00000 -0.00000 2.08885 A62 2.10322 0.00000 -0.00000 0.00000 0.00000 2.10322 A63 2.09110 -0.00000 0.00000 -0.00000 0.00000 2.09110 A64 2.09705 -0.00000 0.00000 -0.00000 0.00000 2.09706 A65 2.09165 0.00000 -0.00000 0.00000 0.00000 2.09165 A66 2.09448 0.00000 -0.00000 -0.00000 -0.00000 2.09448 A67 2.08911 0.00000 -0.00000 0.00000 0.00000 2.08911 A68 2.09082 -0.00000 0.00000 -0.00000 0.00000 2.09082 A69 2.10326 -0.00000 0.00000 -0.00000 -0.00000 2.10325 A70 2.10527 -0.00000 -0.00000 -0.00000 -0.00000 2.10527 A71 2.07601 0.00000 0.00000 0.00000 0.00000 2.07601 A72 2.10190 0.00000 -0.00000 0.00000 -0.00000 2.10190 A73 3.14049 0.00000 0.00000 0.00000 0.00000 3.14049 A74 3.14110 0.00000 -0.00006 0.00014 0.00008 3.14118 D1 -0.00586 -0.00000 0.00005 -0.00011 -0.00006 -0.00592 D2 3.08157 -0.00000 0.00005 -0.00007 -0.00002 3.08156 D3 -0.00183 0.00000 -0.00005 0.00011 0.00006 -0.00177 D4 3.12029 0.00000 -0.00002 0.00002 0.00001 3.12030 D5 -2.88402 -0.00000 0.00020 -0.00018 0.00002 -2.88400 D6 -0.82643 -0.00000 0.00020 -0.00015 0.00005 -0.82638 D7 1.26809 -0.00001 0.00017 -0.00020 -0.00003 1.26806 D8 0.00430 -0.00000 0.00004 -0.00011 -0.00007 0.00423 D9 3.13745 0.00000 -0.00001 0.00001 0.00000 3.13746 D10 -0.01251 0.00000 -0.00002 0.00005 0.00003 -0.01248 D11 3.12819 0.00000 -0.00001 0.00005 0.00004 3.12823 D12 -0.01305 -0.00000 0.00003 -0.00008 -0.00005 -0.01310 D13 -3.01750 -0.00000 0.00005 -0.00002 0.00004 -3.01747 D14 0.00541 0.00000 -0.00004 0.00012 0.00008 0.00549 D15 -3.12790 -0.00000 0.00000 -0.00000 0.00000 -3.12790 D16 0.01697 0.00000 -0.00000 0.00001 0.00001 0.01698 D17 -3.12378 0.00000 -0.00002 0.00002 0.00000 -3.12378 D18 3.00664 -0.00000 -0.00003 -0.00005 -0.00008 3.00656 D19 -0.13411 -0.00000 -0.00005 -0.00005 -0.00009 -0.13420 D20 1.73621 -0.00000 -0.00002 -0.00011 -0.00012 1.73608 D21 -0.37225 -0.00000 -0.00003 -0.00011 -0.00014 -0.37239 D22 -2.46119 -0.00000 -0.00002 -0.00011 -0.00013 -2.46133 D23 -1.23911 -0.00000 0.00002 -0.00003 -0.00002 -1.23912 D24 2.93562 0.00000 0.00001 -0.00004 -0.00003 2.93559 D25 0.84668 -0.00000 0.00001 -0.00004 -0.00002 0.84665 D26 0.01220 0.00000 -0.00004 0.00008 0.00004 0.01224 D27 -3.07783 0.00000 -0.00004 0.00004 0.00000 -3.07782 D28 -0.01394 0.00000 0.00000 0.00000 0.00000 -0.01394 D29 -3.13893 -0.00000 0.00002 -0.00001 0.00001 -3.13893 D30 1.20745 0.00000 0.00000 0.00006 0.00006 1.20751 D31 -0.88074 -0.00000 -0.00000 0.00003 0.00003 -0.88071 D32 -2.94400 0.00000 0.00004 0.00006 0.00010 -2.94390 D33 -2.99558 0.00000 0.00001 0.00007 0.00008 -2.99550 D34 1.19941 -0.00000 0.00000 0.00004 0.00004 1.19946 D35 -0.86385 0.00000 0.00004 0.00008 0.00012 -0.86373 D36 -0.89662 0.00000 0.00001 0.00006 0.00007 -0.89655 D37 -2.98481 -0.00000 0.00001 0.00003 0.00003 -2.98478 D38 1.23511 -0.00000 0.00005 0.00006 0.00011 1.23522 D39 -0.08907 -0.00000 0.00003 0.00002 0.00005 -0.08902 D40 -3.11726 -0.00000 0.00002 0.00003 0.00005 -3.11721 D41 1.92347 -0.00000 0.00004 0.00006 0.00010 1.92357 D42 -1.10472 0.00000 0.00003 0.00006 0.00009 -1.10463 D43 -2.23846 0.00000 0.00003 0.00006 0.00008 -2.23838 D44 1.01653 0.00000 0.00001 0.00006 0.00008 1.01661 D45 0.12746 -0.00000 -0.00013 -0.00014 -0.00026 0.12720 D46 -3.00792 -0.00000 -0.00011 -0.00006 -0.00017 -3.00809 D47 -1.92794 -0.00000 -0.00016 -0.00016 -0.00032 -1.92826 D48 1.21986 -0.00000 -0.00014 -0.00008 -0.00023 1.21964 D49 2.26968 -0.00000 -0.00014 -0.00015 -0.00029 2.26939 D50 -0.86571 -0.00000 -0.00012 -0.00007 -0.00019 -0.86590 D51 -3.05821 0.00000 -0.00002 0.00003 0.00001 -3.05820 D52 0.00515 -0.00000 -0.00003 0.00001 -0.00003 0.00512 D53 -0.02730 0.00000 -0.00001 0.00003 0.00002 -0.02729 D54 3.03605 -0.00000 -0.00002 -0.00000 -0.00002 3.03603 D55 0.02778 0.00000 0.00004 0.00000 0.00004 0.02782 D56 3.10953 -0.00000 0.00004 -0.00002 0.00002 3.10955 D57 -3.00100 0.00000 0.00003 0.00001 0.00004 -3.00096 D58 0.08076 -0.00000 0.00003 -0.00002 0.00001 0.08077 D59 3.13973 0.00000 -0.00001 0.00003 0.00002 3.13975 D60 -0.06122 -0.00000 -0.00002 -0.00002 -0.00003 -0.06126 D61 0.07364 0.00000 -0.00001 0.00006 0.00005 0.07370 D62 -3.12732 0.00000 -0.00001 0.00001 0.00000 -3.12731 D63 -3.10648 -0.00000 0.00002 -0.00005 -0.00003 -3.10651 D64 0.09820 -0.00000 0.00004 -0.00002 0.00002 0.09821 D65 0.09519 -0.00000 0.00002 0.00000 0.00002 0.09521 D66 -2.98332 0.00000 0.00004 0.00003 0.00007 -2.98325 D67 -0.04110 0.00000 -0.00000 0.00001 0.00001 -0.04109 D68 3.03439 -0.00000 -0.00002 -0.00003 -0.00004 3.03435 D69 3.03393 -0.00000 -0.00002 -0.00003 -0.00005 3.03388 D70 -0.04630 -0.00000 -0.00002 -0.00000 -0.00002 -0.04632 D71 0.07485 0.00000 0.00004 0.00004 0.00008 0.07493 D72 -3.12539 0.00000 0.00004 0.00008 0.00013 -3.12526 D73 -3.07283 -0.00000 0.00002 -0.00003 -0.00001 -3.07284 D74 0.01012 0.00000 0.00002 0.00001 0.00004 0.01015 D75 0.00935 -0.00000 0.00004 -0.00009 -0.00005 0.00930 D76 3.13330 -0.00000 0.00002 -0.00007 -0.00005 3.13325 D77 -3.11098 0.00000 0.00001 0.00000 0.00001 -3.11097 D78 0.01297 0.00000 -0.00001 0.00001 0.00001 0.01298 D79 -2.97156 0.00000 0.00010 0.00008 0.00018 -2.97138 D80 0.16809 0.00000 0.00010 0.00008 0.00017 0.16826 D81 0.18852 0.00000 0.00011 0.00007 0.00018 0.18870 D82 -2.95502 0.00000 0.00012 0.00006 0.00018 -2.95485 D83 -3.13676 0.00000 0.00000 -0.00000 0.00000 -3.13675 D84 0.01957 0.00000 0.00001 0.00001 0.00002 0.01959 D85 0.00678 0.00000 -0.00000 0.00001 0.00001 0.00679 D86 -3.12007 0.00000 0.00001 0.00001 0.00002 -3.12005 D87 3.13713 -0.00000 -0.00000 -0.00000 -0.00001 3.13712 D88 -0.00278 0.00000 -0.00000 0.00000 -0.00000 -0.00279 D89 -0.00636 -0.00000 0.00000 -0.00001 -0.00001 -0.00637 D90 3.13691 -0.00000 0.00000 -0.00000 -0.00000 3.13690 D91 -0.00240 0.00000 -0.00000 0.00000 0.00000 -0.00240 D92 -3.13886 0.00000 0.00000 0.00000 0.00000 -3.13885 D93 3.12472 -0.00000 -0.00001 -0.00001 -0.00001 3.12471 D94 -0.01174 -0.00000 -0.00000 -0.00001 -0.00001 -0.01175 D95 -0.00248 -0.00000 0.00000 -0.00001 -0.00001 -0.00249 D96 3.14154 -0.00000 0.00000 -0.00001 -0.00001 3.14153 D97 3.13401 -0.00000 -0.00000 -0.00001 -0.00001 3.13400 D98 -0.00515 -0.00000 0.00000 -0.00001 -0.00001 -0.00516 D99 0.00290 0.00000 -0.00000 0.00001 0.00001 0.00290 D100 -3.14034 0.00000 -0.00000 0.00000 0.00000 -3.14034 D101 -3.14113 0.00000 -0.00000 0.00001 0.00000 -3.14113 D102 -0.00119 -0.00000 -0.00000 0.00000 -0.00000 -0.00119 D103 0.00157 0.00000 -0.00000 0.00000 0.00000 0.00157 D104 3.14146 -0.00000 0.00000 -0.00000 -0.00000 3.14146 D105 -3.13836 0.00000 0.00000 0.00001 0.00001 -3.13836 D106 0.00152 0.00000 0.00000 0.00000 0.00000 0.00153 Item Value Threshold Converged? Maximum Force 0.000019 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.001135 0.000006 NO RMS Displacement 0.000267 0.000004 NO Predicted change in Energy=-5.177538D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.188373 5.322426 7.766456 2 9 0 -0.088254 7.407658 1.299803 3 9 0 3.017294 10.138176 4.854845 4 8 0 2.704054 5.902272 5.079637 5 1 0 1.751835 5.740573 5.040703 6 7 0 4.801496 6.207425 1.524563 7 7 0 4.796753 8.213883 2.573082 8 7 0 4.682156 7.207472 3.467768 9 7 0 1.888048 7.704197 8.784738 10 7 0 -0.104318 9.175476 15.969972 11 6 0 4.868680 7.561870 1.427655 12 6 0 4.674377 6.023279 2.824076 13 6 0 4.421606 7.485429 4.854074 14 6 0 2.920677 7.294751 5.179186 15 6 0 2.066240 8.088577 4.133163 16 6 0 1.310098 7.387849 3.189907 17 6 0 0.634275 8.094125 2.202956 18 6 0 0.635013 9.494372 2.175730 19 6 0 1.422799 10.149604 3.093255 20 6 0 2.146964 9.478336 4.035839 21 6 0 2.566628 7.822014 6.508770 22 6 0 2.206145 7.097885 7.633803 23 6 0 1.755206 5.482448 9.397242 24 6 0 1.645727 6.824768 9.770389 25 6 0 1.277097 7.307578 11.108749 26 6 0 1.212878 6.442722 12.210178 27 6 0 0.857213 6.919139 13.462828 28 6 0 0.561789 8.279246 13.630060 29 6 0 0.628599 9.154159 12.536363 30 6 0 0.984718 8.667426 11.288403 31 6 0 0.194524 8.774260 14.920440 32 1 0 4.981146 8.083154 0.487112 33 1 0 4.574772 5.081106 3.341866 34 1 0 1.289676 6.305038 3.158583 35 1 0 -0.025496 10.008084 1.478223 36 1 0 2.579407 8.898773 6.637507 37 1 0 1.581572 4.606471 10.008043 38 1 0 1.453999 5.390177 12.100642 39 1 0 0.810636 6.248347 14.314407 40 1 0 0.399847 10.206143 12.672628 41 1 0 1.040004 9.333638 10.434140 42 1 0 4.724070 8.512399 5.047797 43 1 0 4.996676 6.803279 5.485418 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165810 0.000000 3 F 5.688237 5.453300 0.000000 4 O 2.796631 4.934604 4.253414 0.000000 5 H 2.791979 4.489926 4.579830 0.966635 0.000000 6 N 6.824432 5.039914 5.452061 4.138953 4.677780 7 N 6.491171 5.112194 3.475028 4.000719 4.634430 8 N 5.315173 5.243755 3.644829 2.866104 3.634927 9 N 2.607667 7.747126 4.758519 4.200068 4.229914 10 N 9.348802 14.776309 11.585219 11.713250 11.605723 11 C 7.237372 4.960980 4.670184 4.558162 5.107442 12 C 5.576606 5.188696 4.878763 2.997394 3.678941 13 C 4.260033 5.742624 3.001526 2.346753 3.194844 14 C 3.334712 4.910807 2.863494 1.412739 1.949574 15 C 4.568077 3.624007 2.371958 2.466283 2.536849 16 C 5.097268 2.351229 3.640170 2.778692 2.516763 17 C 6.407033 1.344980 4.109676 4.166953 3.852396 18 C 7.146628 2.375866 3.642445 5.061303 4.852460 19 C 6.762143 3.608050 2.376077 4.860778 4.831188 20 C 5.584874 4.095095 1.365150 3.766709 3.890598 21 C 2.823614 5.861180 2.881523 2.397230 2.674230 22 C 1.780497 6.743870 4.198088 2.863768 2.961902 23 C 1.694905 8.524864 6.625861 4.440527 4.364181 24 C 2.562663 8.665869 6.084607 4.896346 4.853521 25 C 3.992765 9.904020 7.081799 6.353053 6.285067 26 C 4.685437 11.029975 8.426934 7.304814 7.223909 27 C 6.063838 12.209494 9.440631 8.644231 8.551115 28 C 6.765383 12.378104 9.299974 9.129569 9.035382 29 C 6.314039 11.394052 8.104312 8.395537 8.312590 30 C 5.004190 10.124743 6.905443 7.010775 6.941808 31 C 8.189632 13.691944 10.542509 10.554026 10.451684 32 H 8.271037 5.178376 5.211230 5.570698 6.054033 33 H 5.032905 5.597025 5.503526 2.682117 3.360047 34 H 4.796424 2.563109 4.533753 2.419325 2.018561 35 H 8.148527 2.607295 4.547205 6.105598 5.836251 36 H 3.770636 6.150685 2.214893 3.379573 3.634404 37 H 2.430126 9.298840 7.695226 5.218070 5.098004 38 H 4.396483 11.095355 8.802781 7.149782 7.074901 39 H 6.755083 13.097020 10.463432 9.433227 9.335164 40 H 7.149828 11.722240 8.244597 9.026970 8.945137 41 H 4.952283 9.403110 5.973733 6.573738 6.519662 42 H 4.898653 6.198901 2.365050 3.300643 4.064142 43 H 3.909300 6.613710 3.929009 2.496515 3.443270 6 7 8 9 10 6 N 0.000000 7 N 2.263911 0.000000 8 N 2.188695 1.351466 0.000000 9 N 7.964838 6.877864 6.026934 0.000000 10 N 15.541757 14.297616 13.531019 7.600117 0.000000 11 C 1.359568 1.319962 2.079051 7.939213 15.453590 12 C 1.318637 2.208330 1.347855 6.791068 14.338300 13 C 3.586539 2.423697 1.437703 4.681548 12.120373 14 C 4.251591 3.340095 2.457514 3.772794 11.363486 15 C 4.221985 3.147261 2.839386 4.670830 12.083159 16 C 4.044334 3.635873 3.388292 5.633492 12.981766 17 C 4.624456 4.180617 4.332579 6.711471 13.829157 18 C 5.346740 4.372370 4.824795 6.960877 13.817722 19 C 5.423760 3.924431 4.406791 6.212041 13.003495 20 C 4.904275 3.280225 3.450613 5.076086 12.148397 21 C 5.695950 4.540556 3.755104 2.377895 9.923718 22 C 6.697133 5.793755 4.847524 1.339198 8.896423 23 C 8.472577 7.954929 6.833842 2.308458 7.765118 24 C 8.850629 7.978711 7.006382 1.342990 6.857355 25 C 10.270752 9.277228 8.365945 2.435487 5.387842 26 C 11.274570 10.433350 9.436655 3.712252 4.831045 27 C 12.593096 11.652592 10.705818 4.854221 3.507331 28 C 12.992714 11.840436 11.018089 5.056361 2.592705 29 C 12.139030 10.840876 10.122269 4.214652 3.511025 30 C 10.768100 9.523346 8.772961 2.830575 4.833343 31 C 14.396610 13.189078 12.399893 6.454448 1.162669 32 H 2.151032 2.098181 3.120982 8.863490 16.333220 33 H 2.150021 3.233357 2.132794 6.612409 14.075753 34 H 3.874588 4.035603 3.524046 5.828321 13.202816 35 H 6.143860 5.260415 5.827839 7.896500 14.515862 36 H 6.190577 4.680304 4.162848 2.552565 9.714620 37 H 9.214142 8.867325 7.691165 3.344595 7.698222 38 H 11.123268 10.484356 9.394150 4.066732 5.632811 39 H 13.398088 12.554329 11.556736 5.818725 3.485129 40 H 12.635016 11.193869 10.585823 4.856971 3.491266 41 H 10.163789 8.784261 8.143475 2.468761 5.655080 42 H 4.210948 2.493713 2.049654 4.760351 11.960222 43 H 4.010176 3.242140 2.081635 4.621767 11.898459 11 12 13 14 15 11 C 0.000000 12 C 2.086866 0.000000 13 C 3.456309 2.514492 0.000000 14 C 4.235570 3.199788 1.547528 0.000000 15 C 3.930759 3.575128 2.535991 1.566648 0.000000 16 C 3.974837 3.648871 3.529937 2.561223 1.397320 17 C 4.337577 4.582207 4.662919 3.837262 2.403384 18 C 4.713610 5.365194 5.054470 4.368449 2.802894 19 C 4.620031 5.260397 4.380771 3.839913 2.396510 20 C 4.228854 4.449000 3.132920 2.583393 1.395500 21 C 5.584339 4.610316 2.508435 1.473483 2.442325 22 C 6.769096 5.511844 3.575661 2.564071 3.640814 23 C 8.805228 7.212528 5.635778 4.736535 5.882107 24 C 8.973960 7.620129 5.684375 4.788061 5.792440 25 C 10.328975 9.045813 7.002893 6.153149 7.063392 26 C 11.440288 10.012833 8.092925 7.285423 8.287053 27 C 12.702376 11.338269 9.334678 8.545039 9.480083 28 C 12.960039 11.780155 9.620096 8.828978 9.617212 29 C 11.996544 10.977215 8.728638 7.927111 8.591627 30 C 10.655598 9.604682 7.389851 6.553985 7.259629 31 C 14.330837 13.189352 10.993681 10.223155 10.969906 32 H 1.081206 3.130271 4.443053 5.184849 4.668018 33 H 3.147185 1.079684 2.844468 3.318433 3.995468 34 H 4.169533 3.412841 3.751933 2.778945 2.175746 35 H 5.471699 6.307044 6.126735 5.453370 3.886975 36 H 5.845567 5.215326 2.927776 2.194551 2.681697 37 H 9.652074 7.948721 6.551151 5.686644 6.846472 38 H 11.414419 9.840037 8.106140 7.327012 8.434271 39 H 13.574294 12.124638 10.201341 9.433955 10.422126 40 H 12.385963 11.522236 9.203619 8.425110 8.954519 41 H 9.945587 9.059813 6.781463 5.942099 6.504279 42 H 3.745644 3.338132 1.087971 2.179944 2.842576 43 H 4.130047 2.791956 1.092991 2.155248 3.473908 16 17 18 19 20 16 C 0.000000 17 C 1.389113 0.000000 18 C 2.433462 1.400512 0.000000 19 C 2.765743 2.374742 1.375423 0.000000 20 C 2.405428 2.750223 2.397136 1.365093 0.000000 21 C 3.575222 4.727374 5.030224 4.288562 3.005813 22 C 4.542597 5.740851 6.164590 5.526590 4.314557 23 C 6.508431 7.735315 8.336703 7.850675 6.698152 24 C 6.613051 7.739531 8.113395 7.462463 6.338590 25 C 7.919317 8.963538 9.219174 8.505674 7.449491 26 C 9.070171 10.159055 10.504125 9.843949 8.769680 27 C 10.293575 11.323206 11.579283 10.875838 9.852973 28 C 10.504824 11.428833 11.518835 10.736100 9.797942 29 C 9.536274 10.387637 10.366220 9.528586 8.641148 30 C 8.205414 9.110259 9.156798 8.339618 7.389728 31 C 11.864739 12.743248 12.772636 11.970069 11.080717 32 H 4.611415 4.673278 4.871533 4.870732 4.751061 33 H 4.000282 5.089491 6.029801 5.973811 5.070649 34 H 1.083457 2.131574 3.400947 3.847425 3.402109 35 H 3.402838 2.150297 1.089352 2.173917 3.397295 36 H 3.972403 4.908792 4.903352 3.932435 2.700293 37 H 7.368632 8.601191 9.280770 8.863737 7.727999 38 H 9.133049 10.293079 10.771214 10.187549 9.068313 39 H 11.193856 12.252560 12.566424 11.895748 10.856683 40 H 9.934452 10.683146 10.523630 9.634003 8.841734 41 H 7.505861 8.333870 8.269897 7.396008 6.494964 42 H 4.046180 4.999449 5.092487 4.171218 2.932331 43 H 4.382003 5.609936 6.100830 5.449122 4.168701 21 22 23 24 25 21 C 0.000000 22 C 1.385645 0.000000 23 C 3.804635 2.433659 0.000000 24 C 3.532806 2.225682 1.397514 0.000000 25 C 4.804929 3.603103 2.547340 1.469762 0.000000 26 C 6.020062 4.728533 3.021399 2.507168 1.401873 27 C 7.217770 5.985741 4.404481 3.776873 2.422576 28 C 7.412234 6.328871 5.211820 4.264679 2.795141 29 C 6.470120 5.545449 4.960321 3.756491 2.422497 30 C 5.105101 4.160702 3.783414 2.477234 1.402479 31 C 8.791465 7.742863 6.616454 5.694694 4.225176 32 H 6.492954 7.729591 9.826534 9.944233 11.275667 33 H 4.644835 5.300803 6.691682 7.276370 8.726758 34 H 3.893016 4.636391 6.309853 6.641752 8.013138 35 H 6.066664 7.165239 9.293178 9.038059 10.086452 36 H 1.084503 2.091681 4.468413 3.871460 4.921373 37 H 4.853346 3.497749 1.081926 2.231913 2.932616 38 H 6.198453 4.840934 2.721693 2.743154 2.166005 39 H 8.154012 6.877472 5.065306 4.655936 3.408196 40 H 6.955010 6.189809 5.905797 4.626976 3.408367 41 H 4.474832 3.768337 4.051954 2.664938 2.148541 42 H 2.695483 3.876626 6.075560 5.884486 7.075900 43 H 2.826694 3.534037 5.249199 5.439696 6.761023 26 27 28 29 30 26 C 0.000000 27 C 1.386579 0.000000 28 C 2.410975 1.401832 0.000000 29 C 2.792788 2.430209 1.402180 0.000000 30 C 2.418891 2.793007 2.410997 1.386050 0.000000 31 C 3.717342 2.450564 1.430037 2.452869 3.718537 32 H 12.422606 13.664953 13.867452 12.855978 11.531725 33 H 9.581403 10.937663 11.496915 10.802815 9.428554 34 H 9.052968 10.331583 10.680784 9.823303 8.471591 35 H 11.376302 12.407720 12.288243 11.110333 9.952765 36 H 6.241334 7.312312 7.304135 6.218309 4.922132 37 H 2.890874 4.220031 5.258159 5.289804 4.299641 38 H 1.085352 2.132939 3.388492 3.877976 3.408859 39 H 2.151130 1.085043 2.157500 3.411499 3.878008 40 H 3.877913 3.411451 2.157738 1.085157 2.150768 41 H 3.397291 3.877650 3.399167 2.149606 1.084740 42 H 8.240858 9.397011 9.541183 8.559402 7.276809 43 H 7.724605 8.988194 9.390521 8.621053 7.296950 31 32 33 34 35 31 C 0.000000 32 H 15.222034 0.000000 33 H 12.918566 4.162577 0.000000 34 H 12.068045 4.891360 3.510479 0.000000 35 H 13.500516 5.454734 6.993622 4.273855 0.000000 36 H 8.620333 6.652890 5.423773 4.527006 5.885092 37 H 6.589842 10.690770 7.322735 7.062963 10.223401 38 H 4.581436 12.432496 9.303274 8.990239 11.676890 39 H 2.669664 14.558631 11.658809 11.166249 13.401581 40 H 2.673033 13.190230 11.434995 10.321215 11.204234 41 H 4.599416 10.772171 8.993273 7.884700 9.044259 42 H 10.865286 4.588048 3.834874 4.498515 6.126770 43 H 10.768708 5.159591 2.781851 4.405026 7.179875 36 37 38 39 40 36 H 0.000000 37 H 5.547977 0.000000 38 H 6.589585 2.238178 0.000000 39 H 8.311925 4.672779 2.459904 0.000000 40 H 6.548464 6.312908 4.963057 4.304455 0.000000 41 H 4.119865 4.777129 4.301105 4.962671 2.486342 42 H 2.697414 7.052348 8.377605 10.310721 8.927806 43 H 3.400235 6.078079 7.636007 9.786824 9.185113 41 42 43 41 H 0.000000 42 H 6.577193 0.000000 43 H 6.822596 1.785194 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3405265 0.0578782 0.0550395 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2816.3881037708 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2816.3431820093 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 : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.99D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-15847.chk" B after Tr= -0.000109 0.000034 0.000002 Rot= 1.000000 -0.000000 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= 36310323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 604. Iteration 1 A*A^-1 deviation from orthogonality is 2.56D-15 for 2403 1950. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 736. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 1758 1272. Error on total polarization charges = 0.00602 SCF Done: E(RAPFD) = -1753.57757938 A.U. after 7 cycles NFock= 7 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 0.000004478 -0.000003165 -0.000004215 2 9 0.000000375 0.000001499 0.000002533 3 9 0.000003223 0.000005085 0.000004821 4 8 -0.000000061 0.000002664 -0.000005659 5 1 0.000001478 0.000000279 0.000002301 6 7 -0.000000175 0.000000327 0.000007320 7 7 -0.000001270 0.000002528 -0.000000175 8 7 -0.000000514 0.000002459 0.000002113 9 7 0.000000073 -0.000002741 -0.000000437 10 7 -0.000001898 -0.000000927 0.000000287 11 6 -0.000001284 -0.000001776 -0.000000425 12 6 0.000000144 -0.000002218 -0.000007457 13 6 0.000000717 0.000002619 -0.000003089 14 6 0.000010267 -0.000012276 -0.000000878 15 6 -0.000003330 0.000008473 0.000001779 16 6 -0.000003656 -0.000003332 0.000000524 17 6 -0.000000672 -0.000006888 -0.000002002 18 6 -0.000000903 0.000003151 -0.000000048 19 6 0.000001219 0.000001112 0.000002114 20 6 -0.000008636 -0.000004687 -0.000008555 21 6 -0.000001823 0.000011265 0.000000841 22 6 -0.000005364 0.000001293 0.000002184 23 6 -0.000002436 -0.000000858 0.000007353 24 6 0.000003434 -0.000000228 -0.000006209 25 6 0.000000007 -0.000002464 0.000001056 26 6 0.000000413 0.000000157 0.000004214 27 6 0.000001945 -0.000004356 -0.000002527 28 6 -0.000003047 0.000002468 0.000004274 29 6 0.000001175 -0.000002294 -0.000003412 30 6 -0.000001382 0.000004583 0.000002397 31 6 0.000006202 -0.000000941 -0.000002024 32 1 -0.000000994 0.000000919 0.000001105 33 1 0.000000453 0.000000351 -0.000002201 34 1 0.000001499 0.000000104 0.000001110 35 1 -0.000000875 0.000000019 0.000000571 36 1 0.000000566 -0.000001222 0.000000747 37 1 0.000000803 0.000001757 -0.000000478 38 1 0.000001542 0.000000720 -0.000000082 39 1 0.000001138 -0.000000074 0.000000010 40 1 -0.000000031 -0.000000506 0.000000169 41 1 0.000000211 -0.000001079 0.000000673 42 1 -0.000001393 -0.000001567 0.000000373 43 1 -0.000001620 -0.000000233 -0.000000995 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012276 RMS 0.000003325 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000007866 RMS 0.000001795 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= -6.11D-09 DEPred=-5.18D-09 R= 1.18D+00 Trust test= 1.18D+00 RLast= 8.74D-04 DXMaxT set to 1.26D-01 ITU= 0 0 0 0 0 0 1 -1 1 0 1 -1 0 0 Eigenvalues --- 0.00216 0.00554 0.00756 0.00982 0.01196 Eigenvalues --- 0.01327 0.01527 0.01562 0.01667 0.01792 Eigenvalues --- 0.01825 0.01849 0.02027 0.02060 0.02062 Eigenvalues --- 0.02102 0.02124 0.02134 0.02157 0.02166 Eigenvalues --- 0.02167 0.02196 0.02199 0.02201 0.02205 Eigenvalues --- 0.02219 0.02293 0.02315 0.02349 0.02412 Eigenvalues --- 0.02453 0.02497 0.02526 0.03410 0.05185 Eigenvalues --- 0.05402 0.05549 0.06403 0.06590 0.07295 Eigenvalues --- 0.08091 0.08222 0.09287 0.12656 0.14037 Eigenvalues --- 0.15647 0.15931 0.15943 0.15995 0.16000 Eigenvalues --- 0.16001 0.16008 0.16013 0.16058 0.16218 Eigenvalues --- 0.16323 0.17274 0.19704 0.22043 0.22460 Eigenvalues --- 0.22952 0.23243 0.23463 0.23602 0.23808 Eigenvalues --- 0.24010 0.24477 0.24729 0.24920 0.24987 Eigenvalues --- 0.25067 0.25120 0.25899 0.26081 0.26520 Eigenvalues --- 0.27430 0.27802 0.30677 0.34239 0.34458 Eigenvalues --- 0.34532 0.34885 0.34987 0.35131 0.35276 Eigenvalues --- 0.35305 0.35359 0.35429 0.35523 0.35737 Eigenvalues --- 0.35913 0.35950 0.36278 0.36590 0.39991 Eigenvalues --- 0.41040 0.41344 0.41461 0.41854 0.42312 Eigenvalues --- 0.43585 0.43814 0.44546 0.45346 0.45727 Eigenvalues --- 0.46132 0.46525 0.46663 0.47357 0.48374 Eigenvalues --- 0.49428 0.51423 0.51911 0.52261 0.52845 Eigenvalues --- 0.53917 0.54712 0.55044 0.56495 0.57556 Eigenvalues --- 0.60358 0.69024 1.26229 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-2.39986416D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.83916 -0.83916 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00030518 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36465 0.00000 -0.00002 0.00001 -0.00001 3.36464 R2 3.20291 0.00001 0.00001 0.00001 0.00002 3.20292 R3 2.54164 -0.00000 0.00001 -0.00000 0.00000 2.54165 R4 2.57976 0.00001 -0.00002 0.00001 -0.00001 2.57975 R5 1.82668 -0.00000 0.00000 -0.00000 0.00000 1.82668 R6 2.66969 -0.00000 -0.00002 -0.00001 -0.00004 2.66965 R7 2.56921 -0.00000 -0.00001 0.00000 -0.00000 2.56921 R8 2.49186 -0.00001 0.00000 -0.00001 -0.00001 2.49186 R9 2.55390 -0.00000 0.00000 -0.00000 0.00000 2.55390 R10 2.49437 -0.00000 0.00000 -0.00000 0.00000 2.49437 R11 2.54708 0.00000 0.00000 0.00000 0.00001 2.54708 R12 2.71687 -0.00000 0.00001 -0.00001 -0.00000 2.71686 R13 2.53072 -0.00000 -0.00000 -0.00000 -0.00001 2.53071 R14 2.53788 -0.00000 0.00000 -0.00000 0.00000 2.53789 R15 2.19713 0.00000 -0.00000 0.00000 -0.00000 2.19712 R16 2.04318 -0.00000 0.00000 -0.00000 -0.00000 2.04318 R17 2.04031 -0.00000 -0.00000 0.00000 -0.00000 2.04031 R18 2.92440 -0.00000 0.00000 -0.00001 -0.00001 2.92439 R19 2.05597 -0.00000 -0.00000 -0.00000 -0.00001 2.05596 R20 2.06545 -0.00000 0.00000 0.00000 0.00000 2.06545 R21 2.96054 0.00000 0.00004 0.00001 0.00005 2.96059 R22 2.78448 0.00001 -0.00002 0.00002 0.00000 2.78448 R23 2.64055 0.00000 0.00000 -0.00000 0.00000 2.64055 R24 2.63711 0.00000 -0.00000 0.00000 -0.00000 2.63711 R25 2.62504 -0.00000 -0.00000 -0.00000 -0.00000 2.62504 R26 2.04744 -0.00000 -0.00000 -0.00000 -0.00000 2.04744 R27 2.64658 0.00000 -0.00000 0.00001 0.00001 2.64659 R28 2.59917 0.00000 -0.00000 -0.00000 -0.00000 2.59917 R29 2.05858 -0.00000 0.00000 -0.00000 0.00000 2.05858 R30 2.57965 -0.00000 0.00001 -0.00000 0.00000 2.57966 R31 2.61849 0.00000 0.00000 0.00001 0.00001 2.61850 R32 2.04941 -0.00000 0.00000 -0.00000 -0.00000 2.04941 R33 2.64092 -0.00000 -0.00000 -0.00001 -0.00001 2.64091 R34 2.04454 -0.00000 -0.00000 -0.00000 -0.00000 2.04454 R35 2.77745 0.00000 0.00000 0.00000 0.00001 2.77745 R36 2.64916 0.00000 0.00000 0.00000 0.00000 2.64916 R37 2.65030 0.00000 0.00000 0.00000 0.00000 2.65030 R38 2.62025 -0.00000 -0.00000 -0.00000 -0.00000 2.62025 R39 2.05102 -0.00000 0.00000 -0.00000 0.00000 2.05102 R40 2.64908 0.00000 -0.00000 0.00000 0.00000 2.64908 R41 2.05043 -0.00000 0.00000 -0.00000 0.00000 2.05043 R42 2.64974 0.00000 -0.00000 0.00000 -0.00000 2.64974 R43 2.70238 -0.00000 0.00000 -0.00000 -0.00000 2.70238 R44 2.61925 -0.00000 0.00000 -0.00000 -0.00000 2.61925 R45 2.05065 -0.00000 0.00000 -0.00000 0.00000 2.05065 R46 2.04986 -0.00000 -0.00000 -0.00000 -0.00000 2.04986 A1 1.55088 -0.00000 0.00000 0.00000 0.00000 1.55089 A2 1.89523 -0.00000 0.00001 -0.00000 0.00001 1.89524 A3 1.78660 0.00000 -0.00000 0.00000 0.00000 1.78660 A4 1.78365 -0.00000 0.00001 -0.00001 -0.00000 1.78365 A5 1.91622 0.00000 -0.00001 0.00001 -0.00000 1.91622 A6 2.10568 -0.00000 0.00001 -0.00001 -0.00000 2.10568 A7 2.25146 0.00000 -0.00000 -0.00001 -0.00001 2.25145 A8 1.95750 0.00000 -0.00000 0.00000 0.00000 1.95750 A9 2.01258 0.00000 -0.00000 0.00001 0.00000 2.01259 A10 2.15012 0.00000 -0.00000 0.00000 0.00000 2.15012 A11 2.12045 -0.00000 0.00001 -0.00001 -0.00000 2.12044 A12 1.92559 -0.00000 0.00001 -0.00001 -0.00000 1.92559 A13 2.21852 -0.00000 -0.00001 -0.00000 -0.00001 2.21851 A14 2.13907 0.00000 0.00000 0.00001 0.00001 2.13909 A15 1.93320 -0.00000 0.00001 -0.00001 -0.00000 1.93320 A16 1.87948 0.00000 0.00001 0.00001 0.00002 1.87950 A17 1.91874 -0.00000 -0.00000 -0.00001 -0.00001 1.91873 A18 1.92680 -0.00000 0.00000 0.00001 0.00001 1.92681 A19 1.88815 -0.00000 -0.00001 -0.00001 -0.00001 1.88813 A20 1.91771 0.00000 -0.00000 0.00001 0.00000 1.91771 A21 1.82902 -0.00000 0.00002 -0.00002 0.00000 1.82902 A22 1.94847 -0.00000 0.00002 -0.00003 -0.00002 1.94845 A23 1.95999 0.00000 0.00001 0.00004 0.00004 1.96003 A24 1.90315 0.00000 0.00000 0.00002 0.00002 1.90317 A25 1.95900 0.00000 0.00002 0.00003 0.00005 1.95904 A26 1.86514 -0.00001 -0.00006 -0.00003 -0.00009 1.86505 A27 2.08489 -0.00001 -0.00000 -0.00003 -0.00003 2.08486 A28 2.11722 0.00001 -0.00001 0.00003 0.00002 2.11724 A29 2.07561 0.00000 0.00001 0.00001 0.00002 2.07562 A30 2.08049 -0.00000 -0.00001 -0.00000 -0.00001 2.08048 A31 2.13046 -0.00000 0.00002 -0.00001 0.00000 2.13046 A32 2.06965 0.00000 -0.00001 0.00001 0.00000 2.06966 A33 2.07025 0.00000 -0.00000 0.00000 0.00000 2.07026 A34 2.09154 -0.00000 -0.00000 -0.00000 -0.00000 2.09154 A35 2.11987 -0.00000 0.00000 -0.00000 -0.00000 2.11987 A36 2.05288 0.00000 0.00000 0.00000 0.00001 2.05289 A37 2.07558 0.00000 0.00000 0.00000 0.00000 2.07558 A38 2.15288 -0.00000 -0.00001 -0.00000 -0.00001 2.15287 A39 2.12963 -0.00000 -0.00000 -0.00000 -0.00000 2.12963 A40 2.06735 0.00000 0.00000 0.00001 0.00001 2.06736 A41 2.11154 -0.00000 0.00000 -0.00001 -0.00000 2.11154 A42 2.10271 0.00000 -0.00001 -0.00000 -0.00001 2.10270 A43 2.22451 -0.00000 -0.00001 0.00001 0.00000 2.22451 A44 2.04830 0.00000 -0.00000 -0.00000 -0.00001 2.04829 A45 2.01036 0.00000 0.00001 -0.00001 0.00000 2.01037 A46 1.96607 -0.00000 0.00001 -0.00001 -0.00000 1.96607 A47 2.19469 0.00000 -0.00001 0.00001 -0.00000 2.19469 A48 2.12113 -0.00000 0.00001 -0.00001 0.00000 2.12114 A49 1.94724 -0.00000 -0.00001 -0.00001 -0.00001 1.94723 A50 2.10339 0.00000 0.00000 0.00001 0.00001 2.10339 A51 2.23237 -0.00000 0.00000 0.00000 0.00000 2.23237 A52 2.00300 0.00000 0.00000 0.00001 0.00001 2.00300 A53 2.09261 0.00000 -0.00000 -0.00000 -0.00000 2.09261 A54 2.18745 -0.00000 0.00000 -0.00000 -0.00000 2.18744 A55 2.12266 0.00000 -0.00001 0.00000 -0.00000 2.12265 A56 2.07995 0.00000 0.00000 -0.00000 0.00000 2.07996 A57 2.08057 -0.00000 0.00000 -0.00000 -0.00000 2.08057 A58 2.10549 0.00000 0.00000 0.00000 0.00000 2.10549 A59 2.10460 -0.00000 -0.00000 -0.00000 -0.00001 2.10459 A60 2.07301 0.00000 0.00000 0.00000 0.00001 2.07301 A61 2.08885 -0.00000 -0.00000 0.00000 -0.00000 2.08885 A62 2.10322 0.00000 0.00000 0.00000 0.00000 2.10322 A63 2.09110 -0.00000 0.00000 -0.00000 -0.00000 2.09110 A64 2.09706 -0.00000 0.00000 -0.00000 -0.00000 2.09706 A65 2.09165 0.00000 0.00000 0.00000 0.00000 2.09165 A66 2.09448 0.00000 -0.00000 0.00000 -0.00000 2.09448 A67 2.08911 0.00000 0.00000 0.00000 0.00000 2.08911 A68 2.09082 -0.00000 0.00000 -0.00000 -0.00000 2.09082 A69 2.10325 -0.00000 -0.00000 -0.00000 -0.00000 2.10325 A70 2.10527 -0.00000 -0.00000 -0.00000 -0.00000 2.10527 A71 2.07601 -0.00000 0.00000 -0.00000 0.00000 2.07601 A72 2.10190 0.00000 -0.00000 0.00000 0.00000 2.10191 A73 3.14049 -0.00000 0.00000 -0.00000 0.00000 3.14050 A74 3.14118 -0.00000 0.00007 -0.00011 -0.00004 3.14114 D1 -0.00592 0.00000 -0.00005 0.00006 0.00001 -0.00591 D2 3.08156 -0.00000 -0.00001 -0.00000 -0.00002 3.08154 D3 -0.00177 -0.00000 0.00005 -0.00006 -0.00001 -0.00178 D4 3.12030 -0.00000 0.00001 -0.00003 -0.00002 3.12027 D5 -2.88400 -0.00000 0.00002 -0.00005 -0.00004 -2.88403 D6 -0.82638 0.00000 0.00004 -0.00006 -0.00002 -0.82640 D7 1.26806 -0.00000 -0.00002 -0.00010 -0.00012 1.26794 D8 0.00423 0.00000 -0.00006 0.00006 -0.00000 0.00423 D9 3.13746 0.00000 0.00000 -0.00000 0.00000 3.13746 D10 -0.01248 -0.00000 0.00003 -0.00004 -0.00002 -0.01249 D11 3.12823 -0.00000 0.00003 -0.00001 0.00002 3.12825 D12 -0.01310 -0.00000 -0.00004 0.00002 -0.00003 -0.01313 D13 -3.01747 -0.00000 0.00003 0.00003 0.00006 -3.01741 D14 0.00549 -0.00000 0.00006 -0.00005 0.00002 0.00550 D15 -3.12790 0.00000 0.00000 0.00001 0.00001 -3.12788 D16 0.01698 0.00000 0.00001 0.00002 0.00003 0.01701 D17 -3.12378 -0.00000 0.00000 -0.00001 -0.00001 -3.12378 D18 3.00656 0.00000 -0.00007 0.00001 -0.00006 3.00650 D19 -0.13420 -0.00000 -0.00008 -0.00002 -0.00010 -0.13430 D20 1.73608 -0.00000 -0.00010 -0.00003 -0.00013 1.73595 D21 -0.37239 -0.00000 -0.00011 -0.00004 -0.00015 -0.37254 D22 -2.46133 -0.00000 -0.00011 -0.00005 -0.00016 -2.46149 D23 -1.23912 -0.00000 -0.00001 -0.00002 -0.00004 -1.23916 D24 2.93559 -0.00000 -0.00002 -0.00003 -0.00005 2.93554 D25 0.84665 -0.00000 -0.00002 -0.00004 -0.00006 0.84659 D26 0.01224 -0.00000 0.00003 -0.00005 -0.00002 0.01222 D27 -3.07782 0.00000 0.00000 0.00001 0.00001 -3.07781 D28 -0.01394 0.00000 0.00000 0.00001 0.00001 -0.01393 D29 -3.13893 0.00000 0.00001 0.00003 0.00003 -3.13890 D30 1.20751 -0.00000 0.00005 -0.00007 -0.00001 1.20750 D31 -0.88071 -0.00000 0.00002 -0.00002 -0.00000 -0.88072 D32 -2.94390 0.00000 0.00009 -0.00002 0.00007 -2.94383 D33 -2.99550 -0.00000 0.00007 -0.00006 0.00001 -2.99549 D34 1.19946 -0.00000 0.00004 -0.00001 0.00002 1.19948 D35 -0.86373 0.00000 0.00010 -0.00001 0.00009 -0.86364 D36 -0.89655 -0.00000 0.00006 -0.00005 0.00001 -0.89654 D37 -2.98478 -0.00000 0.00003 -0.00000 0.00002 -2.98475 D38 1.23522 0.00000 0.00009 0.00000 0.00009 1.23532 D39 -0.08902 0.00000 0.00005 0.00004 0.00009 -0.08893 D40 -3.11721 0.00000 0.00004 0.00003 0.00007 -3.11714 D41 1.92357 -0.00000 0.00008 0.00001 0.00009 1.92366 D42 -1.10463 -0.00000 0.00008 -0.00000 0.00008 -1.10455 D43 -2.23838 0.00000 0.00007 0.00004 0.00011 -2.23827 D44 1.01661 0.00000 0.00006 0.00003 0.00009 1.01670 D45 0.12720 0.00000 -0.00022 0.00003 -0.00019 0.12701 D46 -3.00809 0.00000 -0.00014 0.00005 -0.00009 -3.00818 D47 -1.92826 0.00000 -0.00027 0.00002 -0.00025 -1.92851 D48 1.21964 0.00000 -0.00019 0.00004 -0.00015 1.21948 D49 2.26939 -0.00000 -0.00024 -0.00001 -0.00025 2.26914 D50 -0.86590 -0.00000 -0.00016 0.00001 -0.00015 -0.86605 D51 -3.05820 0.00000 0.00001 0.00001 0.00001 -3.05818 D52 0.00512 -0.00000 -0.00002 -0.00001 -0.00003 0.00509 D53 -0.02729 0.00000 0.00001 0.00002 0.00003 -0.02725 D54 3.03603 0.00000 -0.00002 0.00001 -0.00001 3.03602 D55 0.02782 -0.00000 0.00004 -0.00005 -0.00001 0.02781 D56 3.10955 -0.00000 0.00002 -0.00001 0.00001 3.10956 D57 -3.00096 -0.00000 0.00003 -0.00006 -0.00002 -3.00099 D58 0.08077 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0.00002 -0.00002 3.13323 D77 -3.11097 0.00000 0.00001 0.00001 0.00002 -3.11096 D78 0.01298 -0.00000 0.00000 -0.00001 -0.00001 0.01297 D79 -2.97138 0.00000 0.00015 0.00005 0.00020 -2.97118 D80 0.16826 0.00000 0.00015 0.00005 0.00020 0.16846 D81 0.18870 0.00000 0.00015 0.00007 0.00022 0.18891 D82 -2.95485 0.00000 0.00015 0.00007 0.00022 -2.95463 D83 -3.13675 0.00000 0.00000 0.00001 0.00001 -3.13674 D84 0.01959 0.00000 0.00002 0.00001 0.00003 0.01962 D85 0.00679 0.00000 0.00000 0.00001 0.00001 0.00680 D86 -3.12005 0.00000 0.00002 0.00001 0.00003 -3.12003 D87 3.13712 -0.00000 -0.00000 -0.00001 -0.00001 3.13711 D88 -0.00279 -0.00000 -0.00000 -0.00001 -0.00001 -0.00280 D89 -0.00637 -0.00000 -0.00001 -0.00001 -0.00001 -0.00638 D90 3.13690 -0.00000 -0.00000 -0.00000 -0.00001 3.13690 D91 -0.00240 -0.00000 0.00000 -0.00000 -0.00000 -0.00240 D92 -3.13885 0.00000 0.00000 0.00000 0.00000 -3.13885 D93 3.12471 -0.00000 -0.00001 -0.00001 -0.00002 3.12469 D94 -0.01175 -0.00000 -0.00001 -0.00000 -0.00001 -0.01176 D95 -0.00249 -0.00000 -0.00001 -0.00000 -0.00001 -0.00250 D96 3.14153 0.00000 -0.00000 0.00000 -0.00000 3.14153 D97 3.13400 -0.00000 -0.00001 -0.00000 -0.00001 3.13399 D98 -0.00516 0.00000 -0.00001 -0.00000 -0.00001 -0.00517 D99 0.00290 -0.00000 0.00001 -0.00000 0.00000 0.00291 D100 -3.14034 0.00000 0.00000 0.00000 0.00000 -3.14034 D101 -3.14113 -0.00000 0.00000 -0.00000 0.00000 -3.14113 D102 -0.00119 -0.00000 -0.00000 -0.00000 -0.00000 -0.00119 D103 0.00157 0.00000 0.00000 0.00000 0.00000 0.00158 D104 3.14146 0.00000 -0.00000 0.00000 0.00000 3.14146 D105 -3.13836 0.00000 0.00000 0.00000 0.00001 -3.13835 D106 0.00153 -0.00000 0.00000 -0.00000 0.00000 0.00153 Item Value Threshold Converged? Maximum Force 0.000008 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.001164 0.000006 NO RMS Displacement 0.000305 0.000004 NO Predicted change in Energy=-2.976113D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.188504 5.322396 7.766468 2 9 0 -0.088667 7.407762 1.300419 3 9 0 3.017730 10.138149 4.854826 4 8 0 2.704323 5.902234 5.079617 5 1 0 1.752091 5.740564 5.040836 6 7 0 4.801224 6.207428 1.524297 7 7 0 4.796606 8.213856 2.572874 8 7 0 4.682248 7.207413 3.467555 9 7 0 1.888286 7.704177 8.784736 10 7 0 -0.104833 9.175547 15.969751 11 6 0 4.868335 7.561876 1.427414 12 6 0 4.674369 6.023238 2.823827 13 6 0 4.421899 7.485315 4.853910 14 6 0 2.921014 7.294679 5.179216 15 6 0 2.066422 8.088593 4.133344 16 6 0 1.310043 7.387888 3.190259 17 6 0 0.634090 8.094192 2.203420 18 6 0 0.634905 9.494442 2.176179 19 6 0 1.422901 10.149643 3.093544 20 6 0 2.147216 9.478345 4.035993 21 6 0 2.567079 7.821955 6.508825 22 6 0 2.206421 7.097848 7.633825 23 6 0 1.755201 5.482437 9.397225 24 6 0 1.645802 6.824761 9.770361 25 6 0 1.277066 7.307596 11.108687 26 6 0 1.212901 6.442783 12.210154 27 6 0 0.857125 6.919212 13.462765 28 6 0 0.561532 8.279292 13.629922 29 6 0 0.628296 9.154164 12.536190 30 6 0 0.984530 8.667420 11.288268 31 6 0 0.194147 8.774323 14.920262 32 1 0 4.980591 8.083193 0.486865 33 1 0 4.574923 5.081038 3.341598 34 1 0 1.289559 6.305078 3.158949 35 1 0 -0.025733 10.008187 1.478817 36 1 0 2.580016 8.898709 6.637586 37 1 0 1.581425 4.606474 10.008004 38 1 0 1.454169 5.390265 12.100671 39 1 0 0.810592 6.248455 14.314375 40 1 0 0.399415 10.206127 12.672398 41 1 0 1.039781 9.333600 10.433978 42 1 0 4.724441 8.512255 5.047659 43 1 0 4.997016 6.803090 5.485130 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165477 0.000000 3 F 5.688300 5.453304 0.000000 4 O 2.796686 4.934547 4.253437 0.000000 5 H 2.791844 4.489840 4.579868 0.966637 0.000000 6 N 6.824536 5.040036 5.451958 4.138894 4.677737 7 N 6.491237 5.112223 3.474853 4.000626 4.634338 8 N 5.315327 5.243878 3.644770 2.866082 3.634925 9 N 2.607659 7.746691 4.758577 4.200098 4.229789 10 N 9.348798 14.775474 11.585274 11.713281 11.605535 11 C 7.237428 4.961023 4.670018 4.558064 5.107345 12 C 5.576774 5.188853 4.878719 2.997384 3.678960 13 C 4.260197 5.742693 3.001536 2.346734 3.194836 14 C 3.334719 4.910808 2.863548 1.412720 1.949565 15 C 4.567969 3.624004 2.371962 2.466275 2.536845 16 C 5.097023 2.351230 3.640180 2.778643 2.516688 17 C 6.406760 1.344982 4.109678 4.166900 3.852327 18 C 7.146396 2.375867 3.642439 5.061265 4.852419 19 C 6.762003 3.608053 2.376074 4.860763 4.831179 20 C 5.584806 4.095102 1.365145 3.766708 3.890609 21 C 2.823611 5.861061 2.881589 2.397248 2.674207 22 C 1.780490 6.743554 4.198153 2.863805 2.961795 23 C 1.694914 8.524377 6.625936 4.440586 4.364031 24 C 2.562658 8.665345 6.084671 4.896387 4.853369 25 C 3.992764 9.903403 7.081858 6.353092 6.284906 26 C 4.685447 11.029397 8.426980 7.304867 7.223777 27 C 6.063843 12.208844 9.440678 8.644279 8.550968 28 C 6.765380 12.377358 9.300031 9.129604 9.035207 29 C 6.314027 11.393266 8.104380 8.395559 8.312395 30 C 5.004180 10.124012 6.905514 7.010798 6.941616 31 C 8.189629 13.691150 10.542564 10.554059 10.451503 32 H 8.271056 5.178364 5.211021 5.570579 6.053906 33 H 5.033163 5.597243 5.503551 2.682204 3.360174 34 H 4.796144 2.563115 4.533763 2.419257 2.018443 35 H 8.148254 2.607296 4.547196 6.105556 5.836201 36 H 3.770633 6.150622 2.214958 3.379583 3.634411 37 H 2.430138 9.298305 7.695300 5.218131 5.097847 38 H 4.396495 11.094868 8.802806 7.149839 7.074796 39 H 6.755095 13.096401 10.463472 9.433283 9.335036 40 H 7.149813 11.721390 8.244673 9.026983 8.944927 41 H 4.952266 9.402349 5.973820 6.573748 6.519454 42 H 4.898786 6.199010 2.365074 3.300622 4.064133 43 H 3.909565 6.613744 3.929055 2.496482 3.443239 6 7 8 9 10 6 N 0.000000 7 N 2.263911 0.000000 8 N 2.188694 1.351466 0.000000 9 N 7.964889 6.877887 6.027057 0.000000 10 N 15.541888 14.297737 13.531245 7.600124 0.000000 11 C 1.359567 1.319962 2.079050 7.939214 15.453669 12 C 1.318634 2.208332 1.347858 6.791190 14.338520 13 C 3.586531 2.423696 1.437703 4.681719 12.120648 14 C 4.251557 3.340022 2.457507 3.772797 11.363497 15 C 4.221972 3.147167 2.839418 4.670649 12.082895 16 C 4.044411 3.635864 3.388397 5.633168 12.981256 17 C 4.624510 4.180592 4.332667 6.711099 13.828493 18 C 5.346740 4.372301 4.824846 6.960535 13.817074 19 C 5.423714 3.924316 4.406807 6.211808 13.003059 20 C 4.904210 3.280079 3.450600 5.075951 12.148168 21 C 5.695930 4.540494 3.755119 2.377899 9.923732 22 C 6.697178 5.793769 4.847631 1.339194 8.896426 23 C 8.472713 7.955034 6.834042 2.308459 7.765107 24 C 8.850727 7.978783 7.006554 1.342992 6.857357 25 C 10.270861 9.277315 8.366133 2.435490 5.387841 26 C 11.274706 10.433447 9.436846 3.712243 4.831045 27 C 12.593236 11.652697 10.706019 4.854217 3.507334 28 C 12.992836 11.840543 11.018300 5.056368 2.592704 29 C 12.139126 10.840971 10.122475 4.214670 3.511022 30 C 10.768187 9.523431 8.773157 2.830597 4.833341 31 C 14.396735 13.189190 12.400111 6.454455 1.162668 32 H 2.151030 2.098179 3.120979 8.863446 16.333234 33 H 2.150011 3.233362 2.132804 6.612612 14.076057 34 H 3.874714 4.035628 3.524171 5.827987 13.202294 35 H 6.143887 5.260374 5.827907 7.896099 14.515052 36 H 6.190516 4.680190 4.162806 2.552577 9.714646 37 H 9.214306 8.867455 7.691388 3.344595 7.698203 38 H 11.123409 10.484440 9.394318 4.066703 5.632817 39 H 13.398243 12.554440 11.556938 5.818716 3.485132 40 H 12.635098 11.193964 10.586032 4.856996 3.491260 41 H 10.163850 8.784334 8.143666 2.468801 5.655077 42 H 4.210963 2.493755 2.049663 4.760516 11.960515 43 H 4.010156 3.242170 2.081626 4.622073 11.898936 11 12 13 14 15 11 C 0.000000 12 C 2.086863 0.000000 13 C 3.456304 2.514488 0.000000 14 C 4.235500 3.199792 1.547521 0.000000 15 C 3.930674 3.575180 2.536027 1.566677 0.000000 16 C 3.974838 3.649004 3.529997 2.561223 1.397321 17 C 4.337554 4.582315 4.662974 3.837265 2.403375 18 C 4.713532 5.365256 5.054519 4.368465 2.802882 19 C 4.619907 5.260420 4.380813 3.839947 2.396504 20 C 4.228714 4.449002 3.132944 2.583432 1.395499 21 C 5.584277 4.610343 2.508471 1.473483 2.442266 22 C 6.769095 5.511954 3.575808 2.564078 3.640680 23 C 8.805314 7.212737 5.636002 4.736554 5.881952 24 C 8.974008 7.620302 5.684589 4.788070 5.792250 25 C 10.329032 9.046002 7.003127 6.153158 7.063175 26 C 11.440369 10.013037 8.093137 7.285429 8.286860 27 C 12.702460 11.338480 9.334907 8.545046 9.479871 28 C 12.960109 11.780361 9.620355 8.828990 9.616968 29 C 11.996591 10.977404 8.728913 7.927125 8.591361 30 C 10.655637 9.604862 7.390118 6.554000 7.259371 31 C 14.330910 13.189564 10.993947 10.223167 10.969651 32 H 1.081205 3.130268 4.443047 5.184762 4.667892 33 H 3.147181 1.079683 2.844477 3.318502 3.995600 34 H 4.169579 3.413016 3.751987 2.778926 2.175749 35 H 5.471652 6.307125 6.126791 5.453384 3.886961 36 H 5.845461 5.215305 2.927750 2.194547 2.681660 37 H 9.652186 7.948957 6.551390 5.686663 6.846313 38 H 11.414501 9.840233 8.106307 7.327003 8.434106 39 H 13.574391 12.124858 10.201557 9.433960 10.421930 40 H 12.385999 11.522420 9.203910 8.425128 8.954235 41 H 9.945603 9.059975 6.781744 5.942119 6.504002 42 H 3.745677 3.338135 1.087968 2.179942 2.842627 43 H 4.130057 2.791918 1.092991 2.155232 3.473935 16 17 18 19 20 16 C 0.000000 17 C 1.389111 0.000000 18 C 2.433463 1.400515 0.000000 19 C 2.765752 2.374747 1.375422 0.000000 20 C 2.405439 2.750228 2.397135 1.365095 0.000000 21 C 3.575113 4.727269 5.030143 4.288522 3.005796 22 C 4.542345 5.740578 6.164352 5.526438 4.314472 23 C 6.508098 7.734921 8.336352 7.850454 6.698042 24 C 6.612684 7.739097 8.112997 7.462199 6.338446 25 C 7.918903 8.963031 9.218696 8.505352 7.449315 26 C 9.069794 10.158588 10.503683 9.843652 8.769520 27 C 10.293161 11.322685 11.578784 10.875502 9.852793 28 C 10.504353 11.428232 11.518256 10.735708 9.797734 29 C 9.535771 10.386997 10.365600 9.528165 8.640923 30 C 8.204932 9.109658 9.156220 8.339224 7.389514 31 C 11.864248 12.742613 12.772020 11.969653 11.080497 32 H 4.611368 4.673195 4.871385 4.870539 4.750871 33 H 4.000488 5.089667 6.029932 5.973904 5.070725 34 H 1.083456 2.131574 3.400949 3.847433 3.402118 35 H 3.402837 2.150300 1.089353 2.173912 3.397292 36 H 3.972339 4.908738 4.903316 3.932428 2.700292 37 H 7.368280 8.600765 9.280389 8.863499 7.727882 38 H 9.132728 10.292684 10.770841 10.187296 9.068172 39 H 11.193467 12.252067 12.565950 11.895429 10.856513 40 H 9.933916 10.682455 10.522955 9.633544 8.841491 41 H 7.505352 8.333236 8.269284 7.395585 6.494734 42 H 4.046264 4.999544 5.092582 4.171303 2.932385 43 H 4.382031 5.609963 6.100864 5.449165 4.168734 21 22 23 24 25 21 C 0.000000 22 C 1.385652 0.000000 23 C 3.804648 2.433666 0.000000 24 C 3.532813 2.225681 1.397509 0.000000 25 C 4.804938 3.603104 2.547336 1.469765 0.000000 26 C 6.020055 4.728528 3.021410 2.507169 1.401874 27 C 7.217768 5.985737 4.404484 3.776874 2.422577 28 C 7.412247 6.328874 5.211810 4.264682 2.795141 29 C 6.470146 5.545457 4.960302 3.756494 2.422495 30 C 5.105130 4.160712 3.783397 2.477239 1.402479 31 C 8.791478 7.742866 6.616444 5.694696 4.225175 32 H 6.492864 7.729551 9.826575 9.944233 11.275670 33 H 4.644931 5.300994 6.691978 7.276628 8.727032 34 H 3.892896 4.636123 6.309489 6.641367 8.012710 35 H 6.066570 7.164965 9.292757 9.037585 10.085875 36 H 1.084503 2.091689 4.468427 3.871472 4.921387 37 H 4.853358 3.497755 1.081924 2.231909 2.932610 38 H 6.198422 4.840913 2.721716 2.743145 2.166001 39 H 8.154003 6.877467 5.065316 4.655938 3.408199 40 H 6.955047 6.189822 5.905774 4.626979 3.408365 41 H 4.474879 3.768355 4.051930 2.664943 2.148541 42 H 2.695501 3.876754 6.075764 5.884689 7.076132 43 H 2.826770 3.534287 5.249569 5.440065 6.761430 26 27 28 29 30 26 C 0.000000 27 C 1.386577 0.000000 28 C 2.410973 1.401833 0.000000 29 C 2.792785 2.430209 1.402180 0.000000 30 C 2.418892 2.793010 2.410999 1.386049 0.000000 31 C 3.717341 2.450566 1.430036 2.452868 3.718536 32 H 12.422638 13.664985 13.867461 12.855959 11.531701 33 H 9.581692 10.937958 11.497206 10.803089 9.428819 34 H 9.052577 10.331156 10.680301 9.822790 8.471099 35 H 11.375760 12.407104 12.287527 11.109573 9.952066 36 H 6.241321 7.312307 7.304157 6.218359 4.922185 37 H 2.890900 4.220041 5.258143 5.289770 4.299610 38 H 1.085353 2.132941 3.388493 3.877973 3.408857 39 H 2.151130 1.085043 2.157500 3.411498 3.878011 40 H 3.877911 3.411451 2.157737 1.085157 2.150767 41 H 3.397292 3.877652 3.399168 2.149607 1.084739 42 H 8.241053 9.397230 9.541453 8.559705 7.277101 43 H 7.724978 8.988595 9.390970 8.621525 7.297409 31 32 33 34 35 31 C 0.000000 32 H 15.222045 0.000000 33 H 12.918862 4.162571 0.000000 34 H 12.067542 4.891364 3.510733 0.000000 35 H 13.499749 5.454617 6.993767 4.273857 0.000000 36 H 8.620357 6.652759 5.423818 4.526932 5.885046 37 H 6.589824 10.690836 7.323060 7.062577 10.222940 38 H 4.581440 12.432538 9.303553 8.989904 11.676434 39 H 2.669665 14.558681 11.659112 11.165847 13.400992 40 H 2.673030 13.190195 11.435263 10.320671 11.203401 41 H 4.599416 10.772120 8.993519 7.884186 9.043523 42 H 10.865566 4.588088 3.834873 4.498585 6.126875 43 H 10.769169 5.159611 2.781790 4.405039 7.179916 36 37 38 39 40 36 H 0.000000 37 H 5.547988 0.000000 38 H 6.589538 2.238254 0.000000 39 H 8.311906 4.672806 2.459911 0.000000 40 H 6.548536 6.312865 4.963054 4.304454 0.000000 41 H 4.119957 4.777087 4.301102 4.962673 2.486342 42 H 2.697364 7.052566 8.377737 10.310918 8.928141 43 H 3.400244 6.078467 7.636309 9.787202 9.185609 41 42 43 41 H 0.000000 42 H 6.577519 0.000000 43 H 6.823070 1.785196 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3405143 0.0578798 0.0550408 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2816.3947306219 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2816.3498086449 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 : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.99D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-15847.chk" B after Tr= -0.000041 0.000040 -0.000008 Rot= 1.000000 -0.000001 0.000001 0.000003 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36310323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 20. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 2419 2177. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 239. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2786 1284. Error on total polarization charges = 0.00602 SCF Done: E(RAPFD) = -1753.57757938 A.U. after 7 cycles NFock= 7 Conv=0.40D-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 0.000002851 -0.000005562 -0.000001407 2 9 0.000001581 0.000001981 0.000003239 3 9 0.000004896 0.000002558 0.000005160 4 8 -0.000003284 -0.000006115 -0.000001532 5 1 0.000003784 0.000000093 0.000001774 6 7 -0.000000288 -0.000000257 0.000004731 7 7 0.000001846 0.000001387 -0.000000465 8 7 -0.000005424 0.000000966 0.000001856 9 7 0.000000269 -0.000001211 -0.000000162 10 7 -0.000000578 -0.000000502 0.000001312 11 6 -0.000002150 0.000000575 -0.000001066 12 6 0.000003087 -0.000001272 -0.000005435 13 6 0.000000011 0.000000819 -0.000001359 14 6 0.000006587 0.000001431 -0.000004187 15 6 0.000000646 0.000003206 0.000006239 16 6 -0.000002724 0.000000191 -0.000002304 17 6 -0.000003166 -0.000007527 -0.000003510 18 6 -0.000001456 0.000003836 0.000000492 19 6 0.000002387 -0.000000627 0.000001841 20 6 -0.000010554 -0.000003455 -0.000008283 21 6 -0.000001529 0.000006316 0.000000539 22 6 -0.000002927 0.000003376 0.000001709 23 6 -0.000001198 -0.000000148 0.000002902 24 6 0.000002526 0.000001102 -0.000003653 25 6 0.000000561 -0.000002584 0.000000977 26 6 0.000000978 -0.000000390 0.000001490 27 6 0.000001418 -0.000003031 -0.000000923 28 6 -0.000001277 0.000001757 0.000003796 29 6 0.000000822 -0.000000825 -0.000002548 30 6 -0.000001088 0.000002623 0.000001565 31 6 0.000003373 -0.000001457 -0.000003098 32 1 -0.000001059 0.000001025 0.000000672 33 1 -0.000000277 0.000000974 -0.000000956 34 1 0.000000772 0.000000687 0.000000378 35 1 -0.000000969 -0.000000674 0.000000556 36 1 -0.000000330 -0.000000354 0.000000390 37 1 0.000000758 0.000000772 -0.000000199 38 1 0.000001383 0.000000412 0.000000052 39 1 0.000001258 -0.000000132 -0.000000285 40 1 0.000000110 -0.000000669 0.000000192 41 1 0.000000114 -0.000000722 0.000000427 42 1 -0.000000639 0.000000341 -0.000000055 43 1 -0.000001103 0.000001087 -0.000000862 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010554 RMS 0.000002669 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000007916 RMS 0.000001379 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= -3.96D-09 DEPred=-2.98D-09 R= 1.33D+00 Trust test= 1.33D+00 RLast= 8.28D-04 DXMaxT set to 1.26D-01 ITU= 0 0 0 0 0 0 0 1 -1 1 0 1 -1 0 0 Eigenvalues --- 0.00194 0.00559 0.00617 0.00968 0.01219 Eigenvalues --- 0.01324 0.01525 0.01574 0.01720 0.01792 Eigenvalues --- 0.01826 0.01844 0.02027 0.02056 0.02062 Eigenvalues --- 0.02103 0.02124 0.02132 0.02152 0.02166 Eigenvalues --- 0.02167 0.02192 0.02197 0.02200 0.02204 Eigenvalues --- 0.02213 0.02250 0.02313 0.02358 0.02417 Eigenvalues --- 0.02468 0.02516 0.02541 0.03476 0.05292 Eigenvalues --- 0.05388 0.05547 0.06361 0.06455 0.07365 Eigenvalues --- 0.08127 0.08229 0.09258 0.12647 0.14047 Eigenvalues --- 0.15672 0.15861 0.15920 0.15989 0.16000 Eigenvalues --- 0.16001 0.16008 0.16012 0.16059 0.16204 Eigenvalues --- 0.16297 0.17284 0.20175 0.22035 0.22477 Eigenvalues --- 0.22959 0.23338 0.23552 0.23601 0.23835 Eigenvalues --- 0.24015 0.24488 0.24847 0.24913 0.24993 Eigenvalues --- 0.25059 0.25160 0.25899 0.26218 0.26544 Eigenvalues --- 0.27530 0.28171 0.31352 0.34101 0.34436 Eigenvalues --- 0.34568 0.34897 0.35070 0.35139 0.35275 Eigenvalues --- 0.35306 0.35366 0.35423 0.35515 0.35748 Eigenvalues --- 0.35914 0.35951 0.36424 0.36515 0.40002 Eigenvalues --- 0.41061 0.41357 0.41781 0.42314 0.42603 Eigenvalues --- 0.43730 0.44109 0.44722 0.45382 0.45859 Eigenvalues --- 0.46152 0.46529 0.46886 0.47742 0.48429 Eigenvalues --- 0.49036 0.51253 0.51677 0.52261 0.52858 Eigenvalues --- 0.53956 0.54693 0.55609 0.56378 0.58700 Eigenvalues --- 0.60381 0.67862 1.26338 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-1.23259524D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.76110 -0.76110 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00025522 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 3.36464 0.00000 -0.00001 0.00002 0.00001 3.36464 R2 3.20292 0.00000 0.00001 -0.00000 0.00001 3.20293 R3 2.54165 -0.00000 0.00000 -0.00001 -0.00000 2.54164 R4 2.57975 0.00001 -0.00001 0.00001 0.00001 2.57976 R5 1.82668 -0.00000 0.00000 -0.00000 -0.00000 1.82668 R6 2.66965 0.00001 -0.00003 0.00002 -0.00001 2.66964 R7 2.56921 0.00000 -0.00000 0.00000 -0.00000 2.56921 R8 2.49186 -0.00000 -0.00000 -0.00000 -0.00001 2.49185 R9 2.55390 -0.00000 0.00000 0.00000 0.00000 2.55390 R10 2.49437 -0.00000 0.00000 -0.00000 -0.00000 2.49437 R11 2.54708 0.00000 0.00000 0.00000 0.00001 2.54709 R12 2.71686 -0.00000 -0.00000 -0.00000 -0.00000 2.71686 R13 2.53071 -0.00000 -0.00001 -0.00000 -0.00001 2.53070 R14 2.53789 -0.00000 0.00000 -0.00000 -0.00000 2.53789 R15 2.19712 0.00000 -0.00000 0.00000 0.00000 2.19713 R16 2.04318 -0.00000 -0.00000 -0.00000 -0.00000 2.04318 R17 2.04031 -0.00000 -0.00000 -0.00000 -0.00000 2.04031 R18 2.92439 -0.00000 -0.00001 -0.00001 -0.00002 2.92437 R19 2.05596 -0.00000 -0.00000 0.00000 -0.00000 2.05596 R20 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R21 2.96059 0.00000 0.00004 -0.00001 0.00003 2.96062 R22 2.78448 0.00000 0.00000 0.00001 0.00001 2.78448 R23 2.64055 0.00000 0.00000 0.00001 0.00001 2.64056 R24 2.63711 -0.00000 -0.00000 -0.00001 -0.00001 2.63710 R25 2.62504 -0.00000 -0.00000 0.00000 -0.00000 2.62504 R26 2.04744 -0.00000 -0.00000 -0.00000 -0.00000 2.04743 R27 2.64659 0.00000 0.00000 0.00000 0.00001 2.64660 R28 2.59917 0.00000 -0.00000 0.00000 -0.00000 2.59917 R29 2.05858 -0.00000 0.00000 -0.00000 -0.00000 2.05858 R30 2.57966 -0.00000 0.00000 -0.00000 -0.00000 2.57965 R31 2.61850 0.00000 0.00001 -0.00000 0.00001 2.61851 R32 2.04941 -0.00000 -0.00000 -0.00000 -0.00000 2.04941 R33 2.64091 -0.00000 -0.00001 0.00000 -0.00001 2.64090 R34 2.04454 -0.00000 -0.00000 0.00000 -0.00000 2.04454 R35 2.77745 0.00000 0.00000 -0.00000 0.00000 2.77746 R36 2.64916 0.00000 0.00000 -0.00000 -0.00000 2.64916 R37 2.65030 0.00000 0.00000 0.00000 0.00000 2.65030 R38 2.62025 -0.00000 -0.00000 -0.00000 -0.00000 2.62025 R39 2.05102 -0.00000 0.00000 0.00000 0.00000 2.05102 R40 2.64908 0.00000 0.00000 0.00000 0.00000 2.64908 R41 2.05043 -0.00000 0.00000 -0.00000 -0.00000 2.05043 R42 2.64974 0.00000 -0.00000 0.00000 0.00000 2.64974 R43 2.70238 -0.00000 -0.00000 -0.00000 -0.00000 2.70237 R44 2.61925 -0.00000 -0.00000 -0.00000 -0.00000 2.61925 R45 2.05065 -0.00000 0.00000 -0.00000 0.00000 2.05065 R46 2.04986 -0.00000 -0.00000 0.00000 -0.00000 2.04986 A1 1.55089 -0.00000 0.00000 -0.00001 -0.00000 1.55089 A2 1.89524 0.00000 0.00001 0.00000 0.00001 1.89525 A3 1.78660 0.00000 0.00000 0.00000 0.00000 1.78660 A4 1.78365 -0.00000 -0.00000 -0.00000 -0.00000 1.78365 A5 1.91622 -0.00000 -0.00000 0.00000 0.00000 1.91622 A6 2.10568 -0.00000 -0.00000 -0.00000 -0.00000 2.10567 A7 2.25145 0.00000 -0.00001 0.00001 0.00000 2.25145 A8 1.95750 -0.00000 0.00000 -0.00000 -0.00000 1.95750 A9 2.01259 0.00000 0.00000 -0.00000 0.00000 2.01259 A10 2.15012 0.00000 0.00000 0.00000 0.00000 2.15013 A11 2.12044 -0.00000 -0.00000 -0.00000 -0.00000 2.12044 A12 1.92559 0.00000 -0.00000 -0.00000 -0.00000 1.92558 A13 2.21851 -0.00000 -0.00001 0.00000 -0.00001 2.21851 A14 2.13909 0.00000 0.00001 -0.00000 0.00001 2.13910 A15 1.93320 -0.00000 -0.00000 -0.00000 -0.00000 1.93319 A16 1.87950 0.00000 0.00001 -0.00000 0.00001 1.87951 A17 1.91873 0.00000 -0.00001 0.00000 -0.00001 1.91872 A18 1.92681 -0.00000 0.00001 -0.00000 0.00000 1.92682 A19 1.88813 -0.00000 -0.00001 0.00000 -0.00001 1.88812 A20 1.91771 0.00000 0.00000 0.00000 0.00000 1.91772 A21 1.82902 -0.00000 0.00000 0.00000 0.00001 1.82903 A22 1.94845 0.00000 -0.00001 0.00003 0.00002 1.94847 A23 1.96003 0.00000 0.00003 -0.00001 0.00002 1.96006 A24 1.90317 0.00000 0.00002 -0.00001 0.00001 1.90318 A25 1.95904 0.00000 0.00004 -0.00000 0.00004 1.95908 A26 1.86505 -0.00000 -0.00007 -0.00002 -0.00009 1.86496 A27 2.08486 0.00000 -0.00003 0.00003 0.00000 2.08486 A28 2.11724 -0.00000 0.00001 -0.00002 -0.00001 2.11723 A29 2.07562 -0.00000 0.00001 -0.00001 0.00000 2.07562 A30 2.08048 0.00000 -0.00001 0.00000 -0.00000 2.08048 A31 2.13046 -0.00000 0.00000 -0.00000 0.00000 2.13046 A32 2.06966 0.00000 0.00000 -0.00000 0.00000 2.06966 A33 2.07026 0.00000 0.00000 0.00000 0.00000 2.07026 A34 2.09154 0.00000 -0.00000 0.00000 -0.00000 2.09153 A35 2.11987 -0.00000 -0.00000 -0.00000 -0.00000 2.11987 A36 2.05289 -0.00000 0.00000 0.00000 0.00001 2.05289 A37 2.07558 0.00000 0.00000 -0.00000 -0.00000 2.07558 A38 2.15287 0.00000 -0.00001 0.00000 -0.00000 2.15286 A39 2.12963 -0.00000 -0.00000 -0.00001 -0.00001 2.12962 A40 2.06736 -0.00000 0.00001 -0.00002 -0.00001 2.06735 A41 2.11154 0.00000 -0.00000 0.00000 0.00000 2.11154 A42 2.10270 0.00000 -0.00001 0.00001 0.00001 2.10271 A43 2.22451 -0.00000 0.00000 -0.00001 -0.00001 2.22450 A44 2.04829 0.00000 -0.00000 0.00000 -0.00000 2.04829 A45 2.01037 0.00000 0.00000 0.00000 0.00001 2.01037 A46 1.96607 0.00000 -0.00000 0.00000 0.00000 1.96607 A47 2.19469 0.00000 -0.00000 0.00000 -0.00000 2.19469 A48 2.12114 -0.00000 0.00000 -0.00000 -0.00000 2.12113 A49 1.94723 0.00000 -0.00001 0.00000 -0.00001 1.94722 A50 2.10339 0.00000 0.00001 0.00000 0.00001 2.10340 A51 2.23237 -0.00000 0.00000 -0.00000 -0.00000 2.23237 A52 2.00300 0.00000 0.00000 0.00000 0.00001 2.00301 A53 2.09261 0.00000 -0.00000 0.00000 0.00000 2.09261 A54 2.18744 -0.00000 -0.00000 -0.00001 -0.00001 2.18743 A55 2.12265 0.00000 -0.00000 -0.00000 -0.00000 2.12265 A56 2.07996 -0.00000 0.00000 -0.00000 0.00000 2.07996 A57 2.08057 0.00000 -0.00000 0.00000 0.00000 2.08057 A58 2.10549 0.00000 0.00000 -0.00000 0.00000 2.10549 A59 2.10459 -0.00000 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-0.00000 -0.00178 D4 3.12027 -0.00000 -0.00002 -0.00000 -0.00002 3.12025 D5 -2.88403 -0.00000 -0.00003 -0.00004 -0.00007 -2.88410 D6 -0.82640 0.00000 -0.00002 -0.00003 -0.00005 -0.82645 D7 1.26794 -0.00000 -0.00009 -0.00004 -0.00013 1.26781 D8 0.00423 0.00000 -0.00000 0.00001 0.00001 0.00423 D9 3.13746 -0.00000 0.00000 -0.00001 -0.00001 3.13745 D10 -0.01249 0.00000 -0.00001 0.00002 0.00001 -0.01248 D11 3.12825 -0.00000 0.00002 -0.00001 0.00000 3.12826 D12 -0.01313 0.00000 -0.00002 0.00005 0.00003 -0.01310 D13 -3.01741 0.00000 0.00004 -0.00001 0.00003 -3.01738 D14 0.00550 -0.00000 0.00001 -0.00003 -0.00002 0.00548 D15 -3.12788 -0.00000 0.00001 -0.00002 -0.00001 -3.12789 D16 0.01701 -0.00000 0.00002 -0.00005 -0.00003 0.01698 D17 -3.12378 -0.00000 -0.00000 -0.00001 -0.00001 -3.12380 D18 3.00650 0.00000 -0.00005 0.00002 -0.00003 3.00647 D19 -0.13430 0.00000 -0.00007 0.00005 -0.00002 -0.13432 D20 1.73595 0.00000 -0.00010 0.00004 -0.00007 1.73588 D21 -0.37254 0.00000 -0.00012 0.00004 -0.00008 -0.37261 D22 -2.46149 0.00000 -0.00012 0.00004 -0.00008 -2.46157 D23 -1.23916 -0.00000 -0.00003 -0.00004 -0.00006 -1.23922 D24 2.93554 -0.00000 -0.00004 -0.00003 -0.00007 2.93547 D25 0.84659 -0.00000 -0.00005 -0.00003 -0.00008 0.84651 D26 0.01222 -0.00000 -0.00001 0.00001 -0.00001 0.01222 D27 -3.07781 0.00000 0.00001 0.00002 0.00002 -3.07779 D28 -0.01393 -0.00000 0.00001 -0.00000 0.00000 -0.01392 D29 -3.13890 0.00000 0.00002 -0.00000 0.00002 -3.13887 D30 1.20750 0.00000 -0.00001 0.00000 -0.00001 1.20749 D31 -0.88072 -0.00000 -0.00000 -0.00003 -0.00004 -0.88075 D32 -2.94383 0.00000 0.00005 -0.00000 0.00005 -2.94378 D33 -2.99549 0.00000 0.00001 -0.00000 0.00001 -2.99548 D34 1.19948 -0.00000 0.00002 -0.00004 -0.00002 1.19946 D35 -0.86364 0.00000 0.00007 -0.00001 0.00006 -0.86358 D36 -0.89654 0.00000 0.00001 -0.00000 0.00001 -0.89653 D37 -2.98475 -0.00000 0.00002 -0.00004 -0.00002 -2.98477 D38 1.23532 0.00000 0.00007 -0.00001 0.00006 1.23538 D39 -0.08893 -0.00000 0.00007 -0.00001 0.00006 -0.08887 D40 -3.11714 0.00000 0.00006 0.00003 0.00009 -3.11706 D41 1.92366 -0.00000 0.00007 0.00001 0.00008 1.92374 D42 -1.10455 -0.00000 0.00006 0.00005 0.00011 -1.10445 D43 -2.23827 0.00000 0.00008 -0.00001 0.00008 -2.23819 D44 1.01670 0.00000 0.00007 0.00003 0.00010 1.01681 D45 0.12701 -0.00000 -0.00014 0.00001 -0.00013 0.12688 D46 -3.00818 0.00000 -0.00007 0.00002 -0.00005 -3.00824 D47 -1.92851 0.00000 -0.00019 0.00001 -0.00018 -1.92869 D48 1.21948 0.00000 -0.00012 0.00002 -0.00010 1.21938 D49 2.26914 0.00000 -0.00019 0.00003 -0.00016 2.26899 D50 -0.86605 0.00000 -0.00011 0.00004 -0.00008 -0.86613 D51 -3.05818 0.00000 0.00001 0.00002 0.00003 -3.05816 D52 0.00509 0.00000 -0.00002 0.00001 -0.00001 0.00508 D53 -0.02725 0.00000 0.00002 -0.00002 -0.00000 -0.02725 D54 3.03602 -0.00000 -0.00001 -0.00003 -0.00004 3.03598 D55 0.02781 0.00000 -0.00001 0.00001 -0.00000 0.02781 D56 3.10956 -0.00000 0.00000 -0.00003 -0.00003 3.10953 D57 -3.00099 0.00000 -0.00002 0.00004 0.00003 -3.00096 D58 0.08076 -0.00000 -0.00001 0.00000 -0.00000 0.08076 D59 3.13975 0.00000 -0.00000 0.00000 -0.00000 3.13975 D60 -0.06129 0.00000 -0.00003 0.00002 -0.00001 -0.06130 D61 0.07373 0.00000 0.00003 0.00000 0.00003 0.07376 D62 -3.12731 0.00000 0.00000 0.00002 0.00003 -3.12728 D63 -3.10652 0.00000 -0.00001 0.00003 0.00001 -3.10651 D64 0.09824 -0.00000 0.00002 0.00000 0.00002 0.09826 D65 0.09523 0.00000 0.00001 0.00001 0.00002 0.09525 D66 -2.98319 -0.00000 0.00004 -0.00002 0.00002 -2.98317 D67 -0.04108 -0.00000 0.00001 -0.00003 -0.00002 -0.04111 D68 3.03432 -0.00000 -0.00002 -0.00001 -0.00003 3.03429 D69 3.03388 -0.00000 0.00000 -0.00002 -0.00001 3.03387 D70 -0.04634 0.00000 -0.00001 0.00003 0.00002 -0.04632 D71 0.07512 0.00000 0.00014 0.00002 0.00016 0.07528 D72 -3.12510 0.00000 0.00012 0.00001 0.00013 -3.12497 D73 -3.07275 0.00000 0.00007 0.00001 0.00008 -3.07267 D74 0.01021 0.00000 0.00005 -0.00000 0.00005 0.01026 D75 0.00930 0.00000 -0.00000 -0.00000 -0.00000 0.00930 D76 3.13323 0.00000 -0.00002 -0.00000 -0.00002 3.13321 D77 -3.11096 0.00000 0.00001 0.00001 0.00002 -3.11094 D78 0.01297 -0.00000 -0.00000 0.00000 0.00000 0.01297 D79 -2.97118 0.00000 0.00015 0.00004 0.00019 -2.97099 D80 0.16846 0.00000 0.00015 0.00004 0.00019 0.16865 D81 0.18891 0.00000 0.00017 0.00004 0.00021 0.18912 D82 -2.95463 0.00000 0.00017 0.00005 0.00021 -2.95442 D83 -3.13674 0.00000 0.00001 0.00001 0.00001 -3.13673 D84 0.01962 0.00000 0.00002 0.00001 0.00003 0.01964 D85 0.00680 0.00000 0.00001 0.00000 0.00001 0.00681 D86 -3.12003 0.00000 0.00002 0.00000 0.00002 -3.12000 D87 3.13711 -0.00000 -0.00001 -0.00000 -0.00001 3.13710 D88 -0.00280 -0.00000 -0.00001 -0.00000 -0.00001 -0.00281 D89 -0.00638 -0.00000 -0.00001 -0.00000 -0.00001 -0.00639 D90 3.13690 -0.00000 -0.00001 -0.00000 -0.00001 3.13689 D91 -0.00240 -0.00000 -0.00000 -0.00000 -0.00000 -0.00240 D92 -3.13885 0.00000 0.00000 0.00000 0.00000 -3.13885 D93 3.12469 -0.00000 -0.00001 -0.00000 -0.00002 3.12468 D94 -0.01176 -0.00000 -0.00001 -0.00000 -0.00001 -0.01177 D95 -0.00250 -0.00000 -0.00001 0.00000 -0.00000 -0.00250 D96 3.14153 0.00000 -0.00000 -0.00000 -0.00001 3.14153 D97 3.13399 -0.00000 -0.00001 -0.00000 -0.00001 3.13398 D98 -0.00517 -0.00000 -0.00001 -0.00000 -0.00001 -0.00518 D99 0.00291 0.00000 0.00000 0.00000 0.00000 0.00291 D100 -3.14034 0.00000 0.00000 0.00000 0.00000 -3.14034 D101 -3.14113 -0.00000 0.00000 0.00000 0.00000 -3.14112 D102 -0.00119 0.00000 -0.00000 0.00000 0.00000 -0.00119 D103 0.00158 0.00000 0.00000 -0.00000 0.00000 0.00158 D104 3.14146 0.00000 0.00000 -0.00000 -0.00000 3.14146 D105 -3.13835 0.00000 0.00001 -0.00000 0.00001 -3.13834 D106 0.00153 -0.00000 0.00000 -0.00000 0.00000 0.00153 Item Value Threshold Converged? Maximum Force 0.000008 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000962 0.000006 NO RMS Displacement 0.000255 0.000004 NO Predicted change in Energy=-1.577936D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.188651 5.322357 7.766496 2 9 0 -0.089015 7.407968 1.300870 3 9 0 3.018165 10.138050 4.854824 4 8 0 2.704512 5.902171 5.079622 5 1 0 1.752273 5.740507 5.041000 6 7 0 4.801032 6.207383 1.524108 7 7 0 4.796484 8.213801 2.572706 8 7 0 4.682283 7.207342 3.467390 9 7 0 1.888441 7.704159 8.784724 10 7 0 -0.105268 9.175595 15.969564 11 6 0 4.868067 7.561835 1.427229 12 6 0 4.674378 6.023170 2.823650 13 6 0 4.422089 7.485221 4.853776 14 6 0 2.921244 7.294602 5.179232 15 6 0 2.066537 8.088597 4.133491 16 6 0 1.309959 7.387956 3.190514 17 6 0 0.633933 8.094324 2.203771 18 6 0 0.634868 9.494578 2.176540 19 6 0 1.423065 10.149709 3.093782 20 6 0 2.147445 9.478338 4.036128 21 6 0 2.567391 7.821899 6.508858 22 6 0 2.206620 7.097810 7.633839 23 6 0 1.755258 5.482427 9.397232 24 6 0 1.645877 6.824757 9.770340 25 6 0 1.277055 7.307611 11.108636 26 6 0 1.213019 6.442848 12.210150 27 6 0 0.857143 6.919285 13.462728 28 6 0 0.561321 8.279328 13.629805 29 6 0 0.627963 9.154150 12.536025 30 6 0 0.984298 8.667398 11.288137 31 6 0 0.193826 8.774368 14.920107 32 1 0 4.980167 8.083170 0.486672 33 1 0 4.575054 5.080955 3.341417 34 1 0 1.289396 6.305149 3.159188 35 1 0 -0.025837 10.008385 1.479288 36 1 0 2.580419 8.898651 6.637626 37 1 0 1.581406 4.606480 10.008011 38 1 0 1.454480 5.390368 12.100726 39 1 0 0.810712 6.248570 14.314376 40 1 0 0.398906 10.206084 12.672172 41 1 0 1.039456 9.333539 10.433811 42 1 0 4.724674 8.512147 5.047525 43 1 0 4.997252 6.802959 5.484914 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165323 0.000000 3 F 5.688306 5.453302 0.000000 4 O 2.796710 4.934591 4.253420 0.000000 5 H 2.791702 4.489916 4.579904 0.966636 0.000000 6 N 6.824604 5.040218 5.451828 4.138868 4.677760 7 N 6.491279 5.112243 3.474654 4.000576 4.634315 8 N 5.315419 5.243982 3.644628 2.866067 3.634943 9 N 2.607661 7.746363 4.758594 4.200109 4.229649 10 N 9.348788 14.774822 11.585318 11.713283 11.605334 11 C 7.237461 4.961078 4.669842 4.558007 5.107323 12 C 5.576890 5.189069 4.878621 2.997403 3.679027 13 C 4.260301 5.742749 3.001417 2.346727 3.194839 14 C 3.334723 4.910825 2.863534 1.412714 1.949567 15 C 4.567901 3.624004 2.371956 2.466299 2.536899 16 C 5.096902 2.351230 3.640180 2.778681 2.516750 17 C 6.406626 1.344979 4.109678 4.166935 3.852403 18 C 7.146277 2.375867 3.642439 5.061294 4.852502 19 C 6.761931 3.608055 2.376078 4.860787 4.831263 20 C 5.584758 4.095097 1.365150 3.766720 3.890669 21 C 2.823617 5.860970 2.881593 2.397265 2.674176 22 C 1.780493 6.743341 4.198165 2.863822 2.961674 23 C 1.694920 8.524092 6.625951 4.440611 4.363871 24 C 2.562655 8.664982 6.084685 4.896398 4.853202 25 C 3.992761 9.902954 7.081879 6.353102 6.284731 26 C 4.685448 11.029014 8.426974 7.304883 7.223627 27 C 6.063840 12.208392 9.440682 8.644291 8.550806 28 C 6.765374 12.376787 9.300066 9.129611 9.035018 29 C 6.314016 11.392626 8.104442 8.395557 8.312185 30 C 5.004171 10.123422 6.905574 7.010797 6.941411 31 C 8.189620 13.690533 10.542602 10.554062 10.451307 32 H 8.271063 5.178360 5.210828 5.570507 6.053864 33 H 5.033341 5.597531 5.503500 2.682289 3.360310 34 H 4.796022 2.563118 4.533757 2.419300 2.018488 35 H 8.148117 2.607296 4.547197 6.105588 5.836287 36 H 3.770638 6.150527 2.214975 3.379596 3.634406 37 H 2.430147 9.298008 7.695315 5.218161 5.097686 38 H 4.396497 11.094593 8.802766 7.149855 7.074674 39 H 6.755096 13.095994 10.463462 9.433300 9.334889 40 H 7.149800 11.720667 8.244761 9.026977 8.944706 41 H 4.952253 9.401696 5.973912 6.573739 6.519233 42 H 4.898875 6.199051 2.364925 3.300615 4.064135 43 H 3.909737 6.613801 3.928948 2.496465 3.443218 6 7 8 9 10 6 N 0.000000 7 N 2.263910 0.000000 8 N 2.188690 1.351466 0.000000 9 N 7.964927 6.877908 6.027140 0.000000 10 N 15.541983 14.297833 13.531408 7.600127 0.000000 11 C 1.359566 1.319962 2.079048 7.939216 15.453730 12 C 1.318630 2.208335 1.347860 6.791286 14.338684 13 C 3.586524 2.423691 1.437700 4.681844 12.120853 14 C 4.251539 3.339975 2.457494 3.772796 11.363501 15 C 4.222003 3.147116 2.839441 4.670490 12.082670 16 C 4.044534 3.635872 3.388489 5.632922 12.980856 17 C 4.624630 4.180577 4.332737 6.710809 13.827964 18 C 5.346797 4.372229 4.824864 6.960255 13.816550 19 C 5.423696 3.924184 4.406769 6.211611 13.002709 20 C 4.904173 3.279949 3.450549 5.075821 12.147973 21 C 5.695924 4.540456 3.755127 2.377898 9.923736 22 C 6.697212 5.793781 4.847701 1.339191 8.896422 23 C 8.472803 7.955100 6.834166 2.308462 7.765087 24 C 8.850791 7.978829 7.006662 1.342991 6.857355 25 C 10.270934 9.277374 8.366258 2.435490 5.387838 26 C 11.274785 10.433496 9.436954 3.712229 4.831043 27 C 12.593321 11.652758 10.706141 4.854207 3.507334 28 C 12.992922 11.840623 11.018447 5.056371 2.592702 29 C 12.139204 10.841059 10.122634 4.214682 3.511022 30 C 10.768259 9.523511 8.773308 2.830615 4.833340 31 C 14.396825 13.189277 12.400264 6.454456 1.162669 32 H 2.151032 2.098175 3.120976 8.863413 16.333247 33 H 2.150004 3.233368 2.132812 6.612766 14.076277 34 H 3.874871 4.035663 3.524290 5.827756 13.201905 35 H 6.143963 5.260311 5.827932 7.895778 14.514405 36 H 6.190486 4.680122 4.162782 2.552582 9.714663 37 H 9.214418 8.867539 7.691530 3.344595 7.698168 38 H 11.123479 10.484462 9.394392 4.066672 5.632819 39 H 13.398332 12.554494 11.557050 5.818702 3.485131 40 H 12.635176 11.194066 10.586207 4.857016 3.491259 41 H 10.163912 8.784421 8.143827 2.468835 5.655077 42 H 4.210966 2.493772 2.049668 4.760642 11.960745 43 H 4.010137 3.242181 2.081617 4.622295 11.899285 11 12 13 14 15 11 C 0.000000 12 C 2.086863 0.000000 13 C 3.456297 2.514489 0.000000 14 C 4.235452 3.199811 1.547512 0.000000 15 C 3.930636 3.575263 2.536040 1.566692 0.000000 16 C 3.974864 3.649185 3.530051 2.561241 1.397324 17 C 4.337563 4.582481 4.663010 3.837280 2.403374 18 C 4.713483 5.365358 5.054518 4.368474 2.802877 19 C 4.619797 5.260451 4.380779 3.839958 2.396505 20 C 4.228607 4.449009 3.132901 2.583438 1.395495 21 C 5.584236 4.610378 2.508497 1.473486 2.442202 22 C 6.769093 5.512042 3.575912 2.564081 3.640565 23 C 8.805366 7.212881 5.636148 4.736563 5.881835 24 C 8.974035 7.620425 5.684732 4.788068 5.792091 25 C 10.329067 9.046137 7.003289 6.153158 7.062993 26 C 11.440406 10.013168 8.093264 7.285419 8.286700 27 C 12.702504 11.338620 9.335052 8.545039 9.479693 28 C 12.960159 11.780513 9.620543 8.828993 9.616758 29 C 11.996637 10.977557 8.729128 7.927134 8.591128 30 C 10.655676 9.605008 7.390329 6.554010 7.259146 31 C 14.330964 13.189720 10.994141 10.223168 10.969431 32 H 1.081205 3.130267 4.443038 5.184701 4.667821 33 H 3.147179 1.079683 2.844489 3.318567 3.995740 34 H 4.169631 3.413239 3.752061 2.778943 2.175753 35 H 5.471618 6.307240 6.126791 5.453393 3.886954 36 H 5.845395 5.215311 2.927739 2.194549 2.681595 37 H 9.652258 7.949121 6.551547 5.686675 6.846201 38 H 11.414525 9.840342 8.106381 7.326977 8.433972 39 H 13.574437 12.124995 10.201682 9.433948 10.421766 40 H 12.386048 11.522579 9.204153 8.425145 8.953983 41 H 9.945638 9.060119 6.781982 5.942137 6.503753 42 H 3.745691 3.338137 1.087968 2.179936 2.842630 43 H 4.130059 2.791889 1.092991 2.155217 3.473945 16 17 18 19 20 16 C 0.000000 17 C 1.389110 0.000000 18 C 2.433464 1.400519 0.000000 19 C 2.765760 2.374754 1.375422 0.000000 20 C 2.405441 2.750227 2.397128 1.365094 0.000000 21 C 3.575032 4.727182 5.030057 4.288464 3.005751 22 C 4.542172 5.740385 6.164172 5.526316 4.314387 23 C 6.507894 7.734679 8.336128 7.850309 6.697951 24 C 6.612424 7.738785 8.112699 7.461996 6.338316 25 C 7.918598 8.962652 9.218328 8.505100 7.449161 26 C 9.069535 10.158264 10.503364 9.843430 8.769378 27 C 10.292866 11.322307 11.578410 10.875245 9.852635 28 C 10.503990 11.427762 11.517792 10.735395 9.797554 29 C 9.535362 10.386469 10.365080 9.527816 8.640728 30 C 8.204543 9.109163 9.155737 8.338897 7.389328 31 C 11.863863 12.742109 12.771521 11.969317 11.080307 32 H 4.611346 4.673147 4.871277 4.870378 4.750731 33 H 4.000734 5.089898 6.030096 5.973996 5.070787 34 H 1.083455 2.131572 3.400950 3.847439 3.402117 35 H 3.402836 2.150303 1.089353 2.173909 3.397284 36 H 3.972260 4.908647 4.903222 3.932359 2.700240 37 H 7.368077 8.600518 9.280160 8.863353 7.727793 38 H 9.132531 10.292443 10.770598 10.187117 9.068045 39 H 11.193201 12.251726 12.565610 11.895192 10.856364 40 H 9.933464 10.681862 10.522368 9.633153 8.841282 41 H 7.504920 8.332686 8.268746 7.395222 6.494532 42 H 4.046304 4.999568 5.092567 4.171252 2.932330 43 H 4.382080 5.609997 6.100864 5.449134 4.168696 21 22 23 24 25 21 C 0.000000 22 C 1.385656 0.000000 23 C 3.804654 2.433669 0.000000 24 C 3.532810 2.225675 1.397506 0.000000 25 C 4.804937 3.603099 2.547327 1.469766 0.000000 26 C 6.020036 4.728514 3.021413 2.507168 1.401873 27 C 7.217754 5.985725 4.404478 3.776872 2.422576 28 C 7.412250 6.328871 5.211796 4.264682 2.795140 29 C 6.470163 5.545459 4.960279 3.756492 2.422492 30 C 5.105150 4.160717 3.783377 2.477240 1.402480 31 C 8.791480 7.742861 6.616426 5.694694 4.225172 32 H 6.492802 7.729521 9.826596 9.944224 11.275666 33 H 4.645016 5.301139 6.692184 7.276811 8.727227 34 H 3.892826 4.635959 6.309287 6.641115 8.012416 35 H 6.066476 7.164762 9.292494 9.037238 10.085438 36 H 1.084502 2.091696 4.468434 3.871473 4.921392 37 H 4.853365 3.497758 1.081923 2.231904 2.932595 38 H 6.198379 4.840884 2.721732 2.743137 2.165997 39 H 8.153980 6.877451 5.065318 4.655937 3.408198 40 H 6.955077 6.189830 5.905748 4.626979 3.408363 41 H 4.474918 3.768368 4.051905 2.664944 2.148541 42 H 2.695516 3.876850 6.075902 5.884833 7.076302 43 H 2.826823 3.534465 5.249816 5.440319 6.761715 26 27 28 29 30 26 C 0.000000 27 C 1.386576 0.000000 28 C 2.410973 1.401835 0.000000 29 C 2.792785 2.430210 1.402180 0.000000 30 C 2.418894 2.793012 2.411000 1.386047 0.000000 31 C 3.717339 2.450566 1.430034 2.452867 3.718535 32 H 12.422641 13.664991 13.867467 12.855955 11.531693 33 H 9.581882 10.938156 11.497416 10.803299 9.429022 34 H 9.052332 10.330874 10.679949 9.822392 8.470721 35 H 11.375378 12.406653 12.286963 11.108943 9.951489 36 H 6.241296 7.312290 7.304169 6.218398 4.922228 37 H 2.890912 4.220035 5.258116 5.289727 4.299572 38 H 1.085353 2.132944 3.388496 3.877973 3.408856 39 H 2.151130 1.085043 2.157501 3.411499 3.878013 40 H 3.877910 3.411452 2.157736 1.085158 2.150765 41 H 3.397293 3.877654 3.399170 2.149607 1.084739 42 H 8.241172 9.397374 9.541658 8.559956 7.277345 43 H 7.725212 8.988858 9.391294 8.621888 7.297762 31 32 33 34 35 31 C 0.000000 32 H 15.222052 0.000000 33 H 12.919076 4.162569 0.000000 34 H 12.067168 4.891368 3.511040 0.000000 35 H 13.499136 5.454522 6.993946 4.273857 0.000000 36 H 8.620370 6.652671 5.423870 4.526867 5.884941 37 H 6.589792 10.690876 7.323287 7.062374 10.222667 38 H 4.581443 12.432534 9.303721 8.989727 11.676146 39 H 2.669666 14.558692 11.659306 11.165597 13.400579 40 H 2.673028 13.190191 11.435478 10.320230 11.202685 41 H 4.599415 10.772103 8.993719 7.883766 9.042884 42 H 10.865782 4.588102 3.834875 4.498643 6.126859 43 H 10.769505 5.159617 2.781749 4.405112 7.179917 36 37 38 39 40 36 H 0.000000 37 H 5.547995 0.000000 38 H 6.589480 2.238314 0.000000 39 H 8.311876 4.672816 2.459917 0.000000 40 H 6.548598 6.312814 4.963054 4.304455 0.000000 41 H 4.120038 4.777039 4.301099 4.962675 2.486343 42 H 2.697339 7.052714 8.377787 10.311033 8.928434 43 H 3.400257 6.078728 7.636467 9.787434 9.186007 41 42 43 41 H 0.000000 42 H 6.577810 0.000000 43 H 6.823457 1.785198 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3405035 0.0578813 0.0550416 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2816.4006653616 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2816.3557431280 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 : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.99D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-15847.chk" B after Tr= -0.000134 0.000089 -0.000039 Rot= 1.000000 -0.000002 0.000001 0.000006 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36310323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1753. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2917 1294. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1753. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3231 353. Error on total polarization charges = 0.00602 SCF Done: E(RAPFD) = -1753.57757939 A.U. after 7 cycles NFock= 7 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 0.000001857 -0.000004089 0.000001134 2 9 0.000001009 0.000001067 0.000002556 3 9 0.000001939 0.000003007 0.000003332 4 8 -0.000003721 -0.000005530 -0.000002402 5 1 0.000002954 0.000000361 -0.000000087 6 7 0.000000965 -0.000000347 0.000000107 7 7 -0.000001505 -0.000000439 -0.000000826 8 7 -0.000002150 -0.000000282 0.000001117 9 7 0.000000957 -0.000000251 -0.000000707 10 7 0.000000426 -0.000000361 0.000001229 11 6 0.000000110 0.000001594 -0.000001213 12 6 -0.000000278 0.000001548 -0.000002326 13 6 0.000001399 -0.000001203 0.000000813 14 6 0.000002852 0.000009211 -0.000002913 15 6 0.000001871 -0.000004650 0.000004484 16 6 -0.000001529 0.000001812 -0.000001238 17 6 -0.000001879 -0.000005606 -0.000002891 18 6 -0.000000721 0.000003595 0.000000488 19 6 0.000001125 -0.000001667 0.000002257 20 6 -0.000007104 0.000000368 -0.000006439 21 6 -0.000001934 0.000000815 -0.000000115 22 6 -0.000000600 0.000003752 0.000000156 23 6 -0.000000566 0.000000137 -0.000000392 24 6 0.000001401 0.000000253 0.000000554 25 6 0.000000389 -0.000001462 0.000000759 26 6 0.000001360 -0.000000856 -0.000000124 27 6 0.000000870 -0.000000994 0.000000717 28 6 0.000000280 0.000000032 0.000001594 29 6 0.000000358 0.000000292 -0.000000822 30 6 -0.000000418 0.000000441 0.000000497 31 6 0.000001183 -0.000001317 -0.000001833 32 1 -0.000000960 0.000000733 -0.000000017 33 1 -0.000000597 0.000001314 0.000000010 34 1 -0.000000040 -0.000000348 0.000001567 35 1 -0.000001481 -0.000000926 0.000000733 36 1 -0.000000769 -0.000000074 0.000000296 37 1 0.000000727 0.000000072 0.000000042 38 1 0.000001270 0.000000226 0.000000168 39 1 0.000001280 -0.000000270 -0.000000202 40 1 0.000000158 -0.000000747 0.000000207 41 1 0.000000008 -0.000000405 0.000000316 42 1 -0.000000229 -0.000000198 -0.000000281 43 1 -0.000000266 0.000001390 -0.000000302 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009211 RMS 0.000001993 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005521 RMS 0.000000990 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= -1.94D-09 DEPred=-1.58D-09 R= 1.23D+00 Trust test= 1.23D+00 RLast= 6.74D-04 DXMaxT set to 1.26D-01 ITU= 0 0 0 0 0 0 0 0 1 -1 1 0 1 -1 0 0 Eigenvalues --- 0.00169 0.00551 0.00565 0.00963 0.01250 Eigenvalues --- 0.01354 0.01511 0.01582 0.01654 0.01792 Eigenvalues --- 0.01826 0.01838 0.02020 0.02047 0.02062 Eigenvalues --- 0.02100 0.02124 0.02131 0.02154 0.02167 Eigenvalues --- 0.02168 0.02183 0.02198 0.02200 0.02204 Eigenvalues --- 0.02216 0.02295 0.02334 0.02399 0.02459 Eigenvalues --- 0.02491 0.02519 0.02604 0.03602 0.05242 Eigenvalues --- 0.05373 0.05582 0.06411 0.06462 0.07584 Eigenvalues --- 0.08145 0.08223 0.09285 0.12680 0.14055 Eigenvalues --- 0.15678 0.15800 0.15935 0.15986 0.16000 Eigenvalues --- 0.16001 0.16008 0.16022 0.16074 0.16197 Eigenvalues --- 0.16385 0.17130 0.19903 0.22031 0.22465 Eigenvalues --- 0.22859 0.23065 0.23570 0.23729 0.23927 Eigenvalues --- 0.24032 0.24575 0.24783 0.24931 0.25007 Eigenvalues --- 0.25028 0.25162 0.25899 0.26337 0.26748 Eigenvalues --- 0.27219 0.28239 0.32264 0.34031 0.34416 Eigenvalues --- 0.34595 0.34894 0.35153 0.35214 0.35276 Eigenvalues --- 0.35307 0.35366 0.35403 0.35534 0.35753 Eigenvalues --- 0.35921 0.36065 0.36497 0.36793 0.40479 Eigenvalues --- 0.40974 0.41350 0.41789 0.42312 0.42491 Eigenvalues --- 0.43615 0.43913 0.44644 0.45374 0.45662 Eigenvalues --- 0.46199 0.46514 0.46954 0.47325 0.48386 Eigenvalues --- 0.48810 0.51183 0.51792 0.52276 0.52801 Eigenvalues --- 0.53973 0.54439 0.55088 0.55948 0.57201 Eigenvalues --- 0.60482 0.68473 1.26286 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-6.95136713D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.37656 -0.37656 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00012488 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 3.36464 0.00000 0.00000 0.00001 0.00001 3.36466 R2 3.20293 0.00000 0.00000 -0.00000 0.00000 3.20294 R3 2.54164 -0.00000 -0.00000 -0.00000 -0.00001 2.54164 R4 2.57976 0.00001 0.00000 0.00001 0.00001 2.57977 R5 1.82668 -0.00000 -0.00000 -0.00000 -0.00000 1.82667 R6 2.66964 0.00001 -0.00000 0.00001 0.00001 2.66965 R7 2.56921 0.00000 -0.00000 -0.00000 -0.00000 2.56921 R8 2.49185 -0.00000 -0.00000 -0.00000 -0.00000 2.49185 R9 2.55390 0.00000 0.00000 -0.00000 -0.00000 2.55390 R10 2.49437 0.00000 -0.00000 0.00000 0.00000 2.49437 R11 2.54709 -0.00000 0.00000 0.00000 0.00000 2.54709 R12 2.71686 0.00000 -0.00000 0.00000 0.00000 2.71686 R13 2.53070 -0.00000 -0.00000 -0.00000 -0.00000 2.53070 R14 2.53789 0.00000 -0.00000 0.00000 -0.00000 2.53788 R15 2.19713 0.00000 0.00000 0.00000 0.00000 2.19713 R16 2.04318 -0.00000 -0.00000 -0.00000 -0.00000 2.04318 R17 2.04031 -0.00000 -0.00000 -0.00000 -0.00000 2.04030 R18 2.92437 -0.00000 -0.00001 -0.00000 -0.00001 2.92437 R19 2.05596 -0.00000 -0.00000 -0.00000 -0.00000 2.05596 R20 2.06545 -0.00000 -0.00000 -0.00000 -0.00000 2.06545 R21 2.96062 -0.00000 0.00001 -0.00001 -0.00000 2.96062 R22 2.78448 0.00000 0.00000 0.00000 0.00001 2.78449 R23 2.64056 -0.00000 0.00000 -0.00000 0.00000 2.64056 R24 2.63710 0.00000 -0.00000 0.00000 0.00000 2.63711 R25 2.62504 -0.00000 -0.00000 -0.00000 -0.00000 2.62504 R26 2.04743 0.00000 -0.00000 0.00000 -0.00000 2.04743 R27 2.64660 0.00000 0.00000 0.00000 0.00001 2.64660 R28 2.59917 -0.00000 -0.00000 -0.00000 -0.00000 2.59917 R29 2.05858 -0.00000 -0.00000 -0.00000 -0.00000 2.05858 R30 2.57965 -0.00000 -0.00000 -0.00000 -0.00001 2.57965 R31 2.61851 0.00000 0.00000 -0.00000 0.00000 2.61851 R32 2.04941 -0.00000 -0.00000 -0.00000 -0.00000 2.04941 R33 2.64090 -0.00000 -0.00000 0.00000 -0.00000 2.64090 R34 2.04454 -0.00000 -0.00000 -0.00000 -0.00000 2.04454 R35 2.77746 0.00000 0.00000 0.00000 0.00000 2.77746 R36 2.64916 -0.00000 -0.00000 0.00000 -0.00000 2.64916 R37 2.65030 0.00000 0.00000 0.00000 0.00000 2.65031 R38 2.62025 0.00000 -0.00000 -0.00000 -0.00000 2.62025 R39 2.05102 -0.00000 0.00000 -0.00000 -0.00000 2.05102 R40 2.64908 0.00000 0.00000 0.00000 0.00000 2.64909 R41 2.05043 -0.00000 -0.00000 -0.00000 -0.00000 2.05043 R42 2.64974 0.00000 0.00000 0.00000 0.00000 2.64974 R43 2.70237 -0.00000 -0.00000 -0.00000 -0.00000 2.70237 R44 2.61925 -0.00000 -0.00000 -0.00000 -0.00000 2.61925 R45 2.05065 -0.00000 0.00000 -0.00000 -0.00000 2.05065 R46 2.04986 -0.00000 -0.00000 -0.00000 -0.00000 2.04986 A1 1.55089 -0.00000 -0.00000 -0.00000 -0.00000 1.55088 A2 1.89525 0.00000 0.00000 0.00000 0.00000 1.89525 A3 1.78660 -0.00000 0.00000 -0.00000 -0.00000 1.78660 A4 1.78365 0.00000 -0.00000 0.00000 0.00000 1.78365 A5 1.91622 -0.00000 0.00000 -0.00001 -0.00001 1.91621 A6 2.10567 0.00000 -0.00000 0.00000 0.00000 2.10567 A7 2.25145 0.00000 0.00000 0.00001 0.00001 2.25146 A8 1.95750 0.00000 -0.00000 0.00000 -0.00000 1.95750 A9 2.01259 -0.00000 0.00000 -0.00000 -0.00000 2.01258 A10 2.15013 0.00000 0.00000 0.00000 0.00000 2.15013 A11 2.12044 0.00000 -0.00000 0.00000 -0.00000 2.12044 A12 1.92558 0.00000 -0.00000 0.00001 0.00000 1.92559 A13 2.21851 0.00000 -0.00000 0.00000 -0.00000 2.21850 A14 2.13910 -0.00000 0.00000 -0.00001 -0.00000 2.13909 A15 1.93319 -0.00000 -0.00000 0.00000 -0.00000 1.93319 A16 1.87951 0.00000 0.00000 0.00000 0.00001 1.87951 A17 1.91872 0.00000 -0.00000 0.00000 -0.00000 1.91872 A18 1.92682 0.00000 0.00000 0.00000 0.00000 1.92682 A19 1.88812 -0.00000 -0.00000 -0.00000 -0.00001 1.88812 A20 1.91772 -0.00000 0.00000 -0.00000 -0.00000 1.91772 A21 1.82903 -0.00000 0.00000 -0.00001 -0.00001 1.82902 A22 1.94847 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0.08076 -0.00000 -0.00000 -0.00001 -0.00001 0.08075 D59 3.13975 0.00000 -0.00000 0.00001 0.00001 3.13975 D60 -0.06130 -0.00000 -0.00000 -0.00001 -0.00002 -0.06132 D61 0.07376 -0.00000 0.00001 0.00000 0.00002 0.07378 D62 -3.12728 -0.00000 0.00001 -0.00002 -0.00001 -3.12729 D63 -3.10651 -0.00000 0.00001 -0.00002 -0.00002 -3.10652 D64 0.09826 0.00000 0.00001 -0.00000 0.00001 0.09826 D65 0.09525 0.00000 0.00001 0.00000 0.00001 0.09526 D66 -2.98317 0.00000 0.00001 0.00002 0.00003 -2.98314 D67 -0.04111 0.00000 -0.00001 0.00000 -0.00000 -0.04111 D68 3.03429 -0.00000 -0.00001 -0.00002 -0.00003 3.03426 D69 3.03387 0.00000 -0.00001 0.00001 0.00001 3.03387 D70 -0.04632 0.00000 0.00001 -0.00000 0.00001 -0.04631 D71 0.07528 0.00000 0.00006 0.00001 0.00007 0.07536 D72 -3.12497 0.00000 0.00005 0.00000 0.00005 -3.12493 D73 -3.07267 0.00000 0.00003 0.00002 0.00005 -3.07262 D74 0.01026 0.00000 0.00002 0.00001 0.00002 0.01028 D75 0.00930 0.00000 -0.00000 0.00002 0.00002 0.00932 D76 3.13321 0.00000 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-0.00001 -0.01178 D95 -0.00250 -0.00000 -0.00000 -0.00000 -0.00000 -0.00251 D96 3.14153 -0.00000 -0.00000 -0.00000 -0.00000 3.14152 D97 3.13398 -0.00000 -0.00000 -0.00000 -0.00001 3.13397 D98 -0.00518 -0.00000 -0.00000 -0.00000 -0.00001 -0.00518 D99 0.00291 0.00000 0.00000 0.00000 0.00000 0.00292 D100 -3.14034 0.00000 0.00000 0.00000 0.00000 -3.14034 D101 -3.14112 0.00000 0.00000 0.00000 0.00000 -3.14112 D102 -0.00119 0.00000 0.00000 0.00000 0.00000 -0.00119 D103 0.00158 0.00000 0.00000 0.00000 0.00000 0.00158 D104 3.14146 -0.00000 -0.00000 -0.00000 -0.00000 3.14145 D105 -3.13834 0.00000 0.00000 0.00000 0.00000 -3.13834 D106 0.00153 -0.00000 0.00000 -0.00000 0.00000 0.00153 Item Value Threshold Converged? Maximum Force 0.000006 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000634 0.000006 NO RMS Displacement 0.000125 0.000004 NO Predicted change in Energy=-6.852561D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.188751 5.322343 7.766516 2 9 0 -0.089189 7.408088 1.301067 3 9 0 3.018327 10.138042 4.854829 4 8 0 2.704539 5.902161 5.079597 5 1 0 1.752296 5.740523 5.041021 6 7 0 4.801001 6.207320 1.524034 7 7 0 4.796492 8.213733 2.572638 8 7 0 4.682290 7.207275 3.467323 9 7 0 1.888499 7.704157 8.784715 10 7 0 -0.105468 9.175593 15.969488 11 6 0 4.868071 7.561771 1.427160 12 6 0 4.674343 6.023107 2.823574 13 6 0 4.422155 7.485157 4.853719 14 6 0 2.921319 7.294587 5.179227 15 6 0 2.066578 8.088623 4.133546 16 6 0 1.309906 7.388016 3.190618 17 6 0 0.633855 8.094410 2.203913 18 6 0 0.634844 9.494668 2.176686 19 6 0 1.423123 10.149766 3.093880 20 6 0 2.147531 9.478363 4.036179 21 6 0 2.567494 7.821887 6.508864 22 6 0 2.206698 7.097802 7.633841 23 6 0 1.755313 5.482429 9.397241 24 6 0 1.645924 6.824761 9.770334 25 6 0 1.277063 7.307619 11.108619 26 6 0 1.213146 6.442886 12.210163 27 6 0 0.857221 6.919323 13.462727 28 6 0 0.561229 8.279335 13.629759 29 6 0 0.627757 9.154129 12.535948 30 6 0 0.984142 8.667378 11.288075 31 6 0 0.193679 8.774372 14.920044 32 1 0 4.980174 8.083108 0.486605 33 1 0 4.574998 5.080893 3.341336 34 1 0 1.289296 6.305209 3.159300 35 1 0 -0.025900 10.008502 1.479491 36 1 0 2.580546 8.898637 6.637638 37 1 0 1.581439 4.606491 10.008025 38 1 0 1.454748 5.390435 12.100774 39 1 0 0.810885 6.248631 14.314399 40 1 0 0.398570 10.206038 12.672061 41 1 0 1.039212 9.333496 10.433726 42 1 0 4.724787 8.512068 5.047470 43 1 0 4.997312 6.802868 5.484831 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165290 0.000000 3 F 5.688329 5.453304 0.000000 4 O 2.796742 4.934574 4.253431 0.000000 5 H 2.791718 4.489888 4.579921 0.966635 0.000000 6 N 6.824634 5.040389 5.451853 4.138877 4.677789 7 N 6.491288 5.112322 3.474656 4.000559 4.634309 8 N 5.315427 5.244044 3.644632 2.866051 3.634935 9 N 2.607665 7.746218 4.758604 4.200121 4.229616 10 N 9.348782 14.774536 11.585337 11.713293 11.605274 11 C 7.237488 4.961244 4.669866 4.558012 5.107347 12 C 5.576910 5.189165 4.878635 2.997398 3.679034 13 C 4.260311 5.742778 3.001422 2.346722 3.194837 14 C 3.334737 4.910821 2.863543 1.412718 1.949572 15 C 4.567900 3.624003 2.371960 2.466298 2.536900 16 C 5.096883 2.351228 3.640185 2.778670 2.516731 17 C 6.406607 1.344976 4.109684 4.166923 3.852386 18 C 7.146266 2.375867 3.642440 5.061288 4.852496 19 C 6.761932 3.608056 2.376079 4.860787 4.831267 20 C 5.584767 4.095093 1.365156 3.766723 3.890677 21 C 2.823625 5.860917 2.881607 2.397277 2.674170 22 C 1.780500 6.743248 4.198179 2.863838 2.961655 23 C 1.694922 8.523989 6.625967 4.440637 4.363860 24 C 2.562657 8.664836 6.084695 4.896415 4.853173 25 C 3.992761 9.902768 7.081891 6.353118 6.284694 26 C 4.685448 11.028875 8.426968 7.304904 7.223614 27 C 6.063838 12.208217 9.440680 8.644309 8.550781 28 C 6.765371 12.376541 9.300081 9.129623 9.034967 29 C 6.314013 11.392332 8.104474 8.395564 8.312113 30 C 5.004170 10.123150 6.905607 7.010806 6.941342 31 C 8.189614 13.690263 10.542617 10.554072 10.451250 32 H 8.271093 5.178556 5.210852 5.570513 6.053892 33 H 5.033358 5.597604 5.503512 2.682283 3.360311 34 H 4.795986 2.563122 4.533760 2.419277 2.018443 35 H 8.148095 2.607295 4.547197 6.105579 5.836276 36 H 3.770643 6.150464 2.214991 3.379606 3.634400 37 H 2.430151 9.297906 7.695332 5.218191 5.097681 38 H 4.396497 11.094518 8.802742 7.149879 7.074687 39 H 6.755094 13.095850 10.463449 9.433321 9.334879 40 H 7.149797 11.720321 8.244808 9.026980 8.944617 41 H 4.952252 9.401380 5.973966 6.573741 6.519142 42 H 4.898882 6.199086 2.364933 3.300614 4.064137 43 H 3.909739 6.613824 3.928953 2.496457 3.443207 6 7 8 9 10 6 N 0.000000 7 N 2.263909 0.000000 8 N 2.188693 1.351466 0.000000 9 N 7.964966 6.877935 6.027173 0.000000 10 N 15.542047 14.297901 13.531482 7.600131 0.000000 11 C 1.359566 1.319962 2.079050 7.939253 15.453796 12 C 1.318628 2.208332 1.347861 6.791323 14.338752 13 C 3.586530 2.423692 1.437700 4.681891 12.120943 14 C 4.251564 3.339972 2.457490 3.772798 11.363509 15 C 4.222076 3.147144 2.839467 4.670428 12.082583 16 C 4.044663 3.635931 3.388541 5.632818 12.980687 17 C 4.624765 4.180640 4.332787 6.710692 13.827748 18 C 5.346913 4.372286 4.824907 6.960145 13.816340 19 C 5.423778 3.924224 4.406799 6.211536 13.002571 20 C 4.904233 3.279975 3.450571 5.075776 12.147902 21 C 5.695956 4.540468 3.755140 2.377897 9.923742 22 C 6.697247 5.793800 4.847722 1.339189 8.896422 23 C 8.472844 7.955124 6.834195 2.308463 7.765075 24 C 8.850832 7.978856 7.006695 1.342991 6.857353 25 C 10.270982 9.277413 8.366303 2.435493 5.387835 26 C 11.274820 10.433512 9.436975 3.712223 4.831040 27 C 12.593361 11.652785 10.706174 4.854204 3.507332 28 C 12.992979 11.840679 11.018510 5.056375 2.592700 29 C 12.139271 10.841137 10.122718 4.214693 3.511022 30 C 10.768324 9.523584 8.773389 2.830630 4.833338 31 C 14.396884 13.189338 12.400332 6.454459 1.162669 32 H 2.151033 2.098174 3.120977 8.863447 16.333308 33 H 2.150001 3.233364 2.132811 6.612803 14.076347 34 H 3.875017 4.035723 3.524345 5.827640 13.201719 35 H 6.144098 5.260383 5.827984 7.895646 14.514133 36 H 6.190521 4.680142 4.162802 2.552578 9.714669 37 H 9.214464 8.867567 7.691562 3.344594 7.698142 38 H 11.123495 10.484447 9.394381 4.066656 5.632818 39 H 13.398365 12.554507 11.557068 5.818695 3.485129 40 H 12.635255 11.194165 10.586313 4.857032 3.491260 41 H 10.163988 8.784516 8.143930 2.468860 5.655076 42 H 4.210971 2.493780 2.049672 4.760699 11.960857 43 H 4.010129 3.242181 2.081616 4.622367 11.899420 11 12 13 14 15 11 C 0.000000 12 C 2.086861 0.000000 13 C 3.456302 2.514494 0.000000 14 C 4.235474 3.199822 1.547508 0.000000 15 C 3.930707 3.575307 2.536053 1.566692 0.000000 16 C 3.974986 3.649265 3.530077 2.561240 1.397325 17 C 4.337699 4.582556 4.663034 3.837278 2.403376 18 C 4.713607 5.365421 5.054539 4.368475 2.802877 19 C 4.619886 5.260495 4.380795 3.839962 2.396508 20 C 4.228670 4.449043 3.132916 2.583444 1.395496 21 C 5.584267 4.610400 2.508517 1.473489 2.442171 22 C 6.769126 5.512070 3.575944 2.564086 3.640526 23 C 8.805403 7.212918 5.636183 4.736574 5.881805 24 C 8.974072 7.620463 5.684776 4.788072 5.792036 25 C 10.329113 9.046185 7.003349 6.153164 7.062927 26 C 11.440435 10.013200 8.093290 7.285418 8.286649 27 C 12.702541 11.338660 9.335092 8.545039 9.479633 28 C 12.960217 11.780574 9.620621 8.829000 9.616679 29 C 11.996710 10.977631 8.729236 7.927147 8.591034 30 C 10.655746 9.605079 7.390434 6.554024 7.259057 31 C 14.331025 13.189784 10.994225 10.223174 10.969346 32 H 1.081204 3.130265 4.443042 5.184723 4.667895 33 H 3.147176 1.079683 2.844494 3.318575 3.995773 34 H 4.169759 3.413333 3.752085 2.778934 2.175750 35 H 5.471762 6.307314 6.126816 5.453391 3.886953 36 H 5.845431 5.215337 2.927766 2.194553 2.681559 37 H 9.652299 7.949164 6.551584 5.686689 6.846175 38 H 11.414531 9.840351 8.106366 7.326966 8.433936 39 H 13.574462 12.125025 10.201702 9.433945 10.421713 40 H 12.386137 11.522667 9.204287 8.425162 8.953878 41 H 9.945723 9.060202 6.782119 5.942157 6.503649 42 H 3.745697 3.338141 1.087967 2.179935 2.842646 43 H 4.130053 2.791886 1.092990 2.155210 3.473952 16 17 18 19 20 16 C 0.000000 17 C 1.389109 0.000000 18 C 2.433464 1.400523 0.000000 19 C 2.765763 2.374759 1.375421 0.000000 20 C 2.405440 2.750225 2.397123 1.365091 0.000000 21 C 3.574987 4.727138 5.030019 4.288440 3.005737 22 C 4.542102 5.740312 6.164108 5.526275 4.314365 23 C 6.507828 7.734603 8.336061 7.850270 6.697933 24 C 6.612324 7.738671 8.112593 7.461926 6.338276 25 C 7.918477 8.962508 9.218191 8.505008 7.449111 26 C 9.069445 10.158157 10.503260 9.843356 8.769334 27 C 10.292756 11.322174 11.578280 10.875155 9.852583 28 C 10.503839 11.427574 11.517610 10.735274 9.797490 29 C 9.535181 10.386241 10.364860 9.527672 8.640655 30 C 8.204371 9.108951 9.155535 8.338765 7.389260 31 C 11.863700 12.741904 12.771320 11.969185 11.080238 32 H 4.611476 4.673304 4.871424 4.870480 4.750798 33 H 4.000795 5.089953 6.030143 5.974029 5.070813 34 H 1.083455 2.131574 3.400953 3.847442 3.402115 35 H 3.402834 2.150304 1.089353 2.173908 3.397278 36 H 3.972209 4.908595 4.903172 3.932323 2.700217 37 H 7.368015 8.600446 9.280096 8.863315 7.727777 38 H 9.132479 10.292386 10.770537 10.187068 9.068009 39 H 11.193110 12.251617 12.565501 11.895113 10.856316 40 H 9.933254 10.681594 10.522108 9.632986 8.841201 41 H 7.504717 8.332435 8.268506 7.395067 6.494456 42 H 4.046333 4.999598 5.092596 4.171277 2.932352 43 H 4.382098 5.610015 6.100880 5.449147 4.168708 21 22 23 24 25 21 C 0.000000 22 C 1.385658 0.000000 23 C 3.804658 2.433672 0.000000 24 C 3.532809 2.225673 1.397505 0.000000 25 C 4.804938 3.603099 2.547322 1.469767 0.000000 26 C 6.020026 4.728508 3.021416 2.507168 1.401873 27 C 7.217747 5.985721 4.404476 3.776872 2.422575 28 C 7.412254 6.328872 5.211787 4.264682 2.795139 29 C 6.470177 5.545465 4.960266 3.756492 2.422492 30 C 5.105166 4.160726 3.783366 2.477242 1.402481 31 C 8.791483 7.742861 6.616414 5.694692 4.225169 32 H 6.492832 7.729553 9.826632 9.944259 11.275708 33 H 4.645035 5.301166 6.692222 7.276851 8.727276 34 H 3.892773 4.635876 6.309203 6.641001 8.012280 35 H 6.066429 7.164683 9.292406 9.037105 10.085265 36 H 1.084501 2.091696 4.468433 3.871468 4.921390 37 H 4.853370 3.497760 1.081923 2.231900 2.932583 38 H 6.198356 4.840869 2.721744 2.743135 2.165995 39 H 8.153967 6.877444 5.065318 4.655936 3.408196 40 H 6.955099 6.189840 5.905732 4.626980 3.408363 41 H 4.474947 3.768382 4.051890 2.664946 2.148542 42 H 2.695540 3.876885 6.075936 5.884883 7.076371 43 H 2.826846 3.534509 5.249864 5.440387 6.761805 26 27 28 29 30 26 C 0.000000 27 C 1.386575 0.000000 28 C 2.410973 1.401836 0.000000 29 C 2.792786 2.430212 1.402181 0.000000 30 C 2.418896 2.793013 2.411000 1.386046 0.000000 31 C 3.717337 2.450565 1.430032 2.452866 3.718532 32 H 12.422667 13.665024 13.867519 12.856021 11.531756 33 H 9.581919 10.938201 11.497478 10.803372 9.429092 34 H 9.052230 10.330752 10.679783 9.822194 8.470533 35 H 11.375244 12.406485 12.286730 11.108666 9.951236 36 H 6.241277 7.312276 7.304173 6.218418 4.922251 37 H 2.890917 4.220030 5.258096 5.289699 4.299546 38 H 1.085353 2.132944 3.388497 3.877973 3.408857 39 H 2.151129 1.085043 2.157502 3.411501 3.878014 40 H 3.877911 3.411453 2.157737 1.085157 2.150764 41 H 3.397295 3.877655 3.399169 2.149606 1.084739 42 H 8.241196 9.397417 9.541754 8.560093 7.277479 43 H 7.725257 8.988923 9.391413 8.622046 7.297915 31 32 33 34 35 31 C 0.000000 32 H 15.222107 0.000000 33 H 12.919142 4.162566 0.000000 34 H 12.066990 4.891504 3.511115 0.000000 35 H 13.498880 5.454699 6.994001 4.273859 0.000000 36 H 8.620373 6.652707 5.423892 4.526811 5.884882 37 H 6.589768 10.690917 7.323332 7.062296 10.222580 38 H 4.581442 12.432539 9.303737 8.989668 11.676065 39 H 2.669666 14.558714 11.659342 11.165496 13.400436 40 H 2.673028 13.190271 11.435562 10.320003 11.202357 41 H 4.599413 10.772180 8.993798 7.883548 9.042588 42 H 10.865885 4.588106 3.834878 4.498668 6.126892 43 H 10.769631 5.159610 2.781747 4.405127 7.179937 36 37 38 39 40 36 H 0.000000 37 H 5.547994 0.000000 38 H 6.589443 2.238351 0.000000 39 H 8.311852 4.672819 2.459918 0.000000 40 H 6.548632 6.312780 4.963054 4.304456 0.000000 41 H 4.120085 4.777008 4.301098 4.962675 2.486342 42 H 2.697376 7.052750 8.377759 10.311050 8.928610 43 H 3.400290 6.078778 7.636453 9.787472 9.186199 41 42 43 41 H 0.000000 42 H 6.577990 0.000000 43 H 6.823649 1.785195 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3404942 0.0578820 0.0550418 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2816.3977027447 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2816.3527807842 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 : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.99D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-15847.chk" B after Tr= -0.000063 0.000050 -0.000024 Rot= 1.000000 -0.000001 0.000001 0.000003 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1267. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2312 24. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1267. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2460 1716. Error on total polarization charges = 0.00602 SCF Done: E(RAPFD) = -1753.57757939 A.U. after 6 cycles NFock= 6 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 -0.000000240 -0.000001515 0.000000488 2 9 0.000000274 -0.000000033 0.000000671 3 9 -0.000000135 0.000000397 0.000000809 4 8 -0.000001041 -0.000003740 -0.000000537 5 1 0.000001677 0.000000434 0.000000422 6 7 0.000000786 0.000000261 -0.000000633 7 7 0.000003026 0.000000744 -0.000000400 8 7 -0.000004790 -0.000000118 -0.000001990 9 7 0.000001071 0.000000281 -0.000000360 10 7 0.000000852 -0.000000444 0.000000763 11 6 -0.000003248 0.000002275 -0.000000367 12 6 0.000002035 0.000000348 0.000000848 13 6 -0.000000586 -0.000001514 0.000000949 14 6 -0.000000440 0.000008114 -0.000002116 15 6 0.000001859 -0.000004698 0.000003095 16 6 -0.000000225 0.000001734 -0.000001325 17 6 -0.000001926 -0.000002206 -0.000000506 18 6 -0.000001025 0.000001605 0.000000802 19 6 0.000000128 -0.000001384 0.000000740 20 6 -0.000002695 0.000001528 -0.000002133 21 6 -0.000000798 -0.000001452 -0.000000661 22 6 0.000001030 0.000002109 -0.000000075 23 6 0.000001276 0.000000111 -0.000001310 24 6 -0.000000179 -0.000000089 0.000001850 25 6 0.000000207 -0.000000310 0.000000156 26 6 0.000001577 -0.000000735 -0.000000989 27 6 0.000000442 0.000000403 0.000001338 28 6 0.000001067 -0.000001015 -0.000000003 29 6 0.000000091 0.000000331 0.000000557 30 6 0.000000183 -0.000001311 -0.000000443 31 6 0.000000212 -0.000000812 -0.000000157 32 1 -0.000000860 0.000000805 -0.000000414 33 1 -0.000000481 0.000000856 0.000000277 34 1 -0.000000414 -0.000000159 0.000000614 35 1 -0.000001422 -0.000000886 0.000000360 36 1 -0.000000828 0.000000324 -0.000000149 37 1 0.000000837 -0.000000409 0.000000317 38 1 0.000001333 -0.000000126 0.000000002 39 1 0.000001231 -0.000000333 0.000000038 40 1 0.000000126 -0.000000694 0.000000281 41 1 0.000000028 -0.000000235 0.000000054 42 1 -0.000000297 0.000000440 -0.000000748 43 1 0.000000283 0.000001121 -0.000000117 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008114 RMS 0.000001444 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003362 RMS 0.000000554 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= -7.69D-10 DEPred=-6.85D-10 R= 1.12D+00 Trust test= 1.12D+00 RLast= 3.25D-04 DXMaxT set to 1.26D-01 ITU= 0 0 0 0 0 0 0 0 0 1 -1 1 0 1 -1 0 0 Eigenvalues --- 0.00152 0.00483 0.00560 0.00949 0.01088 Eigenvalues --- 0.01341 0.01518 0.01575 0.01600 0.01793 Eigenvalues --- 0.01826 0.01842 0.02018 0.02048 0.02062 Eigenvalues --- 0.02100 0.02124 0.02133 0.02165 0.02167 Eigenvalues --- 0.02169 0.02195 0.02200 0.02204 0.02212 Eigenvalues --- 0.02296 0.02323 0.02348 0.02427 0.02465 Eigenvalues --- 0.02480 0.02531 0.03309 0.03749 0.05250 Eigenvalues --- 0.05433 0.05572 0.06433 0.06666 0.07594 Eigenvalues --- 0.08154 0.08225 0.09329 0.12701 0.14066 Eigenvalues --- 0.15705 0.15712 0.15936 0.15977 0.16000 Eigenvalues --- 0.16002 0.16012 0.16022 0.16048 0.16270 Eigenvalues --- 0.16317 0.17026 0.20256 0.21909 0.22090 Eigenvalues --- 0.22649 0.22984 0.23548 0.23635 0.23918 Eigenvalues --- 0.24024 0.24594 0.24791 0.24923 0.24984 Eigenvalues --- 0.25043 0.25119 0.25899 0.26123 0.26671 Eigenvalues --- 0.27482 0.28434 0.32503 0.34236 0.34481 Eigenvalues --- 0.34665 0.34897 0.35123 0.35238 0.35289 Eigenvalues --- 0.35307 0.35350 0.35412 0.35541 0.35761 Eigenvalues --- 0.35923 0.36228 0.36540 0.37427 0.40279 Eigenvalues --- 0.40648 0.41231 0.41465 0.41881 0.42323 Eigenvalues --- 0.43496 0.43757 0.44671 0.45399 0.45826 Eigenvalues --- 0.46167 0.46495 0.46923 0.47811 0.48434 Eigenvalues --- 0.50072 0.51135 0.51564 0.52276 0.52872 Eigenvalues --- 0.53903 0.54029 0.54879 0.56081 0.56916 Eigenvalues --- 0.60646 0.68787 1.26226 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-3.14474996D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.52493261D-03 Quartic linear search produced a step of 0.14847. Iteration 1 RMS(Cart)= 0.00009808 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 3.36466 0.00000 0.00000 0.00001 0.00001 3.36467 R2 3.20294 -0.00000 0.00000 0.00000 0.00000 3.20294 R3 2.54164 -0.00000 -0.00000 -0.00000 -0.00001 2.54163 R4 2.57977 0.00000 0.00000 0.00001 0.00001 2.57978 R5 1.82667 -0.00000 -0.00000 -0.00000 -0.00000 1.82667 R6 2.66965 0.00000 0.00000 0.00001 0.00001 2.66966 R7 2.56921 0.00000 -0.00000 0.00000 0.00000 2.56921 R8 2.49185 0.00000 -0.00000 -0.00000 -0.00000 2.49184 R9 2.55390 0.00000 -0.00000 0.00000 0.00000 2.55390 R10 2.49437 -0.00000 0.00000 -0.00000 -0.00000 2.49437 R11 2.54709 -0.00000 0.00000 -0.00000 0.00000 2.54709 R12 2.71686 0.00000 0.00000 0.00000 0.00000 2.71686 R13 2.53070 0.00000 -0.00000 -0.00000 -0.00000 2.53070 R14 2.53788 0.00000 -0.00000 0.00000 0.00000 2.53789 R15 2.19713 0.00000 0.00000 0.00000 0.00000 2.19713 R16 2.04318 0.00000 -0.00000 -0.00000 -0.00000 2.04318 R17 2.04030 0.00000 -0.00000 -0.00000 -0.00000 2.04030 R18 2.92437 -0.00000 -0.00000 -0.00001 -0.00001 2.92436 R19 2.05596 -0.00000 -0.00000 -0.00000 -0.00000 2.05596 R20 2.06545 -0.00000 -0.00000 -0.00000 -0.00000 2.06545 R21 2.96062 -0.00000 -0.00000 -0.00001 -0.00001 2.96061 R22 2.78449 -0.00000 0.00000 0.00000 0.00000 2.78450 R23 2.64056 0.00000 0.00000 0.00000 0.00000 2.64056 R24 2.63711 0.00000 0.00000 0.00000 0.00000 2.63711 R25 2.62504 -0.00000 -0.00000 -0.00000 -0.00000 2.62504 R26 2.04743 -0.00000 -0.00000 0.00000 0.00000 2.04743 R27 2.64660 0.00000 0.00000 0.00001 0.00001 2.64661 R28 2.59917 -0.00000 -0.00000 -0.00000 -0.00000 2.59917 R29 2.05858 -0.00000 -0.00000 -0.00000 -0.00000 2.05858 R30 2.57965 -0.00000 -0.00000 -0.00001 -0.00001 2.57964 R31 2.61851 -0.00000 0.00000 0.00000 0.00000 2.61851 R32 2.04941 0.00000 -0.00000 -0.00000 -0.00000 2.04941 R33 2.64090 0.00000 -0.00000 -0.00000 -0.00000 2.64090 R34 2.04454 0.00000 -0.00000 -0.00000 -0.00000 2.04454 R35 2.77746 -0.00000 0.00000 0.00000 0.00000 2.77746 R36 2.64916 -0.00000 -0.00000 -0.00000 -0.00000 2.64916 R37 2.65031 -0.00000 0.00000 0.00000 0.00000 2.65031 R38 2.62025 0.00000 -0.00000 0.00000 0.00000 2.62025 R39 2.05102 -0.00000 -0.00000 -0.00000 -0.00000 2.05102 R40 2.64909 -0.00000 0.00000 0.00000 0.00000 2.64909 R41 2.05043 -0.00000 -0.00000 -0.00000 -0.00000 2.05043 R42 2.64974 0.00000 0.00000 0.00000 0.00000 2.64974 R43 2.70237 0.00000 -0.00000 -0.00000 -0.00000 2.70237 R44 2.61925 0.00000 -0.00000 -0.00000 -0.00000 2.61925 R45 2.05065 -0.00000 -0.00000 -0.00000 -0.00000 2.05065 R46 2.04986 0.00000 -0.00000 -0.00000 -0.00000 2.04986 A1 1.55088 0.00000 -0.00000 -0.00000 -0.00000 1.55088 A2 1.89525 -0.00000 0.00000 -0.00000 -0.00000 1.89525 A3 1.78660 0.00000 -0.00000 0.00000 0.00000 1.78660 A4 1.78365 0.00000 0.00000 -0.00000 0.00000 1.78365 A5 1.91621 0.00000 -0.00000 0.00000 0.00000 1.91621 A6 2.10567 -0.00000 0.00000 0.00000 0.00000 2.10568 A7 2.25146 -0.00000 0.00000 0.00001 0.00001 2.25146 A8 1.95750 -0.00000 -0.00000 0.00000 0.00000 1.95750 A9 2.01258 -0.00000 -0.00000 -0.00000 -0.00000 2.01258 A10 2.15013 0.00000 0.00000 0.00000 0.00000 2.15013 A11 2.12044 0.00000 -0.00000 -0.00000 -0.00000 2.12044 A12 1.92559 -0.00000 0.00000 -0.00000 0.00000 1.92559 A13 2.21850 0.00000 -0.00000 0.00000 0.00000 2.21851 A14 2.13909 -0.00000 -0.00000 -0.00000 -0.00000 2.13909 A15 1.93319 -0.00000 -0.00000 -0.00000 -0.00000 1.93319 A16 1.87951 -0.00000 0.00000 -0.00000 -0.00000 1.87951 A17 1.91872 0.00000 -0.00000 0.00000 0.00000 1.91872 A18 1.92682 0.00000 0.00000 0.00000 0.00000 1.92682 A19 1.88812 0.00000 -0.00000 0.00000 -0.00000 1.88812 A20 1.91772 -0.00000 -0.00000 -0.00000 -0.00000 1.91772 A21 1.82902 -0.00000 -0.00000 -0.00001 -0.00001 1.82901 A22 1.94847 0.00000 -0.00000 0.00000 0.00000 1.94847 A23 1.96006 -0.00000 0.00000 -0.00000 -0.00000 1.96006 A24 1.90319 0.00000 0.00000 0.00001 0.00002 1.90321 A25 1.95911 0.00000 0.00000 0.00001 0.00002 1.95912 A26 1.86493 -0.00000 -0.00001 -0.00002 -0.00002 1.86491 A27 2.08486 0.00000 -0.00000 0.00000 0.00000 2.08486 A28 2.11724 -0.00000 0.00000 0.00000 0.00000 2.11724 A29 2.07562 -0.00000 -0.00000 -0.00001 -0.00001 2.07561 A30 2.08048 0.00000 0.00000 0.00000 0.00000 2.08048 A31 2.13046 -0.00000 -0.00000 -0.00000 -0.00001 2.13045 A32 2.06966 -0.00000 0.00000 0.00000 0.00000 2.06966 A33 2.07026 0.00000 0.00000 0.00000 0.00000 2.07026 A34 2.09153 0.00000 0.00000 0.00000 0.00000 2.09153 A35 2.11986 -0.00000 -0.00000 -0.00000 -0.00000 2.11986 A36 2.05290 -0.00000 0.00000 0.00000 0.00000 2.05290 A37 2.07557 -0.00000 -0.00000 -0.00000 -0.00000 2.07557 A38 2.15286 0.00000 -0.00000 0.00000 0.00000 2.15286 A39 2.12962 0.00000 -0.00000 -0.00000 -0.00000 2.12962 A40 2.06735 -0.00000 -0.00000 -0.00000 -0.00001 2.06734 A41 2.11154 0.00000 -0.00000 -0.00000 -0.00000 2.11154 A42 2.10271 0.00000 0.00000 0.00001 0.00001 2.10272 A43 2.22450 0.00000 0.00000 -0.00000 -0.00000 2.22450 A44 2.04829 -0.00000 0.00000 0.00000 0.00000 2.04830 A45 2.01037 -0.00000 -0.00000 0.00000 -0.00000 2.01037 A46 1.96607 -0.00000 -0.00000 -0.00000 -0.00000 1.96607 A47 2.19469 -0.00000 0.00000 -0.00000 -0.00000 2.19469 A48 2.12113 0.00000 -0.00000 0.00000 0.00000 2.12113 A49 1.94722 0.00000 0.00000 0.00000 0.00000 1.94722 A50 2.10340 -0.00000 0.00000 0.00000 0.00000 2.10341 A51 2.23237 -0.00000 -0.00000 -0.00000 -0.00000 2.23236 A52 2.00301 -0.00000 0.00000 0.00000 0.00000 2.00301 A53 2.09261 0.00000 0.00000 0.00000 0.00000 2.09262 A54 2.18743 -0.00000 -0.00000 -0.00000 -0.00001 2.18742 A55 2.12265 -0.00000 -0.00000 -0.00000 -0.00000 2.12265 A56 2.07996 -0.00000 -0.00000 -0.00000 -0.00000 2.07996 A57 2.08058 0.00000 0.00000 0.00000 0.00000 2.08058 A58 2.10549 -0.00000 -0.00000 -0.00000 -0.00000 2.10549 A59 2.10458 -0.00000 -0.00000 -0.00000 -0.00000 2.10458 A60 2.07302 0.00000 0.00000 0.00000 0.00000 2.07302 A61 2.08885 -0.00000 -0.00000 -0.00000 -0.00000 2.08885 A62 2.10323 0.00000 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2.93541 D25 0.84648 -0.00000 -0.00000 -0.00003 -0.00003 0.84645 D26 0.01221 0.00000 -0.00000 0.00001 0.00001 0.01222 D27 -3.07778 0.00000 0.00000 0.00001 0.00002 -3.07776 D28 -0.01393 0.00000 -0.00000 0.00000 0.00000 -0.01393 D29 -3.13886 0.00000 0.00000 0.00000 0.00001 -3.13885 D30 1.20748 0.00000 -0.00000 0.00000 0.00000 1.20748 D31 -0.88077 0.00000 -0.00000 0.00000 -0.00000 -0.88077 D32 -2.94378 0.00000 0.00000 0.00000 0.00000 -2.94378 D33 -2.99549 0.00000 -0.00000 0.00000 0.00000 -2.99549 D34 1.19945 -0.00000 -0.00000 -0.00000 -0.00000 1.19945 D35 -0.86356 -0.00000 0.00000 0.00000 0.00000 -0.86356 D36 -0.89654 0.00000 -0.00000 0.00000 0.00000 -0.89654 D37 -2.98478 -0.00000 -0.00000 -0.00000 -0.00000 -2.98478 D38 1.23539 -0.00000 0.00000 0.00000 0.00000 1.23539 D39 -0.08884 0.00000 0.00000 0.00001 0.00002 -0.08882 D40 -3.11703 0.00000 0.00000 0.00001 0.00001 -3.11702 D41 1.92377 -0.00000 0.00000 0.00001 0.00002 1.92379 D42 -1.10442 -0.00000 0.00000 0.00001 0.00001 -1.10441 D43 -2.23815 0.00000 0.00001 0.00003 0.00003 -2.23811 D44 1.01685 0.00000 0.00001 0.00002 0.00003 1.01688 D45 0.12687 -0.00000 -0.00000 0.00000 -0.00000 0.12687 D46 -3.00822 -0.00000 0.00000 0.00001 0.00001 -3.00821 D47 -1.92871 0.00000 -0.00000 0.00000 0.00000 -1.92871 D48 1.21938 0.00000 0.00000 0.00001 0.00001 1.21940 D49 2.26895 0.00000 -0.00001 -0.00001 -0.00002 2.26894 D50 -0.86614 -0.00000 -0.00000 -0.00000 -0.00000 -0.86614 D51 -3.05815 -0.00000 0.00000 -0.00000 0.00000 -3.05815 D52 0.00508 0.00000 0.00000 0.00000 0.00000 0.00509 D53 -0.02724 -0.00000 0.00000 0.00000 0.00001 -0.02723 D54 3.03599 0.00000 0.00000 0.00001 0.00001 3.03600 D55 0.02780 0.00000 -0.00000 -0.00000 -0.00000 0.02780 D56 3.10952 0.00000 -0.00000 0.00000 0.00000 3.10952 D57 -3.00098 -0.00000 -0.00000 -0.00001 -0.00001 -3.00098 D58 0.08075 0.00000 -0.00000 -0.00000 -0.00000 0.08074 D59 3.13975 -0.00000 0.00000 0.00000 0.00000 3.13976 D60 -0.06132 0.00000 -0.00000 -0.00001 -0.00001 -0.06133 D61 0.07378 -0.00000 0.00000 -0.00000 -0.00000 0.07378 D62 -3.12729 -0.00000 -0.00000 -0.00001 -0.00001 -3.12731 D63 -3.10652 0.00000 -0.00000 0.00000 -0.00000 -3.10653 D64 0.09826 0.00000 0.00000 0.00001 0.00001 0.09827 D65 0.09526 0.00000 0.00000 0.00001 0.00001 0.09527 D66 -2.98314 0.00000 0.00000 0.00002 0.00002 -2.98312 D67 -0.04111 -0.00000 -0.00000 -0.00001 -0.00001 -0.04112 D68 3.03426 -0.00000 -0.00000 -0.00002 -0.00002 3.03424 D69 3.03387 0.00000 0.00000 0.00001 0.00001 3.03388 D70 -0.04631 0.00000 0.00000 0.00001 0.00001 -0.04631 D71 0.07536 -0.00000 0.00001 0.00001 0.00002 0.07538 D72 -3.12493 -0.00000 0.00001 0.00001 0.00002 -3.12491 D73 -3.07262 -0.00000 0.00001 0.00001 0.00001 -3.07261 D74 0.01028 -0.00000 0.00000 0.00000 0.00000 0.01029 D75 0.00932 -0.00000 0.00000 -0.00001 -0.00001 0.00931 D76 3.13321 -0.00000 -0.00000 -0.00002 -0.00002 3.13319 D77 -3.11092 0.00000 0.00000 0.00001 0.00001 -3.11091 D78 0.01297 0.00000 -0.00000 0.00001 0.00001 0.01298 D79 -2.97088 0.00000 0.00002 0.00011 0.00012 -2.97076 D80 0.16877 0.00000 0.00002 0.00010 0.00012 0.16889 D81 0.18926 0.00000 0.00002 0.00011 0.00013 0.18939 D82 -2.95428 0.00000 0.00002 0.00011 0.00013 -2.95415 D83 -3.13672 0.00000 0.00000 0.00000 0.00000 -3.13672 D84 0.01966 0.00000 0.00000 0.00001 0.00001 0.01968 D85 0.00681 0.00000 0.00000 0.00001 0.00001 0.00682 D86 -3.11999 0.00000 0.00000 0.00001 0.00002 -3.11997 D87 3.13709 -0.00000 -0.00000 -0.00000 -0.00001 3.13708 D88 -0.00281 0.00000 -0.00000 -0.00000 -0.00000 -0.00281 D89 -0.00640 -0.00000 -0.00000 -0.00001 -0.00001 -0.00641 D90 3.13689 -0.00000 -0.00000 -0.00000 -0.00000 3.13688 D91 -0.00240 -0.00000 -0.00000 -0.00000 -0.00000 -0.00240 D92 -3.13885 0.00000 0.00000 0.00000 0.00000 -3.13884 D93 3.12467 -0.00000 -0.00000 -0.00001 -0.00001 3.12465 D94 -0.01178 -0.00000 -0.00000 -0.00001 -0.00001 -0.01179 D95 -0.00251 -0.00000 -0.00000 -0.00000 -0.00000 -0.00251 D96 3.14152 -0.00000 -0.00000 -0.00000 -0.00000 3.14152 D97 3.13397 -0.00000 -0.00000 -0.00001 -0.00001 3.13397 D98 -0.00518 -0.00000 -0.00000 -0.00000 -0.00001 -0.00519 D99 0.00292 0.00000 0.00000 0.00000 0.00000 0.00292 D100 -3.14034 0.00000 0.00000 0.00000 0.00000 -3.14033 D101 -3.14112 0.00000 0.00000 0.00000 0.00000 -3.14111 D102 -0.00119 0.00000 0.00000 0.00000 0.00000 -0.00118 D103 0.00158 0.00000 0.00000 0.00000 0.00000 0.00158 D104 3.14145 -0.00000 -0.00000 -0.00000 -0.00000 3.14145 D105 -3.13834 0.00000 0.00000 0.00000 0.00000 -3.13834 D106 0.00153 -0.00000 0.00000 0.00000 0.00000 0.00153 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000571 0.000006 NO RMS Displacement 0.000098 0.000004 NO Predicted change in Energy=-4.200720D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.188758 5.322347 7.766509 2 9 0 -0.089291 7.408181 1.301169 3 9 0 3.018445 10.138035 4.854818 4 8 0 2.704532 5.902159 5.079590 5 1 0 1.752286 5.740544 5.041046 6 7 0 4.800999 6.207265 1.524002 7 7 0 4.796551 8.213674 2.572615 8 7 0 4.682289 7.207217 3.467293 9 7 0 1.888513 7.704168 8.784704 10 7 0 -0.105556 9.175571 15.969461 11 6 0 4.868094 7.561715 1.427132 12 6 0 4.674326 6.023051 2.823540 13 6 0 4.422183 7.485105 4.853694 14 6 0 2.921348 7.294586 5.179221 15 6 0 2.066604 8.088644 4.133568 16 6 0 1.309870 7.388063 3.190668 17 6 0 0.633811 8.094477 2.203983 18 6 0 0.634845 9.494738 2.176759 19 6 0 1.423183 10.149811 3.093920 20 6 0 2.147596 9.478382 4.036192 21 6 0 2.567534 7.821893 6.508859 22 6 0 2.206716 7.097812 7.633833 23 6 0 1.755330 5.482441 9.397237 24 6 0 1.645938 6.824774 9.770325 25 6 0 1.277063 7.307627 11.108608 26 6 0 1.213287 6.442918 12.210179 27 6 0 0.857341 6.919348 13.462740 28 6 0 0.561187 8.279330 13.629740 29 6 0 0.627578 9.154101 12.535902 30 6 0 0.983986 8.667358 11.288033 31 6 0 0.193611 8.774358 14.920020 32 1 0 4.980221 8.083054 0.486582 33 1 0 4.574943 5.080840 3.341300 34 1 0 1.289217 6.305257 3.159361 35 1 0 -0.025918 10.008592 1.479597 36 1 0 2.580601 8.898642 6.637635 37 1 0 1.581443 4.606507 10.008023 38 1 0 1.455025 5.390497 12.100813 39 1 0 0.811115 6.248677 14.314433 40 1 0 0.398268 10.205986 12.671992 41 1 0 1.038951 9.333457 10.433663 42 1 0 4.724853 8.512004 5.047441 43 1 0 4.997324 6.802796 5.484798 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165251 0.000000 3 F 5.688337 5.453306 0.000000 4 O 2.796737 4.934573 4.253435 0.000000 5 H 2.791692 4.489888 4.579931 0.966633 0.000000 6 N 6.824644 5.040515 5.451861 4.138896 4.677828 7 N 6.491294 5.112421 3.474662 4.000571 4.634337 8 N 5.315419 5.244087 3.644626 2.866042 3.634934 9 N 2.607670 7.746135 4.758620 4.200119 4.229581 10 N 9.348778 14.774394 11.585379 11.713289 11.605225 11 C 7.237493 4.961362 4.669867 4.558023 5.107377 12 C 5.576914 5.189243 4.878640 2.997409 3.679057 13 C 4.260305 5.742799 3.001420 2.346715 3.194831 14 C 3.334737 4.910818 2.863541 1.412724 1.949575 15 C 4.567885 3.624003 2.371962 2.466298 2.536905 16 C 5.096857 2.351226 3.640188 2.778673 2.516734 17 C 6.406579 1.344973 4.109688 4.166925 3.852391 18 C 7.146244 2.375869 3.642441 5.061290 4.852504 19 C 6.761923 3.608056 2.376080 4.860791 4.831277 20 C 5.584764 4.095088 1.365162 3.766727 3.890686 21 C 2.823629 5.860880 2.881612 2.397282 2.674157 22 C 1.780506 6.743190 4.198188 2.863838 2.961625 23 C 1.694923 8.523931 6.625978 4.440633 4.363831 24 C 2.562659 8.664755 6.084709 4.896411 4.853137 25 C 3.992762 9.902670 7.081914 6.353115 6.284655 26 C 4.685449 11.028823 8.426970 7.304899 7.223595 27 C 6.063838 12.208148 9.440690 8.644304 8.550756 28 C 6.765369 12.376416 9.300116 9.129619 9.034922 29 C 6.314011 11.392162 8.104531 8.395562 8.312051 30 C 5.004169 10.122988 6.905662 7.010804 6.941280 31 C 8.189610 13.690127 10.542656 10.554067 10.451202 32 H 8.271101 5.178703 5.210854 5.570528 6.053930 33 H 5.033356 5.597653 5.503512 2.682284 3.360318 34 H 4.795946 2.563124 4.533761 2.419273 2.018433 35 H 8.148064 2.607296 4.547199 6.105580 5.836280 36 H 3.770648 6.150420 2.215003 3.379612 3.634389 37 H 2.430153 9.297851 7.695343 5.218189 5.097655 38 H 4.396499 11.094515 8.802718 7.149870 7.074688 39 H 6.755094 13.095809 10.463447 9.433315 9.334865 40 H 7.149793 11.720112 8.244886 9.026979 8.944544 41 H 4.952249 9.401173 5.974048 6.573741 6.519063 42 H 4.898879 6.199110 2.364934 3.300610 4.064135 43 H 3.909729 6.613841 3.928951 2.496445 3.443192 6 7 8 9 10 6 N 0.000000 7 N 2.263909 0.000000 8 N 2.188693 1.351466 0.000000 9 N 7.964991 6.877960 6.027189 0.000000 10 N 15.542085 14.297951 13.531522 7.600136 0.000000 11 C 1.359567 1.319962 2.079050 7.939274 15.453837 12 C 1.318627 2.208332 1.347862 6.791347 14.338790 13 C 3.586533 2.423692 1.437700 4.681914 12.120990 14 C 4.251585 3.339986 2.457486 3.772800 11.363518 15 C 4.222125 3.147193 2.839480 4.670396 12.082551 16 C 4.044755 3.636010 3.388574 5.632760 12.980607 17 C 4.624868 4.180730 4.332823 6.710627 13.827647 18 C 5.347000 4.372370 4.824938 6.960084 13.816248 19 C 5.423832 3.924283 4.406817 6.211499 13.002528 20 C 4.904269 3.280016 3.450580 5.075759 12.147893 21 C 5.695980 4.540488 3.755148 2.377898 9.923751 22 C 6.697268 5.793818 4.847729 1.339189 8.896425 23 C 8.472856 7.955132 6.834191 2.308464 7.765065 24 C 8.850851 7.978875 7.006704 1.342991 6.857351 25 C 10.271007 9.277440 8.366321 2.435496 5.387833 26 C 11.274821 10.433504 9.436958 3.712218 4.831039 27 C 12.593369 11.652789 10.706169 4.854202 3.507330 28 C 12.993012 11.840720 11.018541 5.056380 2.592699 29 C 12.139325 10.841210 10.122781 4.214706 3.511022 30 C 10.768377 9.523655 8.773450 2.830646 4.833338 31 C 14.396919 13.189384 12.400367 6.454464 1.162669 32 H 2.151034 2.098173 3.120977 8.863467 16.333349 33 H 2.150001 3.233363 2.132810 6.612821 14.076376 34 H 3.875128 4.035805 3.524385 5.827571 13.201619 35 H 6.144200 5.260478 5.828023 7.895569 14.514008 36 H 6.190550 4.680171 4.162820 2.552579 9.714686 37 H 9.214476 8.867574 7.691559 3.344593 7.698120 38 H 11.123470 10.484402 9.394326 4.066640 5.632818 39 H 13.398358 12.554490 11.557042 5.818689 3.485127 40 H 12.635326 11.194267 10.586402 4.857049 3.491261 41 H 10.164061 8.784620 8.144023 2.468887 5.655076 42 H 4.210967 2.493774 2.049671 4.760731 11.960924 43 H 4.010125 3.242175 2.081617 4.622398 11.899480 11 12 13 14 15 11 C 0.000000 12 C 2.086861 0.000000 13 C 3.456303 2.514498 0.000000 14 C 4.235486 3.199838 1.547504 0.000000 15 C 3.930751 3.575341 2.536059 1.566686 0.000000 16 C 3.975069 3.649330 3.530094 2.561239 1.397326 17 C 4.337798 4.582621 4.663053 3.837277 2.403379 18 C 4.713694 5.365477 5.054556 4.368472 2.802880 19 C 4.619939 5.260530 4.380806 3.839959 2.396511 20 C 4.228701 4.449068 3.132923 2.583443 1.395498 21 C 5.584283 4.610421 2.508530 1.473491 2.442150 22 C 6.769141 5.512089 3.575956 2.564087 3.640499 23 C 8.805410 7.212925 5.636182 4.736573 5.881785 24 C 8.974087 7.620480 5.684790 4.788072 5.792008 25 C 10.329135 9.046208 7.003373 6.153168 7.062898 26 C 11.440430 10.013195 8.093272 7.285409 8.286628 27 C 12.702544 11.338664 9.335087 8.545035 9.479610 28 C 12.960249 11.780606 9.620659 8.829007 9.616648 29 C 11.996767 10.977687 8.729312 7.927164 8.590995 30 C 10.655802 9.605135 7.390510 6.554042 7.259017 31 C 14.331061 13.189819 10.994268 10.223182 10.969314 32 H 1.081204 3.130265 4.443041 5.184737 4.667945 33 H 3.147176 1.079682 2.844497 3.318584 3.995790 34 H 4.169852 3.413412 3.752103 2.778931 2.175747 35 H 5.471866 6.307378 6.126836 5.453387 3.886954 36 H 5.845454 5.215364 2.927790 2.194556 2.681537 37 H 9.652306 7.949171 6.551583 5.686690 6.846158 38 H 11.414495 9.840316 8.106303 7.326943 8.433920 39 H 13.574449 12.125012 10.201674 9.433934 10.421695 40 H 12.386217 11.522743 9.204394 8.425188 8.953834 41 H 9.945803 9.060282 6.782236 5.942186 6.503601 42 H 3.745692 3.338140 1.087966 2.179932 2.842655 43 H 4.130049 2.791886 1.092989 2.155205 3.473953 16 17 18 19 20 16 C 0.000000 17 C 1.389109 0.000000 18 C 2.433465 1.400526 0.000000 19 C 2.765764 2.374762 1.375421 0.000000 20 C 2.405438 2.750224 2.397118 1.365088 0.000000 21 C 3.574957 4.727108 5.029990 4.288420 3.005726 22 C 4.542058 5.740265 6.164065 5.526249 4.314352 23 C 6.507789 7.734561 8.336025 7.850252 6.697927 24 C 6.612270 7.738609 8.112538 7.461894 6.338263 25 C 7.918416 8.962435 9.218125 8.504973 7.449099 26 C 9.069411 10.158120 10.503225 9.843337 8.769324 27 C 10.292713 11.322124 11.578235 10.875132 9.852574 28 C 10.503766 11.427483 11.517527 10.735234 9.797479 29 C 9.535083 10.386115 10.364745 9.527615 8.640641 30 C 8.204274 9.108830 9.155423 8.338707 7.389245 31 C 11.863623 12.741806 12.771232 11.969142 11.080227 32 H 4.611570 4.673423 4.871534 4.870546 4.750835 33 H 4.000834 5.089992 6.030176 5.974048 5.070825 34 H 1.083455 2.131575 3.400956 3.847443 3.402112 35 H 3.402832 2.150305 1.089352 2.173909 3.397273 36 H 3.972176 4.908558 4.903133 3.932296 2.700203 37 H 7.367980 8.600406 9.280062 8.863300 7.727772 38 H 9.132471 10.292383 10.770532 10.187060 9.067997 39 H 11.193083 12.251588 12.565474 11.895099 10.856308 40 H 9.933136 10.681440 10.521965 9.632915 8.841187 41 H 7.504594 8.332277 8.268360 7.394991 6.494439 42 H 4.046352 4.999621 5.092617 4.171292 2.932365 43 H 4.382110 5.610030 6.100893 5.449155 4.168713 21 22 23 24 25 21 C 0.000000 22 C 1.385658 0.000000 23 C 3.804659 2.433673 0.000000 24 C 3.532809 2.225673 1.397505 0.000000 25 C 4.804942 3.603101 2.547319 1.469767 0.000000 26 C 6.020017 4.728502 3.021419 2.507168 1.401873 27 C 7.217742 5.985718 4.404475 3.776871 2.422574 28 C 7.412262 6.328875 5.211780 4.264681 2.795138 29 C 6.470197 5.545474 4.960255 3.756492 2.422491 30 C 5.105187 4.160736 3.783355 2.477243 1.402482 31 C 8.791492 7.742863 6.616405 5.694690 4.225167 32 H 6.492849 7.729569 9.826641 9.944275 11.275731 33 H 4.645051 5.301180 6.692225 7.276863 8.727294 34 H 3.892739 4.635822 6.309150 6.640933 8.012204 35 H 6.066393 7.164630 9.292357 9.037033 10.085178 36 H 1.084501 2.091695 4.468434 3.871469 4.921396 37 H 4.853373 3.497763 1.081923 2.231898 2.932573 38 H 6.198331 4.840855 2.721757 2.743132 2.165994 39 H 8.153956 6.877438 5.065321 4.655935 3.408196 40 H 6.955128 6.189852 5.905719 4.626980 3.408362 41 H 4.474983 3.768399 4.051876 2.664947 2.148542 42 H 2.695556 3.876903 6.075940 5.884904 7.076406 43 H 2.826861 3.534527 5.249861 5.440406 6.761837 26 27 28 29 30 26 C 0.000000 27 C 1.386575 0.000000 28 C 2.410974 1.401837 0.000000 29 C 2.792787 2.430214 1.402182 0.000000 30 C 2.418897 2.793014 2.410999 1.386045 0.000000 31 C 3.717336 2.450564 1.430030 2.452866 3.718531 32 H 12.422664 13.665030 13.867552 12.856079 11.531811 33 H 9.581911 10.938200 11.497503 10.803418 9.429138 34 H 9.052183 10.330694 10.679692 9.822076 8.470418 35 H 11.375195 12.406421 12.286620 11.108514 9.951092 36 H 6.241264 7.312270 7.304185 6.218449 4.922284 37 H 2.890923 4.220026 5.258078 5.289672 4.299522 38 H 1.085352 2.132945 3.388498 3.877974 3.408857 39 H 2.151129 1.085043 2.157503 3.411502 3.878015 40 H 3.877912 3.411454 2.157737 1.085157 2.150763 41 H 3.397295 3.877656 3.399170 2.149606 1.084738 42 H 8.241179 9.397417 9.541809 8.560198 7.277583 43 H 7.725232 8.988916 9.391462 8.622145 7.298014 31 32 33 34 35 31 C 0.000000 32 H 15.222144 0.000000 33 H 12.919168 4.162566 0.000000 34 H 12.066893 4.891607 3.511167 0.000000 35 H 13.498759 5.454833 6.994040 4.273860 0.000000 36 H 8.620387 6.652730 5.423913 4.526776 5.884835 37 H 6.589747 10.690927 7.323335 7.062246 10.222533 38 H 4.581442 12.432507 9.303701 8.989652 11.676053 39 H 2.669665 14.558704 11.659326 11.165456 13.400395 40 H 2.673028 13.190350 11.435626 10.319865 11.202169 41 H 4.599412 10.772258 8.993865 7.883406 9.042403 42 H 10.865947 4.588099 3.834877 4.498686 6.126918 43 H 10.769686 5.159604 2.781749 4.405140 7.179953 36 37 38 39 40 36 H 0.000000 37 H 5.547996 0.000000 38 H 6.589410 2.238390 0.000000 39 H 8.311836 4.672825 2.459920 0.000000 40 H 6.548678 6.312748 4.963055 4.304457 0.000000 41 H 4.120143 4.776978 4.301098 4.962676 2.486342 42 H 2.697410 7.052752 8.377687 10.311020 8.928756 43 H 3.400317 6.078774 7.636369 9.787433 9.186336 41 42 43 41 H 0.000000 42 H 6.578149 0.000000 43 H 6.823799 1.785193 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3404888 0.0578822 0.0550418 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2816.3953201145 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2816.3503984034 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 : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.99D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-15847.chk" B after Tr= -0.000111 0.000069 -0.000038 Rot= 1.000000 -0.000001 0.000001 0.000004 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1373. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 1993 766. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3194. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3189 996. Error on total polarization charges = 0.00602 SCF Done: E(RAPFD) = -1753.57757939 A.U. after 6 cycles NFock= 6 Conv=0.56D-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 0.000000563 0.000000391 0.000001502 2 9 -0.000000684 -0.000000883 -0.000000611 3 9 -0.000001777 -0.000001315 -0.000001225 4 8 0.000001098 -0.000000597 -0.000000264 5 1 -0.000000498 0.000000035 0.000000081 6 7 -0.000001623 0.000001020 -0.000001951 7 7 -0.000003235 0.000000934 -0.000000484 8 7 -0.000000146 0.000000040 -0.000001878 9 7 0.000001096 0.000000600 0.000000420 10 7 0.000000968 -0.000000609 0.000000209 11 6 0.000002222 0.000001362 0.000000302 12 6 -0.000000078 0.000000993 0.000002128 13 6 -0.000000414 -0.000000791 0.000000895 14 6 -0.000001848 0.000004160 -0.000000777 15 6 0.000000857 -0.000003313 0.000000640 16 6 0.000000391 0.000000899 -0.000000846 17 6 -0.000001034 0.000001116 0.000001235 18 6 -0.000001121 -0.000000889 0.000000562 19 6 -0.000001351 -0.000000552 -0.000000691 20 6 0.000001230 0.000001824 0.000002070 21 6 -0.000000134 -0.000002273 -0.000000664 22 6 0.000000701 0.000000230 -0.000000031 23 6 0.000000324 0.000000219 -0.000001952 24 6 0.000000291 -0.000000552 0.000001987 25 6 0.000000484 0.000000437 -0.000000276 26 6 0.000001523 -0.000000381 -0.000001265 27 6 0.000000367 0.000001058 0.000001121 28 6 0.000001402 -0.000001482 -0.000001065 29 6 -0.000000050 0.000000012 0.000001397 30 6 0.000000425 -0.000002336 -0.000000943 31 6 -0.000000087 -0.000000328 0.000001153 32 1 -0.000000841 0.000000761 -0.000000756 33 1 -0.000000182 0.000000444 0.000000289 34 1 -0.000000513 -0.000000128 -0.000000005 35 1 -0.000001355 -0.000000660 0.000000154 36 1 -0.000000651 0.000000569 -0.000000422 37 1 0.000000839 -0.000000542 0.000000331 38 1 0.000001345 -0.000000440 -0.000000153 39 1 0.000001186 -0.000000425 0.000000234 40 1 0.000000058 -0.000000518 0.000000326 41 1 0.000000053 -0.000000071 -0.000000121 42 1 -0.000000251 0.000001213 -0.000000740 43 1 0.000000451 0.000000770 0.000000081 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004160 RMS 0.000001099 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002567 RMS 0.000000558 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= -4.67D-10 DEPred=-4.20D-10 R= 1.11D+00 Trust test= 1.11D+00 RLast= 3.03D-04 DXMaxT set to 1.26D-01 ITU= 0 0 0 0 0 0 0 0 0 0 1 -1 1 0 1 -1 0 0 Eigenvalues --- 0.00127 0.00403 0.00559 0.00830 0.00999 Eigenvalues --- 0.01337 0.01530 0.01552 0.01651 0.01793 Eigenvalues --- 0.01825 0.01850 0.02016 0.02049 0.02062 Eigenvalues --- 0.02101 0.02124 0.02133 0.02166 0.02167 Eigenvalues --- 0.02169 0.02195 0.02200 0.02204 0.02210 Eigenvalues --- 0.02299 0.02308 0.02385 0.02441 0.02477 Eigenvalues --- 0.02519 0.02641 0.03518 0.04396 0.05388 Eigenvalues --- 0.05556 0.05861 0.06453 0.06593 0.07822 Eigenvalues --- 0.08181 0.08240 0.09313 0.12684 0.14074 Eigenvalues --- 0.15693 0.15796 0.15927 0.15955 0.15997 Eigenvalues --- 0.16001 0.16012 0.16017 0.16046 0.16236 Eigenvalues --- 0.16335 0.17295 0.21107 0.21862 0.22055 Eigenvalues --- 0.22828 0.22992 0.23510 0.23624 0.23947 Eigenvalues --- 0.24026 0.24504 0.24852 0.24920 0.24982 Eigenvalues --- 0.25050 0.25112 0.25900 0.26000 0.26798 Eigenvalues --- 0.27433 0.28601 0.32598 0.34285 0.34514 Eigenvalues --- 0.34686 0.34907 0.35075 0.35252 0.35290 Eigenvalues --- 0.35310 0.35387 0.35449 0.35534 0.35771 Eigenvalues --- 0.35927 0.36296 0.36583 0.37745 0.40111 Eigenvalues --- 0.40889 0.41221 0.41469 0.42020 0.42325 Eigenvalues --- 0.43661 0.43830 0.44720 0.45402 0.45942 Eigenvalues --- 0.46257 0.46505 0.46898 0.47974 0.48501 Eigenvalues --- 0.50189 0.51482 0.52257 0.52614 0.52931 Eigenvalues --- 0.54039 0.54732 0.55668 0.56734 0.58538 Eigenvalues --- 0.61002 0.68795 1.26289 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-2.26940349D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.26638121D-03 Quartic linear search produced a step of -0.02332. Iteration 1 RMS(Cart)= 0.00008525 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36467 -0.00000 -0.00000 0.00001 0.00001 3.36468 R2 3.20294 -0.00000 -0.00000 -0.00000 -0.00000 3.20294 R3 2.54163 0.00000 0.00000 -0.00000 -0.00000 2.54163 R4 2.57978 -0.00000 -0.00000 0.00000 0.00000 2.57979 R5 1.82667 0.00000 0.00000 -0.00000 -0.00000 1.82667 R6 2.66966 0.00000 -0.00000 0.00001 0.00001 2.66967 R7 2.56921 0.00000 -0.00000 0.00000 0.00000 2.56921 R8 2.49184 0.00000 0.00000 0.00000 0.00000 2.49185 R9 2.55390 0.00000 -0.00000 0.00000 0.00000 2.55390 R10 2.49437 -0.00000 0.00000 -0.00000 -0.00000 2.49437 R11 2.54709 -0.00000 -0.00000 -0.00000 -0.00000 2.54709 R12 2.71686 -0.00000 -0.00000 -0.00000 -0.00000 2.71686 R13 2.53070 0.00000 0.00000 0.00000 0.00000 2.53070 R14 2.53789 0.00000 -0.00000 0.00000 0.00000 2.53789 R15 2.19713 -0.00000 -0.00000 0.00000 0.00000 2.19713 R16 2.04318 0.00000 0.00000 -0.00000 -0.00000 2.04318 R17 2.04030 0.00000 0.00000 0.00000 0.00000 2.04030 R18 2.92436 -0.00000 0.00000 -0.00001 -0.00001 2.92435 R19 2.05596 0.00000 0.00000 -0.00000 -0.00000 2.05596 R20 2.06545 0.00000 0.00000 -0.00000 -0.00000 2.06545 R21 2.96061 -0.00000 0.00000 -0.00001 -0.00001 2.96060 R22 2.78450 -0.00000 -0.00000 0.00000 0.00000 2.78450 R23 2.64056 0.00000 -0.00000 0.00000 0.00000 2.64057 R24 2.63711 0.00000 -0.00000 0.00000 0.00000 2.63711 R25 2.62504 0.00000 0.00000 -0.00000 -0.00000 2.62503 R26 2.04743 -0.00000 -0.00000 -0.00000 -0.00000 2.04743 R27 2.64661 -0.00000 -0.00000 0.00000 0.00000 2.64661 R28 2.59917 -0.00000 0.00000 -0.00000 -0.00000 2.59917 R29 2.05858 0.00000 0.00000 -0.00000 -0.00000 2.05858 R30 2.57964 0.00000 0.00000 -0.00000 -0.00000 2.57964 R31 2.61851 0.00000 -0.00000 0.00000 0.00000 2.61851 R32 2.04941 0.00000 0.00000 0.00000 0.00000 2.04941 R33 2.64090 -0.00000 0.00000 -0.00000 -0.00000 2.64090 R34 2.04454 0.00000 0.00000 0.00000 0.00000 2.04454 R35 2.77746 -0.00000 -0.00000 -0.00000 -0.00000 2.77746 R36 2.64916 -0.00000 0.00000 -0.00000 -0.00000 2.64916 R37 2.65031 -0.00000 -0.00000 -0.00000 -0.00000 2.65031 R38 2.62025 0.00000 -0.00000 0.00000 0.00000 2.62025 R39 2.05102 0.00000 0.00000 -0.00000 -0.00000 2.05102 R40 2.64909 -0.00000 -0.00000 -0.00000 -0.00000 2.64909 R41 2.05043 0.00000 0.00000 -0.00000 -0.00000 2.05043 R42 2.64974 -0.00000 -0.00000 0.00000 0.00000 2.64974 R43 2.70237 0.00000 0.00000 -0.00000 -0.00000 2.70237 R44 2.61925 0.00000 0.00000 0.00000 0.00000 2.61925 R45 2.05065 -0.00000 0.00000 -0.00000 -0.00000 2.05065 R46 2.04986 0.00000 0.00000 0.00000 0.00000 2.04986 A1 1.55088 0.00000 0.00000 -0.00000 -0.00000 1.55088 A2 1.89525 -0.00000 0.00000 -0.00000 -0.00000 1.89525 A3 1.78660 0.00000 -0.00000 0.00000 0.00000 1.78660 A4 1.78365 -0.00000 -0.00000 -0.00000 -0.00000 1.78365 A5 1.91621 0.00000 -0.00000 0.00000 0.00000 1.91622 A6 2.10568 -0.00000 -0.00000 -0.00000 -0.00000 2.10567 A7 2.25146 -0.00000 -0.00000 0.00000 0.00000 2.25147 A8 1.95750 -0.00000 -0.00000 -0.00000 -0.00000 1.95750 A9 2.01258 -0.00000 0.00000 -0.00000 -0.00000 2.01258 A10 2.15013 -0.00000 -0.00000 0.00000 0.00000 2.15013 A11 2.12044 0.00000 0.00000 0.00000 0.00000 2.12044 A12 1.92559 -0.00000 -0.00000 -0.00000 -0.00000 1.92559 A13 2.21851 0.00000 -0.00000 0.00000 0.00000 2.21851 A14 2.13909 -0.00000 0.00000 -0.00000 -0.00000 2.13909 A15 1.93319 -0.00000 0.00000 -0.00001 -0.00001 1.93319 A16 1.87951 -0.00000 0.00000 -0.00000 -0.00000 1.87951 A17 1.91872 0.00000 -0.00000 0.00001 0.00001 1.91873 A18 1.92682 0.00000 -0.00000 0.00000 0.00000 1.92682 A19 1.88812 0.00000 0.00000 0.00000 0.00000 1.88812 A20 1.91772 -0.00000 0.00000 -0.00000 -0.00000 1.91772 A21 1.82901 0.00000 0.00000 -0.00001 -0.00001 1.82901 A22 1.94847 0.00000 -0.00000 0.00000 0.00000 1.94847 A23 1.96006 -0.00000 0.00000 0.00000 0.00000 1.96006 A24 1.90321 -0.00000 -0.00000 0.00001 0.00001 1.90321 A25 1.95912 -0.00000 -0.00000 0.00001 0.00001 1.95913 A26 1.86491 0.00000 0.00000 -0.00001 -0.00001 1.86490 A27 2.08486 0.00000 -0.00000 0.00001 0.00001 2.08487 A28 2.11724 -0.00000 -0.00000 -0.00000 -0.00001 2.11724 A29 2.07561 -0.00000 0.00000 -0.00001 -0.00001 2.07561 A30 2.08048 0.00000 -0.00000 0.00000 0.00000 2.08049 A31 2.13045 0.00000 0.00000 -0.00000 -0.00000 2.13045 A32 2.06966 -0.00000 -0.00000 -0.00000 -0.00000 2.06966 A33 2.07026 -0.00000 -0.00000 0.00000 0.00000 2.07026 A34 2.09153 -0.00000 -0.00000 0.00000 0.00000 2.09154 A35 2.11986 0.00000 0.00000 -0.00000 -0.00000 2.11986 A36 2.05290 -0.00000 -0.00000 0.00000 0.00000 2.05290 A37 2.07557 -0.00000 0.00000 -0.00000 -0.00000 2.07557 A38 2.15286 0.00000 -0.00000 0.00000 0.00000 2.15287 A39 2.12962 0.00000 0.00000 -0.00000 -0.00000 2.12962 A40 2.06734 -0.00000 0.00000 -0.00001 -0.00001 2.06733 A41 2.11154 0.00000 0.00000 0.00000 0.00000 2.11154 A42 2.10272 -0.00000 -0.00000 0.00001 0.00001 2.10273 A43 2.22450 0.00000 0.00000 0.00000 0.00000 2.22451 A44 2.04830 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0.00000 0.00000 2.10323 A63 2.09110 -0.00000 -0.00000 0.00000 0.00000 2.09110 A64 2.09705 0.00000 -0.00000 0.00000 0.00000 2.09706 A65 2.09165 -0.00000 0.00000 -0.00000 -0.00000 2.09165 A66 2.09448 -0.00000 -0.00000 -0.00000 -0.00000 2.09448 A67 2.08911 -0.00000 0.00000 -0.00000 -0.00000 2.08911 A68 2.09082 0.00000 0.00000 -0.00000 -0.00000 2.09082 A69 2.10325 0.00000 -0.00000 0.00000 0.00000 2.10325 A70 2.10527 -0.00000 0.00000 -0.00000 -0.00000 2.10526 A71 2.07601 0.00000 0.00000 0.00000 0.00000 2.07601 A72 2.10191 0.00000 -0.00000 0.00000 0.00000 2.10191 A73 3.14049 0.00000 0.00000 -0.00000 -0.00000 3.14049 A74 3.14110 0.00000 0.00000 0.00000 0.00000 3.14111 D1 -0.00590 0.00000 0.00000 0.00001 0.00001 -0.00588 D2 3.08149 0.00000 0.00000 0.00000 0.00000 3.08149 D3 -0.00179 -0.00000 -0.00000 -0.00002 -0.00002 -0.00180 D4 3.12022 -0.00000 0.00000 -0.00002 -0.00002 3.12021 D5 -2.88414 -0.00000 0.00000 -0.00001 -0.00001 -2.88415 D6 -0.82645 -0.00000 0.00000 -0.00001 -0.00001 -0.82646 D7 1.26773 0.00000 0.00000 -0.00002 -0.00002 1.26771 D8 0.00425 -0.00000 -0.00000 -0.00002 -0.00002 0.00423 D9 3.13746 0.00000 0.00000 0.00000 0.00000 3.13746 D10 -0.01249 0.00000 0.00000 0.00001 0.00001 -0.01248 D11 3.12824 0.00000 0.00000 -0.00000 -0.00000 3.12824 D12 -0.01309 -0.00000 -0.00000 -0.00001 -0.00001 -0.01310 D13 -3.01744 -0.00000 0.00000 -0.00004 -0.00004 -3.01748 D14 0.00547 0.00000 0.00000 0.00002 0.00002 0.00549 D15 -3.12790 0.00000 0.00000 -0.00000 -0.00000 -3.12790 D16 0.01698 0.00000 0.00000 -0.00000 -0.00000 0.01698 D17 -3.12379 0.00000 0.00000 0.00001 0.00001 -3.12378 D18 3.00654 0.00000 -0.00000 0.00003 0.00003 3.00657 D19 -0.13424 0.00000 -0.00000 0.00005 0.00004 -0.13419 D20 1.73592 -0.00000 -0.00000 0.00002 0.00002 1.73594 D21 -0.37259 0.00000 -0.00000 0.00003 0.00003 -0.37256 D22 -2.46154 0.00000 -0.00000 0.00003 0.00003 -2.46152 D23 -1.23927 0.00000 0.00000 -0.00001 -0.00001 -1.23928 D24 2.93541 0.00000 0.00000 -0.00001 -0.00001 2.93540 D25 0.84645 0.00000 0.00000 -0.00001 -0.00001 0.84644 D26 0.01222 -0.00000 -0.00000 -0.00001 -0.00001 0.01221 D27 -3.07776 -0.00000 -0.00000 0.00000 0.00000 -3.07776 D28 -0.01393 -0.00000 -0.00000 -0.00000 -0.00000 -0.01393 D29 -3.13885 0.00000 -0.00000 0.00001 0.00001 -3.13884 D30 1.20748 0.00000 -0.00000 0.00000 0.00000 1.20748 D31 -0.88077 0.00000 0.00000 -0.00000 -0.00000 -0.88077 D32 -2.94378 0.00000 -0.00000 0.00000 0.00000 -2.94377 D33 -2.99549 -0.00000 -0.00000 -0.00001 -0.00001 -2.99550 D34 1.19945 -0.00000 0.00000 -0.00001 -0.00001 1.19944 D35 -0.86356 -0.00000 -0.00000 -0.00001 -0.00001 -0.86357 D36 -0.89654 0.00000 -0.00000 -0.00001 -0.00001 -0.89654 D37 -2.98478 0.00000 0.00000 -0.00001 -0.00001 -2.98479 D38 1.23539 -0.00000 -0.00000 -0.00000 -0.00000 1.23539 D39 -0.08882 0.00000 -0.00000 0.00001 0.00001 -0.08881 D40 -3.11702 0.00000 -0.00000 0.00001 0.00001 -3.11701 D41 1.92379 0.00000 -0.00000 0.00001 0.00001 1.92379 D42 -1.10441 0.00000 -0.00000 0.00001 0.00001 -1.10440 D43 -2.23811 -0.00000 -0.00000 0.00001 0.00001 -2.23810 D44 1.01688 -0.00000 -0.00000 0.00002 0.00002 1.01689 D45 0.12687 0.00000 0.00000 0.00002 0.00002 0.12688 D46 -3.00821 -0.00000 -0.00000 0.00002 0.00002 -3.00819 D47 -1.92871 0.00000 -0.00000 0.00002 0.00002 -1.92869 D48 1.21940 -0.00000 -0.00000 0.00002 0.00002 1.21941 D49 2.26894 0.00000 0.00000 0.00001 0.00001 2.26895 D50 -0.86614 0.00000 0.00000 0.00001 0.00001 -0.86613 D51 -3.05815 -0.00000 -0.00000 -0.00000 -0.00000 -3.05815 D52 0.00509 0.00000 -0.00000 0.00000 0.00000 0.00509 D53 -0.02723 -0.00000 -0.00000 -0.00001 -0.00001 -0.02724 D54 3.03600 -0.00000 -0.00000 0.00000 0.00000 3.03600 D55 0.02780 0.00000 0.00000 0.00001 0.00001 0.02781 D56 3.10952 0.00000 -0.00000 0.00000 0.00000 3.10953 D57 -3.00098 0.00000 0.00000 0.00001 0.00001 -3.00097 D58 0.08074 0.00000 0.00000 0.00000 0.00001 0.08075 D59 3.13976 -0.00000 -0.00000 -0.00000 -0.00000 3.13975 D60 -0.06133 0.00000 0.00000 0.00000 0.00000 -0.06133 D61 0.07378 -0.00000 0.00000 -0.00001 -0.00001 0.07377 D62 -3.12731 -0.00000 0.00000 -0.00001 -0.00001 -3.12731 D63 -3.10653 0.00000 0.00000 0.00001 0.00001 -3.10651 D64 0.09827 0.00000 -0.00000 0.00001 0.00001 0.09828 D65 0.09527 0.00000 -0.00000 0.00001 0.00001 0.09528 D66 -2.98312 -0.00000 -0.00000 0.00001 0.00001 -2.98311 D67 -0.04112 -0.00000 0.00000 -0.00001 -0.00001 -0.04113 D68 3.03424 -0.00000 0.00000 -0.00001 -0.00001 3.03423 D69 3.03388 -0.00000 -0.00000 0.00000 0.00000 3.03389 D70 -0.04631 0.00000 -0.00000 0.00001 0.00001 -0.04630 D71 0.07538 -0.00000 -0.00000 0.00001 0.00001 0.07539 D72 -3.12491 -0.00000 -0.00000 -0.00000 -0.00000 -3.12491 D73 -3.07261 -0.00000 -0.00000 0.00001 0.00001 -3.07260 D74 0.01029 -0.00000 -0.00000 -0.00000 -0.00000 0.01028 D75 0.00931 0.00000 0.00000 0.00001 0.00001 0.00932 D76 3.13319 0.00000 0.00000 0.00000 0.00000 3.13319 D77 -3.11091 0.00000 -0.00000 0.00002 0.00001 -3.11089 D78 0.01298 -0.00000 -0.00000 0.00000 0.00000 0.01298 D79 -2.97076 0.00000 -0.00000 0.00012 0.00012 -2.97064 D80 0.16889 0.00000 -0.00000 0.00012 0.00012 0.16901 D81 0.18939 0.00000 -0.00000 0.00013 0.00013 0.18952 D82 -2.95415 0.00000 -0.00000 0.00013 0.00013 -2.95402 D83 -3.13672 0.00000 -0.00000 0.00000 0.00000 -3.13671 D84 0.01968 0.00000 -0.00000 0.00001 0.00001 0.01969 D85 0.00682 0.00000 -0.00000 0.00001 0.00001 0.00682 D86 -3.11997 0.00000 -0.00000 0.00001 0.00001 -3.11996 D87 3.13708 -0.00000 0.00000 -0.00000 -0.00000 3.13708 D88 -0.00281 -0.00000 0.00000 -0.00000 -0.00000 -0.00282 D89 -0.00641 -0.00000 0.00000 -0.00001 -0.00001 -0.00641 D90 3.13688 -0.00000 0.00000 -0.00000 -0.00000 3.13688 D91 -0.00240 -0.00000 0.00000 -0.00000 -0.00000 -0.00240 D92 -3.13884 0.00000 -0.00000 0.00000 0.00000 -3.13884 D93 3.12465 -0.00000 0.00000 -0.00001 -0.00001 3.12465 D94 -0.01179 -0.00000 0.00000 -0.00001 -0.00001 -0.01179 D95 -0.00251 0.00000 0.00000 -0.00000 -0.00000 -0.00251 D96 3.14152 -0.00000 0.00000 -0.00000 -0.00000 3.14152 D97 3.13397 -0.00000 0.00000 -0.00001 -0.00001 3.13396 D98 -0.00519 -0.00000 0.00000 -0.00001 -0.00001 -0.00519 D99 0.00292 0.00000 -0.00000 0.00000 0.00000 0.00292 D100 -3.14033 -0.00000 -0.00000 0.00000 0.00000 -3.14033 D101 -3.14111 0.00000 -0.00000 0.00000 0.00000 -3.14111 D102 -0.00118 0.00000 -0.00000 0.00000 0.00000 -0.00118 D103 0.00158 0.00000 -0.00000 0.00000 0.00000 0.00158 D104 3.14145 0.00000 0.00000 -0.00000 -0.00000 3.14145 D105 -3.13834 0.00000 -0.00000 0.00000 0.00000 -3.13834 D106 0.00153 0.00000 -0.00000 0.00000 0.00000 0.00154 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000504 0.000006 NO RMS Displacement 0.000085 0.000004 NO Predicted change in Energy=-2.720502D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.188771 5.322339 7.766518 2 9 0 -0.089331 7.408276 1.301192 3 9 0 3.018528 10.138006 4.854826 4 8 0 2.704512 5.902146 5.079575 5 1 0 1.752263 5.740546 5.041041 6 7 0 4.800995 6.207228 1.523992 7 7 0 4.796574 8.213634 2.572610 8 7 0 4.682272 7.207175 3.467282 9 7 0 1.888522 7.704168 8.784701 10 7 0 -0.105602 9.175565 15.969446 11 6 0 4.868141 7.561677 1.427128 12 6 0 4.674295 6.023012 2.823526 13 6 0 4.422181 7.485065 4.853685 14 6 0 2.921348 7.294574 5.179213 15 6 0 2.066614 8.088651 4.133576 16 6 0 1.309850 7.388102 3.190674 17 6 0 0.633795 8.094543 2.204006 18 6 0 0.634864 9.494807 2.176800 19 6 0 1.423239 10.149848 3.093952 20 6 0 2.147643 9.478389 4.036206 21 6 0 2.567535 7.821883 6.508852 22 6 0 2.206719 7.097807 7.633830 23 6 0 1.755332 5.482443 9.397241 24 6 0 1.645948 6.824777 9.770325 25 6 0 1.277068 7.307631 11.108605 26 6 0 1.213428 6.442949 12.210204 27 6 0 0.857470 6.919376 13.462763 28 6 0 0.561167 8.279330 13.629731 29 6 0 0.627426 9.154076 12.535864 30 6 0 0.983848 8.667335 11.287998 31 6 0 0.193577 8.774355 14.920007 32 1 0 4.980299 8.083016 0.486582 33 1 0 4.574869 5.080804 3.341284 34 1 0 1.289165 6.305297 3.159360 35 1 0 -0.025902 10.008683 1.479658 36 1 0 2.580604 8.898633 6.637624 37 1 0 1.581431 4.606514 10.008031 38 1 0 1.455292 5.390554 12.100861 39 1 0 0.811352 6.248727 14.314479 40 1 0 0.398003 10.205939 12.671930 41 1 0 1.038712 9.333414 10.433606 42 1 0 4.724872 8.511959 5.047429 43 1 0 4.997313 6.802748 5.484788 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165286 0.000000 3 F 5.688330 5.453304 0.000000 4 O 2.796753 4.934588 4.253426 0.000000 5 H 2.791713 4.489906 4.579930 0.966631 0.000000 6 N 6.824652 5.040580 5.451849 4.138900 4.677841 7 N 6.491294 5.112453 3.474646 4.000572 4.634343 8 N 5.315410 5.244100 3.644597 2.866029 3.634923 9 N 2.607672 7.746118 4.758613 4.200129 4.229582 10 N 9.348772 14.774344 11.585390 11.713296 11.605217 11 C 7.237507 4.961443 4.669866 4.558037 5.107404 12 C 5.576911 5.189276 4.878619 2.997400 3.679052 13 C 4.260293 5.742808 3.001390 2.346710 3.194825 14 C 3.334745 4.910820 2.863526 1.412728 1.949577 15 C 4.567896 3.624004 2.371961 2.466300 2.536909 16 C 5.096884 2.351225 3.640186 2.778685 2.516749 17 C 6.406606 1.344971 4.109688 4.166937 3.852407 18 C 7.146262 2.375870 3.642442 5.061300 4.852518 19 C 6.761934 3.608057 2.376082 4.860796 4.831289 20 C 5.584771 4.095085 1.365164 3.766728 3.890692 21 C 2.823633 5.860864 2.881601 2.397287 2.674154 22 C 1.780510 6.743185 4.198179 2.863848 2.961628 23 C 1.694922 8.523944 6.625970 4.440646 4.363841 24 C 2.562659 8.664749 6.084702 4.896422 4.853142 25 C 3.992760 9.902652 7.081911 6.353124 6.284656 26 C 4.685447 11.028852 8.426947 7.304908 7.223615 27 C 6.063835 12.208163 9.440674 8.644314 8.550771 28 C 6.765364 12.376378 9.300121 9.129627 9.034917 29 C 6.314006 11.392076 8.104557 8.395569 8.312028 30 C 5.004164 10.122906 6.905687 7.010811 6.941255 31 C 8.189605 13.690081 10.542664 10.554075 10.451195 32 H 8.271120 5.178804 5.210862 5.570547 6.053964 33 H 5.033339 5.597666 5.503481 2.682256 3.360289 34 H 4.795978 2.563123 4.533758 2.419290 2.018447 35 H 8.148080 2.607295 4.547202 6.105588 5.836293 36 H 3.770651 6.150384 2.214993 3.379616 3.634382 37 H 2.430154 9.297868 7.695335 5.218204 5.097667 38 H 4.396496 11.094589 8.802673 7.149877 7.074726 39 H 6.755092 13.095854 10.463420 9.433325 9.334892 40 H 7.149788 11.719987 8.244931 9.026986 8.944508 41 H 4.952244 9.401043 5.974097 6.573746 6.519019 42 H 4.898870 6.199109 2.364896 3.300608 4.064132 43 H 3.909707 6.613856 3.928917 2.496442 3.443187 6 7 8 9 10 6 N 0.000000 7 N 2.263909 0.000000 8 N 2.188691 1.351467 0.000000 9 N 7.965000 6.877964 6.027187 0.000000 10 N 15.542100 14.297967 13.531534 7.600139 0.000000 11 C 1.359567 1.319961 2.079049 7.939289 15.453859 12 C 1.318628 2.208333 1.347861 6.791349 14.338801 13 C 3.586534 2.423692 1.437700 4.681914 12.121005 14 C 4.251592 3.339988 2.457478 3.772803 11.363525 15 C 4.222147 3.147208 2.839474 4.670386 12.082538 16 C 4.044798 3.636035 3.388580 5.632751 12.980583 17 C 4.624925 4.180763 4.332834 6.710609 13.827605 18 C 5.347053 4.372401 4.824946 6.960057 13.816197 19 C 5.423861 3.924297 4.406812 6.211478 13.002498 20 C 4.904283 3.280023 3.450569 5.075747 12.147882 21 C 5.695989 4.540494 3.755147 2.377899 9.923757 22 C 6.697278 5.793821 4.847726 1.339189 8.896426 23 C 8.472865 7.955133 6.834186 2.308464 7.765057 24 C 8.850859 7.978876 7.006700 1.342991 6.857349 25 C 10.271016 9.277444 8.366321 2.435498 5.387832 26 C 11.274810 10.433479 9.436928 3.712210 4.831039 27 C 12.593363 11.652771 10.706146 4.854197 3.507329 28 C 12.993024 11.840731 11.018547 5.056382 2.592699 29 C 12.139354 10.841248 10.122814 4.214715 3.511023 30 C 10.768406 9.523692 8.773483 2.830658 4.833338 31 C 14.396933 13.189397 12.400377 6.454466 1.162669 32 H 2.151035 2.098173 3.120976 8.863486 16.333375 33 H 2.150003 3.233363 2.132807 6.612813 14.076377 34 H 3.875178 4.035832 3.524397 5.827566 13.201596 35 H 6.144263 5.260516 5.828036 7.895534 14.513938 36 H 6.190560 4.680180 4.162824 2.552579 9.714695 37 H 9.214489 8.867578 7.691557 3.344593 7.698102 38 H 11.123437 10.484346 9.394264 4.066623 5.632819 39 H 13.398341 12.554454 11.557003 5.818681 3.485126 40 H 12.635369 11.194327 10.586458 4.857063 3.491261 41 H 10.164106 8.784685 8.144083 2.468908 5.655077 42 H 4.210960 2.493765 2.049668 4.760736 11.960950 43 H 4.010124 3.242172 2.081621 4.622398 11.899498 11 12 13 14 15 11 C 0.000000 12 C 2.086862 0.000000 13 C 3.456304 2.514499 0.000000 14 C 4.235503 3.199836 1.547500 0.000000 15 C 3.930790 3.575346 2.536055 1.566680 0.000000 16 C 3.975129 3.649350 3.530101 2.561241 1.397327 17 C 4.337876 4.582650 4.663060 3.837278 2.403381 18 C 4.713770 5.365502 5.054557 4.368468 2.802883 19 C 4.619986 5.260539 4.380797 3.839952 2.396514 20 C 4.228732 4.449066 3.132912 2.583434 1.395499 21 C 5.584300 4.610423 2.508533 1.473492 2.442136 22 C 6.769157 5.512090 3.575954 2.564090 3.640492 23 C 8.805424 7.212925 5.636176 4.736579 5.881785 24 C 8.974101 7.620481 5.684787 4.788076 5.792001 25 C 10.329150 9.046211 7.003374 6.153172 7.062889 26 C 11.440420 10.013175 8.093237 7.285403 8.286627 27 C 12.702540 11.338650 9.335062 8.545032 9.479608 28 C 12.960268 11.780613 9.620669 8.829012 9.616636 29 C 11.996808 10.977714 8.729355 7.927178 8.590974 30 C 10.655842 9.605162 7.390554 6.554055 7.258996 31 C 14.331082 13.189828 10.994281 10.223188 10.969301 32 H 1.081204 3.130266 4.443043 5.184757 4.667993 33 H 3.147178 1.079682 2.844494 3.318568 3.995775 34 H 4.169914 3.413440 3.752117 2.778937 2.175747 35 H 5.471952 6.307409 6.126839 5.453382 3.886956 36 H 5.845472 5.215370 2.927801 2.194556 2.681514 37 H 9.652323 7.949175 6.551580 5.686698 6.846160 38 H 11.414460 9.840271 8.106231 7.326925 8.433925 39 H 13.574431 12.124985 10.201629 9.433926 10.421698 40 H 12.386275 11.522786 9.204462 8.425208 8.953807 41 H 9.945864 9.060328 6.782314 5.942208 6.503568 42 H 3.745682 3.338137 1.087966 2.179929 2.842649 43 H 4.130044 2.791889 1.092989 2.155204 3.473949 16 17 18 19 20 16 C 0.000000 17 C 1.389109 0.000000 18 C 2.433465 1.400528 0.000000 19 C 2.765764 2.374764 1.375421 0.000000 20 C 2.405435 2.750222 2.397115 1.365087 0.000000 21 C 3.574946 4.727091 5.029967 4.288401 3.005711 22 C 4.542057 5.740258 6.164050 5.526237 4.314343 23 C 6.507800 7.734568 8.336023 7.850249 6.697924 24 C 6.612269 7.738601 8.112520 7.461880 6.338255 25 C 7.918407 8.962416 9.218097 8.504953 7.449088 26 C 9.069428 10.158137 10.503227 9.843332 8.769316 27 C 10.292723 11.322131 11.578228 10.875122 9.852567 28 C 10.503747 11.427450 11.517484 10.735206 9.797467 29 C 9.535037 10.386045 10.364669 9.527570 8.640626 30 C 8.204229 9.108762 9.155350 8.338664 7.389230 31 C 11.863600 12.741767 12.771183 11.969112 11.080215 32 H 4.611639 4.673518 4.871631 4.870610 4.750877 33 H 4.000833 5.089999 6.030181 5.974040 5.070809 34 H 1.083455 2.131575 3.400956 3.847444 3.402110 35 H 3.402830 2.150305 1.089352 2.173910 3.397271 36 H 3.972151 4.908523 4.903089 3.932258 2.700176 37 H 7.367995 8.600417 9.280064 8.863299 7.727772 38 H 9.132513 10.292432 10.770561 10.187067 9.067989 39 H 11.193109 12.251616 12.565486 11.895099 10.856301 40 H 9.933070 10.681340 10.521862 9.632856 8.841171 41 H 7.504519 8.332171 8.268252 7.394927 6.494419 42 H 4.046352 4.999619 5.092608 4.171274 2.932348 43 H 4.382121 5.610041 6.100896 5.449145 4.168701 21 22 23 24 25 21 C 0.000000 22 C 1.385658 0.000000 23 C 3.804661 2.433674 0.000000 24 C 3.532810 2.225673 1.397504 0.000000 25 C 4.804944 3.603101 2.547315 1.469766 0.000000 26 C 6.020007 4.728495 3.021422 2.507165 1.401873 27 C 7.217736 5.985714 4.404475 3.776869 2.422574 28 C 7.412266 6.328875 5.211773 4.264679 2.795136 29 C 6.470211 5.545479 4.960243 3.756491 2.422491 30 C 5.105202 4.160742 3.783343 2.477242 1.402481 31 C 8.791496 7.742863 6.616397 5.694687 4.225165 32 H 6.492870 7.729589 9.826660 9.944292 11.275749 33 H 4.645040 5.301169 6.692214 7.276854 8.727287 34 H 3.892732 4.635824 6.309165 6.640935 8.012198 35 H 6.066367 7.164610 9.292350 9.037007 10.085139 36 H 1.084502 2.091695 4.468435 3.871469 4.921398 37 H 4.853375 3.497765 1.081923 2.231896 2.932564 38 H 6.198307 4.840839 2.721770 2.743127 2.165992 39 H 8.153944 6.877431 5.065325 4.655933 3.408195 40 H 6.955151 6.189862 5.905705 4.626979 3.408362 41 H 4.475011 3.768411 4.051861 2.664946 2.148542 42 H 2.695564 3.876905 6.075936 5.884905 7.076413 43 H 2.826865 3.534523 5.249851 5.440401 6.761837 26 27 28 29 30 26 C 0.000000 27 C 1.386576 0.000000 28 C 2.410974 1.401837 0.000000 29 C 2.792788 2.430215 1.402182 0.000000 30 C 2.418898 2.793015 2.410999 1.386045 0.000000 31 C 3.717336 2.450563 1.430030 2.452866 3.718531 32 H 12.422659 13.665030 13.867575 12.856122 11.531853 33 H 9.581883 10.938179 11.497500 10.803433 9.429152 34 H 9.052208 10.330710 10.679675 9.822029 8.470372 35 H 11.375194 12.406408 12.286561 11.108415 9.950997 36 H 6.241250 7.312261 7.304191 6.218471 4.922307 37 H 2.890931 4.220026 5.258062 5.289648 4.299498 38 H 1.085352 2.132948 3.388499 3.877975 3.408856 39 H 2.151129 1.085042 2.157503 3.411502 3.878015 40 H 3.877913 3.411455 2.157737 1.085157 2.150764 41 H 3.397296 3.877656 3.399170 2.149606 1.084739 42 H 8.241140 9.397391 9.541827 8.560259 7.277645 43 H 7.725183 8.988881 9.391473 8.622199 7.298071 31 32 33 34 35 31 C 0.000000 32 H 15.222169 0.000000 33 H 12.919167 4.162568 0.000000 34 H 12.066871 4.891677 3.511173 0.000000 35 H 13.498693 5.454947 6.994051 4.273858 0.000000 36 H 8.620395 6.652750 5.423908 4.526757 5.884786 37 H 6.589730 10.690948 7.323329 7.062265 10.222529 38 H 4.581443 12.432478 9.303650 8.989705 11.676087 39 H 2.669664 14.558690 11.659293 11.165490 13.400406 40 H 2.673027 13.190411 11.435654 10.319795 11.202034 41 H 4.599413 10.772321 8.993895 7.883329 9.042266 42 H 10.865970 4.588089 3.834874 4.498693 6.126910 43 H 10.769702 5.159597 2.781756 4.405161 7.179957 36 37 38 39 40 36 H 0.000000 37 H 5.547997 0.000000 38 H 6.589378 2.238430 0.000000 39 H 8.311819 4.672834 2.459923 0.000000 40 H 6.548713 6.312719 4.963055 4.304457 0.000000 41 H 4.120187 4.776949 4.301096 4.962676 2.486343 42 H 2.697429 7.052751 8.377603 10.310968 8.928851 43 H 3.400330 6.078768 7.636271 9.787371 9.186423 41 42 43 41 H 0.000000 42 H 6.578257 0.000000 43 H 6.823899 1.785192 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3404862 0.0578824 0.0550418 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2816.3944251819 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2816.3495034884 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 : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.99D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-15847.chk" B after Tr= -0.000101 0.000060 -0.000032 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1769. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 958 555. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2912. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2460 1716. Error on total polarization charges = 0.00602 SCF Done: E(RAPFD) = -1753.57757939 A.U. after 6 cycles NFock= 6 Conv=0.38D-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 0.000001697 0.000000086 2 9 -0.000001443 -0.000001264 -0.000000995 3 9 -0.000002876 -0.000001033 -0.000002248 4 8 0.000001796 0.000001772 0.000000146 5 1 -0.000001685 -0.000000349 0.000000154 6 7 0.000000926 0.000001040 -0.000002298 7 7 -0.000000013 0.000000401 0.000000200 8 7 0.000000482 0.000000517 -0.000001389 9 7 0.000000437 0.000000606 0.000000377 10 7 0.000000973 -0.000000767 -0.000000223 11 6 -0.000001870 0.000000552 0.000000066 12 6 -0.000001115 0.000001533 0.000001662 13 6 -0.000000143 0.000000312 0.000000455 14 6 -0.000002857 0.000000773 0.000000651 15 6 -0.000000462 -0.000001730 -0.000001733 16 6 0.000000418 0.000000085 0.000000373 17 6 0.000000252 0.000002777 0.000001907 18 6 -0.000000916 -0.000002057 0.000000178 19 6 -0.000002232 -0.000000305 -0.000000811 20 6 0.000002745 0.000001618 0.000003429 21 6 0.000000165 -0.000002175 0.000000346 22 6 0.000001856 -0.000000995 0.000000060 23 6 0.000001443 -0.000000063 -0.000001202 24 6 -0.000000102 -0.000000510 0.000001144 25 6 0.000000493 0.000000711 -0.000000280 26 6 0.000001282 -0.000000176 -0.000000611 27 6 0.000000536 0.000000879 0.000000568 28 6 0.000001313 -0.000001385 -0.000001367 29 6 0.000000079 -0.000000351 0.000001416 30 6 0.000000313 -0.000001952 -0.000000742 31 6 -0.000000045 -0.000000051 0.000001794 32 1 -0.000000778 0.000000654 -0.000000778 33 1 0.000000130 0.000000377 -0.000000057 34 1 -0.000000435 -0.000000298 -0.000000065 35 1 -0.000001284 -0.000000403 0.000000132 36 1 -0.000000587 0.000000207 -0.000000352 37 1 0.000000900 -0.000000642 0.000000438 38 1 0.000001383 -0.000000666 -0.000000228 39 1 0.000001168 -0.000000524 0.000000349 40 1 0.000000002 -0.000000367 0.000000319 41 1 0.000000043 -0.000000058 -0.000000106 42 1 -0.000000214 0.000001103 -0.000000448 43 1 0.000000521 0.000000506 -0.000000319 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003429 RMS 0.000001116 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003220 RMS 0.000000528 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= -3.27D-10 DEPred=-2.72D-10 R= 1.20D+00 Trust test= 1.20D+00 RLast= 2.77D-04 DXMaxT set to 1.26D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 0 1 -1 0 0 Eigenvalues --- 0.00111 0.00332 0.00563 0.00721 0.01009 Eigenvalues --- 0.01336 0.01536 0.01561 0.01703 0.01794 Eigenvalues --- 0.01825 0.01846 0.02018 0.02052 0.02062 Eigenvalues --- 0.02109 0.02125 0.02133 0.02163 0.02166 Eigenvalues --- 0.02167 0.02195 0.02198 0.02200 0.02207 Eigenvalues --- 0.02253 0.02311 0.02384 0.02451 0.02481 Eigenvalues --- 0.02511 0.02778 0.03651 0.04732 0.05364 Eigenvalues --- 0.05555 0.06368 0.06446 0.06464 0.07812 Eigenvalues --- 0.08193 0.08231 0.09327 0.12663 0.14076 Eigenvalues --- 0.15713 0.15866 0.15910 0.15957 0.15993 Eigenvalues --- 0.16002 0.16010 0.16017 0.16054 0.16201 Eigenvalues --- 0.16340 0.17713 0.20648 0.22049 0.22806 Eigenvalues --- 0.22914 0.23292 0.23465 0.23687 0.23988 Eigenvalues --- 0.24059 0.24578 0.24891 0.24927 0.24978 Eigenvalues --- 0.25044 0.25097 0.25899 0.26386 0.27194 Eigenvalues --- 0.27371 0.29456 0.32757 0.34231 0.34455 Eigenvalues --- 0.34722 0.34908 0.35132 0.35276 0.35295 Eigenvalues --- 0.35316 0.35392 0.35474 0.35527 0.35774 Eigenvalues --- 0.35936 0.36302 0.36642 0.37605 0.40413 Eigenvalues --- 0.41091 0.41479 0.41677 0.42053 0.42329 Eigenvalues --- 0.43887 0.44212 0.44747 0.45404 0.45939 Eigenvalues --- 0.46266 0.46532 0.47051 0.48178 0.48549 Eigenvalues --- 0.49459 0.51397 0.52167 0.52352 0.53555 Eigenvalues --- 0.54116 0.54956 0.55945 0.56444 0.60435 Eigenvalues --- 0.63032 0.68221 1.26466 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-1.54967475D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.11174979D-03 Quartic linear search produced a step of 0.05322. Iteration 1 RMS(Cart)= 0.00006341 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36468 -0.00000 0.00000 0.00000 0.00000 3.36468 R2 3.20294 -0.00000 -0.00000 -0.00000 -0.00000 3.20294 R3 2.54163 0.00000 -0.00000 0.00000 0.00000 2.54163 R4 2.57979 -0.00000 0.00000 -0.00000 -0.00000 2.57978 R5 1.82667 0.00000 -0.00000 0.00000 0.00000 1.82667 R6 2.66967 -0.00000 0.00000 0.00000 0.00000 2.66967 R7 2.56921 -0.00000 0.00000 0.00000 0.00000 2.56921 R8 2.49185 0.00000 0.00000 0.00000 0.00000 2.49185 R9 2.55390 -0.00000 0.00000 -0.00000 -0.00000 2.55390 R10 2.49437 0.00000 -0.00000 0.00000 0.00000 2.49437 R11 2.54709 -0.00000 -0.00000 -0.00000 -0.00000 2.54709 R12 2.71686 0.00000 -0.00000 0.00000 0.00000 2.71686 R13 2.53070 0.00000 0.00000 0.00000 0.00000 2.53070 R14 2.53789 0.00000 0.00000 0.00000 0.00000 2.53789 R15 2.19713 -0.00000 0.00000 -0.00000 -0.00000 2.19713 R16 2.04318 0.00000 -0.00000 0.00000 0.00000 2.04318 R17 2.04030 0.00000 0.00000 0.00000 0.00000 2.04030 R18 2.92435 0.00000 -0.00000 0.00000 0.00000 2.92435 R19 2.05596 0.00000 -0.00000 0.00000 0.00000 2.05596 R20 2.06545 0.00000 -0.00000 0.00000 0.00000 2.06545 R21 2.96060 -0.00000 -0.00000 -0.00001 -0.00001 2.96059 R22 2.78450 -0.00000 0.00000 -0.00000 -0.00000 2.78450 R23 2.64057 -0.00000 0.00000 -0.00000 -0.00000 2.64056 R24 2.63711 0.00000 0.00000 0.00000 0.00000 2.63711 R25 2.62503 0.00000 -0.00000 -0.00000 -0.00000 2.62503 R26 2.04743 0.00000 -0.00000 0.00000 0.00000 2.04743 R27 2.64661 -0.00000 0.00000 -0.00000 -0.00000 2.64661 R28 2.59917 -0.00000 -0.00000 -0.00000 -0.00000 2.59917 R29 2.05858 0.00000 -0.00000 0.00000 0.00000 2.05858 R30 2.57964 0.00000 -0.00000 -0.00000 -0.00000 2.57964 R31 2.61851 -0.00000 0.00000 -0.00000 -0.00000 2.61851 R32 2.04941 0.00000 0.00000 0.00000 0.00000 2.04941 R33 2.64090 0.00000 -0.00000 0.00000 0.00000 2.64090 R34 2.04454 0.00000 0.00000 0.00000 0.00000 2.04454 R35 2.77746 -0.00000 -0.00000 -0.00000 -0.00000 2.77745 R36 2.64916 -0.00000 -0.00000 -0.00000 -0.00000 2.64915 R37 2.65031 -0.00000 -0.00000 -0.00000 -0.00000 2.65030 R38 2.62025 0.00000 0.00000 0.00000 0.00000 2.62025 R39 2.05102 0.00000 -0.00000 0.00000 0.00000 2.05102 R40 2.64909 -0.00000 -0.00000 -0.00000 -0.00000 2.64909 R41 2.05043 0.00000 -0.00000 0.00000 0.00000 2.05043 R42 2.64974 -0.00000 0.00000 -0.00000 -0.00000 2.64974 R43 2.70237 0.00000 -0.00000 0.00000 0.00000 2.70237 R44 2.61925 0.00000 0.00000 0.00000 0.00000 2.61925 R45 2.05065 0.00000 -0.00000 -0.00000 -0.00000 2.05065 R46 2.04986 0.00000 0.00000 0.00000 0.00000 2.04986 A1 1.55088 0.00000 -0.00000 -0.00000 -0.00000 1.55088 A2 1.89525 -0.00000 -0.00000 -0.00000 -0.00000 1.89525 A3 1.78660 -0.00000 0.00000 -0.00000 -0.00000 1.78660 A4 1.78365 0.00000 -0.00000 0.00000 0.00000 1.78365 A5 1.91622 0.00000 0.00000 0.00000 0.00000 1.91622 A6 2.10567 0.00000 -0.00000 0.00000 0.00000 2.10568 A7 2.25147 -0.00000 0.00000 0.00000 0.00000 2.25147 A8 1.95750 -0.00000 -0.00000 -0.00000 -0.00000 1.95750 A9 2.01258 0.00000 -0.00000 -0.00000 -0.00000 2.01258 A10 2.15013 -0.00000 0.00000 -0.00000 -0.00000 2.15013 A11 2.12044 0.00000 0.00000 0.00000 0.00000 2.12044 A12 1.92559 -0.00000 -0.00000 0.00000 0.00000 1.92559 A13 2.21851 0.00000 0.00000 0.00000 0.00000 2.21851 A14 2.13909 -0.00000 -0.00000 -0.00000 -0.00000 2.13909 A15 1.93319 0.00000 -0.00000 0.00000 -0.00000 1.93319 A16 1.87951 -0.00000 -0.00000 -0.00000 -0.00000 1.87950 A17 1.91873 -0.00000 0.00000 0.00000 0.00000 1.91873 A18 1.92682 0.00000 0.00000 0.00000 0.00000 1.92682 A19 1.88812 0.00000 0.00000 0.00000 0.00000 1.88812 A20 1.91772 0.00000 -0.00000 -0.00000 -0.00000 1.91771 A21 1.82901 0.00000 -0.00000 -0.00000 -0.00000 1.82900 A22 1.94847 -0.00000 0.00000 -0.00000 -0.00000 1.94847 A23 1.96006 -0.00000 0.00000 -0.00000 -0.00000 1.96006 A24 1.90321 -0.00000 0.00000 0.00000 0.00000 1.90322 A25 1.95913 -0.00000 0.00000 -0.00000 -0.00000 1.95913 A26 1.86490 0.00000 -0.00000 0.00001 0.00001 1.86491 A27 2.08487 0.00000 0.00000 0.00000 0.00000 2.08487 A28 2.11724 0.00000 -0.00000 -0.00000 -0.00000 2.11724 A29 2.07561 -0.00000 -0.00000 -0.00000 -0.00000 2.07561 A30 2.08049 0.00000 0.00000 0.00000 0.00000 2.08049 A31 2.13045 0.00000 -0.00000 -0.00000 -0.00000 2.13045 A32 2.06966 -0.00000 -0.00000 0.00000 0.00000 2.06966 A33 2.07026 -0.00000 0.00000 -0.00000 0.00000 2.07026 A34 2.09154 -0.00000 0.00000 0.00000 0.00000 2.09154 A35 2.11986 0.00000 -0.00000 0.00000 -0.00000 2.11986 A36 2.05290 -0.00000 0.00000 -0.00000 -0.00000 2.05290 A37 2.07557 -0.00000 -0.00000 -0.00000 -0.00000 2.07557 A38 2.15287 0.00000 0.00000 0.00000 0.00000 2.15287 A39 2.12962 0.00000 -0.00000 0.00000 0.00000 2.12962 A40 2.06733 0.00000 -0.00000 0.00000 -0.00000 2.06733 A41 2.11154 -0.00000 0.00000 0.00000 0.00000 2.11154 A42 2.10273 -0.00000 0.00000 -0.00000 -0.00000 2.10273 A43 2.22451 0.00000 0.00000 0.00000 0.00000 2.22451 A44 2.04829 -0.00000 -0.00000 -0.00000 -0.00000 2.04829 A45 2.01037 0.00000 -0.00000 -0.00000 -0.00000 2.01037 A46 1.96607 0.00000 -0.00000 0.00000 0.00000 1.96607 A47 2.19469 -0.00000 -0.00000 -0.00000 -0.00000 2.19469 A48 2.12113 0.00000 0.00000 0.00000 0.00000 2.12114 A49 1.94722 -0.00000 0.00000 0.00000 0.00000 1.94722 A50 2.10341 0.00000 0.00000 0.00000 0.00000 2.10341 A51 2.23236 -0.00000 -0.00000 -0.00000 -0.00000 2.23236 A52 2.00302 0.00000 0.00000 0.00000 0.00000 2.00302 A53 2.09262 -0.00000 0.00000 0.00000 0.00000 2.09262 A54 2.18742 0.00000 -0.00000 -0.00000 -0.00000 2.18742 A55 2.12265 -0.00000 -0.00000 -0.00000 -0.00000 2.12265 A56 2.07996 0.00000 -0.00000 0.00000 0.00000 2.07996 A57 2.08058 0.00000 0.00000 0.00000 0.00000 2.08058 A58 2.10549 -0.00000 -0.00000 -0.00000 -0.00000 2.10549 A59 2.10458 -0.00000 -0.00000 -0.00000 -0.00000 2.10458 A60 2.07303 0.00000 0.00000 0.00000 0.00000 2.07303 A61 2.08885 0.00000 -0.00000 -0.00000 -0.00000 2.08885 A62 2.10323 0.00000 0.00000 0.00000 0.00000 2.10323 A63 2.09110 -0.00000 0.00000 0.00000 0.00000 2.09110 A64 2.09706 0.00000 0.00000 0.00000 0.00000 2.09706 A65 2.09165 0.00000 -0.00000 -0.00000 -0.00000 2.09165 A66 2.09448 -0.00000 -0.00000 -0.00000 -0.00000 2.09448 A67 2.08911 -0.00000 -0.00000 -0.00000 -0.00000 2.08911 A68 2.09082 -0.00000 -0.00000 0.00000 0.00000 2.09082 A69 2.10325 0.00000 0.00000 0.00000 0.00000 2.10326 A70 2.10526 -0.00000 -0.00000 -0.00000 -0.00000 2.10526 A71 2.07601 0.00000 0.00000 0.00000 0.00000 2.07601 A72 2.10191 0.00000 0.00000 0.00000 0.00000 2.10191 A73 3.14049 0.00000 -0.00000 0.00000 0.00000 3.14049 A74 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 D1 -0.00588 -0.00000 0.00000 -0.00001 -0.00001 -0.00589 D2 3.08149 -0.00000 0.00000 -0.00000 -0.00000 3.08149 D3 -0.00180 0.00000 -0.00000 0.00001 0.00001 -0.00180 D4 3.12021 0.00000 -0.00000 -0.00000 -0.00000 3.12020 D5 -2.88415 -0.00000 -0.00000 -0.00002 -0.00002 -2.88417 D6 -0.82646 -0.00000 -0.00000 -0.00002 -0.00002 -0.82648 D7 1.26771 0.00000 -0.00000 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0.84645 D26 0.01221 0.00000 -0.00000 0.00001 0.00001 0.01222 D27 -3.07776 -0.00000 0.00000 -0.00000 -0.00000 -3.07776 D28 -0.01393 -0.00000 -0.00000 -0.00000 -0.00000 -0.01393 D29 -3.13884 -0.00000 0.00000 -0.00000 0.00000 -3.13884 D30 1.20748 0.00000 0.00000 0.00001 0.00001 1.20748 D31 -0.88077 0.00000 -0.00000 0.00001 0.00001 -0.88076 D32 -2.94377 -0.00000 0.00000 -0.00000 -0.00000 -2.94378 D33 -2.99550 0.00000 -0.00000 0.00000 0.00000 -2.99550 D34 1.19944 0.00000 -0.00000 0.00000 0.00000 1.19944 D35 -0.86357 -0.00000 -0.00000 -0.00001 -0.00001 -0.86357 D36 -0.89654 0.00000 -0.00000 0.00000 0.00000 -0.89654 D37 -2.98479 0.00000 -0.00000 0.00000 0.00000 -2.98479 D38 1.23539 -0.00000 -0.00000 -0.00001 -0.00001 1.23538 D39 -0.08881 -0.00000 0.00000 -0.00001 -0.00001 -0.08882 D40 -3.11701 -0.00000 0.00000 -0.00001 -0.00001 -3.11702 D41 1.92379 0.00000 0.00000 -0.00001 -0.00001 1.92378 D42 -1.10440 0.00000 0.00000 -0.00001 -0.00001 -1.10441 D43 -2.23810 -0.00000 0.00000 -0.00001 -0.00001 -2.23811 D44 1.01689 -0.00000 0.00000 -0.00001 -0.00001 1.01688 D45 0.12688 0.00000 0.00000 0.00003 0.00003 0.12692 D46 -3.00819 -0.00000 0.00000 0.00002 0.00002 -3.00817 D47 -1.92869 0.00000 0.00000 0.00004 0.00004 -1.92865 D48 1.21941 -0.00000 0.00000 0.00003 0.00003 1.21944 D49 2.26895 0.00000 0.00000 0.00004 0.00004 2.26899 D50 -0.86613 0.00000 0.00000 0.00002 0.00002 -0.86611 D51 -3.05815 -0.00000 -0.00000 -0.00001 -0.00001 -3.05816 D52 0.00509 -0.00000 0.00000 0.00000 0.00000 0.00510 D53 -0.02724 -0.00000 -0.00000 -0.00000 -0.00000 -0.02724 D54 3.03600 -0.00000 0.00000 0.00001 0.00001 3.03601 D55 0.02781 0.00000 0.00000 0.00001 0.00001 0.02782 D56 3.10953 0.00000 0.00000 0.00001 0.00001 3.10953 D57 -3.00097 0.00000 0.00000 0.00000 0.00000 -3.00097 D58 0.08075 0.00000 0.00000 0.00000 0.00000 0.08075 D59 3.13975 -0.00000 -0.00000 -0.00000 -0.00000 3.13975 D60 -0.06133 0.00000 0.00000 0.00000 0.00000 -0.06133 D61 0.07377 -0.00000 -0.00000 -0.00001 -0.00001 0.07376 D62 -3.12731 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0.00001 0.00006 0.00007 0.16908 D81 0.18952 0.00000 0.00001 0.00007 0.00007 0.18959 D82 -2.95402 0.00000 0.00001 0.00007 0.00007 -2.95395 D83 -3.13671 0.00000 0.00000 0.00000 0.00000 -3.13671 D84 0.01969 0.00000 0.00000 0.00001 0.00001 0.01970 D85 0.00682 0.00000 0.00000 0.00000 0.00000 0.00683 D86 -3.11996 0.00000 0.00000 0.00001 0.00001 -3.11995 D87 3.13708 -0.00000 -0.00000 -0.00000 -0.00000 3.13708 D88 -0.00282 -0.00000 -0.00000 -0.00000 -0.00000 -0.00282 D89 -0.00641 0.00000 -0.00000 -0.00000 -0.00000 -0.00641 D90 3.13688 -0.00000 -0.00000 -0.00000 -0.00000 3.13688 D91 -0.00240 -0.00000 -0.00000 -0.00000 -0.00000 -0.00240 D92 -3.13884 0.00000 0.00000 0.00000 0.00000 -3.13884 D93 3.12465 -0.00000 -0.00000 -0.00000 -0.00001 3.12464 D94 -0.01179 -0.00000 -0.00000 -0.00000 -0.00000 -0.01180 D95 -0.00251 0.00000 -0.00000 -0.00000 -0.00000 -0.00252 D96 3.14152 -0.00000 -0.00000 -0.00000 -0.00000 3.14152 D97 3.13396 -0.00000 -0.00000 -0.00000 -0.00000 3.13396 D98 -0.00519 -0.00000 -0.00000 -0.00000 -0.00000 -0.00520 D99 0.00292 0.00000 0.00000 0.00000 0.00000 0.00292 D100 -3.14033 -0.00000 0.00000 0.00000 0.00000 -3.14033 D101 -3.14111 0.00000 0.00000 0.00000 0.00000 -3.14111 D102 -0.00118 -0.00000 0.00000 0.00000 0.00000 -0.00118 D103 0.00158 -0.00000 0.00000 0.00000 0.00000 0.00158 D104 3.14145 0.00000 -0.00000 -0.00000 -0.00000 3.14145 D105 -3.13834 0.00000 0.00000 0.00000 0.00000 -3.13833 D106 0.00154 0.00000 0.00000 0.00000 0.00000 0.00154 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000361 0.000006 NO RMS Displacement 0.000063 0.000004 NO Predicted change in Energy=-1.679741D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.188730 5.322347 7.766511 2 9 0 -0.089291 7.408312 1.301122 3 9 0 3.018519 10.138008 4.854823 4 8 0 2.704449 5.902152 5.079569 5 1 0 1.752198 5.740567 5.041034 6 7 0 4.801027 6.207206 1.524019 7 7 0 4.796616 8.213610 2.572642 8 7 0 4.682258 7.207153 3.467308 9 7 0 1.888497 7.704176 8.784701 10 7 0 -0.105556 9.175545 15.969472 11 6 0 4.868202 7.561654 1.427160 12 6 0 4.674269 6.022992 2.823550 13 6 0 4.422147 7.485046 4.853706 14 6 0 2.921303 7.294580 5.179207 15 6 0 2.066602 8.088661 4.133553 16 6 0 1.309853 7.388123 3.190632 17 6 0 0.633821 8.094571 2.203954 18 6 0 0.634898 9.494834 2.176753 19 6 0 1.423262 10.149866 3.093921 20 6 0 2.147644 9.478400 4.036187 21 6 0 2.567482 7.821890 6.508843 22 6 0 2.206682 7.097816 7.633826 23 6 0 1.755319 5.482449 9.397240 24 6 0 1.645938 6.824783 9.770328 25 6 0 1.277074 7.307633 11.108612 26 6 0 1.213532 6.442962 12.210225 27 6 0 0.857584 6.919385 13.462789 28 6 0 0.561193 8.279319 13.629746 29 6 0 0.627355 9.154054 12.535865 30 6 0 0.983768 8.667319 11.287994 31 6 0 0.193611 8.774339 14.920028 32 1 0 4.980408 8.082992 0.486618 33 1 0 4.574797 5.080787 3.341304 34 1 0 1.289155 6.305318 3.159317 35 1 0 -0.025853 10.008716 1.479601 36 1 0 2.580544 8.898640 6.637612 37 1 0 1.581420 4.606520 10.008032 38 1 0 1.455470 5.390583 12.100888 39 1 0 0.811542 6.248746 14.314517 40 1 0 0.397864 10.205904 12.671923 41 1 0 1.038557 9.333389 10.433589 42 1 0 4.724851 8.511935 5.047452 43 1 0 4.997258 6.802722 5.484822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165325 0.000000 3 F 5.688327 5.453303 0.000000 4 O 2.796747 4.934589 4.253425 0.000000 5 H 2.791718 4.489922 4.579927 0.966632 0.000000 6 N 6.824645 5.040590 5.451861 4.138917 4.677874 7 N 6.491283 5.112471 3.474664 4.000586 4.634370 8 N 5.315386 5.244092 3.644604 2.866032 3.634933 9 N 2.607674 7.746169 4.758616 4.200127 4.229584 10 N 9.348768 14.774433 11.585404 11.713292 11.605218 11 C 7.237502 4.961466 4.669882 4.558055 5.107438 12 C 5.576887 5.189258 4.878620 2.997402 3.679062 13 C 4.260264 5.742805 3.001396 2.346710 3.194827 14 C 3.334743 4.910820 2.863521 1.412731 1.949578 15 C 4.567909 3.624005 2.371961 2.466297 2.536912 16 C 5.096913 2.351225 3.640184 2.778686 2.516764 17 C 6.406638 1.344972 4.109687 4.166938 3.852419 18 C 7.146288 2.375870 3.642442 5.061299 4.852524 19 C 6.761950 3.608055 2.376081 4.860793 4.831290 20 C 5.584781 4.095085 1.365163 3.766726 3.890693 21 C 2.823632 5.860874 2.881600 2.397285 2.674146 22 C 1.780510 6.743222 4.198179 2.863846 2.961630 23 C 1.694921 8.524005 6.625968 4.440640 4.363848 24 C 2.562659 8.664812 6.084704 4.896418 4.853147 25 C 3.992758 9.902724 7.081915 6.353120 6.284659 26 C 4.685444 11.028952 8.426937 7.304900 7.223629 27 C 6.063833 12.208266 9.440670 8.644307 8.550784 28 C 6.765360 12.376460 9.300131 9.129622 9.034918 29 C 6.314001 11.392131 8.104581 8.395566 8.312019 30 C 5.004160 10.122952 6.905709 7.010808 6.941244 31 C 8.189601 13.690167 10.542677 10.554070 10.451196 32 H 8.271122 5.178847 5.210884 5.570570 6.054007 33 H 5.033302 5.597628 5.503474 2.682240 3.360276 34 H 4.796008 2.563123 4.533757 2.419291 2.018468 35 H 8.148108 2.607294 4.547202 6.105587 5.836298 36 H 3.770651 6.150384 2.214992 3.379614 3.634370 37 H 2.430155 9.297935 7.695334 5.218199 5.097676 38 H 4.396494 11.094704 8.802648 7.149865 7.074749 39 H 6.755091 13.095974 10.463408 9.433318 9.334911 40 H 7.149784 11.720024 8.244968 9.026985 8.944492 41 H 4.952238 9.401060 5.974135 6.573744 6.518996 42 H 4.898844 6.199108 2.364907 3.300610 4.064135 43 H 3.909661 6.613854 3.928923 2.496443 3.443186 6 7 8 9 10 6 N 0.000000 7 N 2.263909 0.000000 8 N 2.188691 1.351466 0.000000 9 N 7.965002 6.877962 6.027172 0.000000 10 N 15.542094 14.297960 13.531513 7.600139 0.000000 11 C 1.359568 1.319962 2.079050 7.939292 15.453859 12 C 1.318629 2.208332 1.347860 6.791335 14.338779 13 C 3.586536 2.423693 1.437701 4.681892 12.120979 14 C 4.251604 3.339999 2.457479 3.772804 11.363527 15 C 4.222158 3.147226 2.839471 4.670410 12.082573 16 C 4.044806 3.636050 3.388571 5.632790 12.980640 17 C 4.624940 4.180786 4.332830 6.710652 13.827677 18 C 5.347073 4.372432 4.824949 6.960096 13.816270 19 C 5.423878 3.924326 4.406816 6.211507 13.002553 20 C 4.904298 3.280048 3.450573 5.075767 12.147918 21 C 5.695998 4.540503 3.755145 2.377899 9.923760 22 C 6.697280 5.793820 4.847712 1.339189 8.896426 23 C 8.472852 7.955117 6.834155 2.308465 7.765053 24 C 8.850852 7.978866 7.006676 1.342992 6.857347 25 C 10.271008 9.277433 8.366295 2.435497 5.387831 26 C 11.274781 10.433441 9.436877 3.712203 4.831040 27 C 12.593338 11.652738 10.706101 4.854193 3.507329 28 C 12.993016 11.840722 11.018524 5.056381 2.592700 29 C 12.139366 10.841263 10.122815 4.214719 3.511022 30 C 10.768418 9.523709 8.773485 2.830663 4.833338 31 C 14.396927 13.189391 12.400356 6.454466 1.162669 32 H 2.151035 2.098174 3.120977 8.863498 16.333385 33 H 2.150006 3.233362 2.132805 6.612787 14.076341 34 H 3.875187 4.035846 3.524388 5.827603 13.201647 35 H 6.144284 5.260547 5.828040 7.895577 14.514024 36 H 6.190573 4.680195 4.162831 2.552580 9.714702 37 H 9.214475 8.867560 7.691525 3.344594 7.698094 38 H 11.123389 10.484285 9.394190 4.066611 5.632822 39 H 13.398304 12.554407 11.556943 5.818675 3.485126 40 H 12.635395 11.194362 10.586477 4.857070 3.491260 41 H 10.164135 8.784726 8.144109 2.468920 5.655078 42 H 4.210957 2.493759 2.049665 4.760715 11.960926 43 H 4.010125 3.242168 2.081623 4.622361 11.899449 11 12 13 14 15 11 C 0.000000 12 C 2.086863 0.000000 13 C 3.456306 2.514499 0.000000 14 C 4.235516 3.199835 1.547501 0.000000 15 C 3.930809 3.575336 2.536053 1.566675 0.000000 16 C 3.975147 3.649333 3.530097 2.561240 1.397327 17 C 4.337903 4.582637 4.663059 3.837276 2.403382 18 C 4.713803 5.365497 5.054560 4.368466 2.802885 19 C 4.620015 5.260536 4.380801 3.839947 2.396515 20 C 4.228755 4.449064 3.132915 2.583430 1.395500 21 C 5.584312 4.610420 2.508530 1.473492 2.442141 22 C 6.769161 5.512077 3.575933 2.564090 3.640510 23 C 8.805414 7.212896 5.636139 4.736576 5.881807 24 C 8.974096 7.620458 5.684755 4.788075 5.792027 25 C 10.329145 9.046187 7.003342 6.153170 7.062918 26 C 11.440392 10.013129 8.093177 7.285393 8.286657 27 C 12.702517 11.338608 9.335009 8.545025 9.479641 28 C 12.960265 11.780590 9.620640 8.829012 9.616668 29 C 11.996826 10.977711 8.729352 7.927185 8.591004 30 C 10.655860 9.605159 7.390553 6.554062 7.259022 31 C 14.331081 13.189807 10.994254 10.223189 10.969335 32 H 1.081204 3.130267 4.443046 5.184775 4.668022 33 H 3.147179 1.079683 2.844490 3.318555 3.995749 34 H 4.169932 3.413421 3.752112 2.778938 2.175746 35 H 5.471987 6.307404 6.126843 5.453379 3.886958 36 H 5.845487 5.215372 2.927809 2.194555 2.681514 37 H 9.652312 7.949144 6.551542 5.686696 6.846183 38 H 11.414410 9.840204 8.106145 7.326906 8.433952 39 H 13.574395 12.124931 10.201561 9.433915 10.421732 40 H 12.386310 11.522797 9.204479 8.425222 8.953836 41 H 9.945903 9.060344 6.782340 5.942223 6.503590 42 H 3.745677 3.338134 1.087966 2.179931 2.842651 43 H 4.130042 2.791894 1.092989 2.155206 3.473948 16 17 18 19 20 16 C 0.000000 17 C 1.389108 0.000000 18 C 2.433464 1.400527 0.000000 19 C 2.765762 2.374762 1.375420 0.000000 20 C 2.405434 2.750222 2.397116 1.365087 0.000000 21 C 3.574956 4.727100 5.029973 4.288403 3.005714 22 C 4.542087 5.740290 6.164077 5.526255 4.314356 23 C 6.507843 7.734618 8.336067 7.850278 6.697942 24 C 6.612314 7.738653 8.112567 7.461914 6.338277 25 C 7.918457 8.962476 9.218152 8.504994 7.449114 26 C 9.069491 10.158215 10.503300 9.843379 8.769341 27 C 10.292788 11.322213 11.578305 10.875175 9.852595 28 C 10.503801 11.427517 11.517550 10.735256 9.797499 29 C 9.535077 10.386093 10.364718 9.527613 8.640659 30 C 8.204264 9.108802 9.155392 8.338700 7.389259 31 C 11.863656 12.741837 12.771253 11.969166 11.080250 32 H 4.611670 4.673563 4.871684 4.870655 4.750911 33 H 4.000796 5.089967 6.030158 5.974022 5.070792 34 H 1.083455 2.131574 3.400955 3.847442 3.402110 35 H 3.402829 2.150304 1.089352 2.173911 3.397273 36 H 3.972152 4.908521 4.903085 3.932252 2.700173 37 H 7.368040 8.600470 9.280111 8.863330 7.727791 38 H 9.132581 10.292520 10.770640 10.187113 9.068007 39 H 11.193182 12.251710 12.565572 11.895155 10.856330 40 H 9.933101 10.681376 10.521901 9.632897 8.841206 41 H 7.504538 8.332189 8.268274 7.394955 6.494448 42 H 4.046350 4.999620 5.092614 4.171281 2.932355 43 H 4.382118 5.610040 6.100899 5.449149 4.168704 21 22 23 24 25 21 C 0.000000 22 C 1.385658 0.000000 23 C 3.804659 2.433674 0.000000 24 C 3.532810 2.225672 1.397504 0.000000 25 C 4.804944 3.603100 2.547313 1.469765 0.000000 26 C 6.019998 4.728489 3.021424 2.507162 1.401872 27 C 7.217730 5.985709 4.404475 3.776867 2.422573 28 C 7.412267 6.328874 5.211768 4.264676 2.795135 29 C 6.470220 5.545482 4.960237 3.756489 2.422490 30 C 5.105211 4.160745 3.783336 2.477240 1.402481 31 C 8.791499 7.742863 6.616393 5.694685 4.225164 32 H 6.492887 7.729600 9.826658 9.944297 11.275753 33 H 4.645026 5.301144 6.692171 7.276818 8.727250 34 H 3.892741 4.635853 6.309208 6.640978 8.012244 35 H 6.066372 7.164639 9.292399 9.037061 10.085203 36 H 1.084502 2.091695 4.468435 3.871470 4.921400 37 H 4.853374 3.497765 1.081924 2.231895 2.932561 38 H 6.198289 4.840827 2.721775 2.743122 2.165991 39 H 8.153935 6.877424 5.065327 4.655931 3.408195 40 H 6.955165 6.189867 5.905697 4.626978 3.408362 41 H 4.475028 3.768418 4.051852 2.664945 2.148542 42 H 2.695565 3.876886 6.075901 5.884874 7.076381 43 H 2.826860 3.534489 5.249791 5.440348 6.761784 26 27 28 29 30 26 C 0.000000 27 C 1.386577 0.000000 28 C 2.410974 1.401836 0.000000 29 C 2.792788 2.430215 1.402182 0.000000 30 C 2.418898 2.793015 2.410999 1.386046 0.000000 31 C 3.717337 2.450563 1.430031 2.452866 3.718531 32 H 12.422641 13.665016 13.867581 12.856150 11.531881 33 H 9.581826 10.938125 11.497464 10.803414 9.429135 34 H 9.052270 10.330773 10.679723 9.822063 8.470401 35 H 11.375279 12.406500 12.286638 11.108470 9.951043 36 H 6.241242 7.312256 7.304196 6.218486 4.922322 37 H 2.890936 4.220027 5.258054 5.289636 4.299486 38 H 1.085352 2.132950 3.388500 3.877976 3.408856 39 H 2.151130 1.085042 2.157502 3.411502 3.878015 40 H 3.877913 3.411454 2.157737 1.085157 2.150765 41 H 3.397296 3.877657 3.399170 2.149607 1.084739 42 H 8.241076 9.397334 9.541799 8.560264 7.277652 43 H 7.725093 8.988797 9.391422 8.622182 7.298057 31 32 33 34 35 31 C 0.000000 32 H 15.222178 0.000000 33 H 12.919132 4.162570 0.000000 34 H 12.066922 4.891706 3.511131 0.000000 35 H 13.498775 5.455005 6.994027 4.273857 0.000000 36 H 8.620402 6.652770 5.423901 4.526758 5.884781 37 H 6.589722 10.690945 7.323285 7.062310 10.222583 38 H 4.581445 12.432438 9.303574 8.989777 11.676182 39 H 2.669664 14.558664 11.659229 11.165563 13.400511 40 H 2.673027 13.190456 11.435649 10.319818 11.202076 41 H 4.599414 10.772368 8.993894 7.883339 9.042286 42 H 10.865945 4.588083 3.834871 4.498691 6.126916 43 H 10.769653 5.159594 2.781762 4.405157 7.179961 36 37 38 39 40 36 H 0.000000 37 H 5.547998 0.000000 38 H 6.589359 2.238451 0.000000 39 H 8.311810 4.672840 2.459927 0.000000 40 H 6.548736 6.312703 4.963056 4.304457 0.000000 41 H 4.120215 4.776933 4.301095 4.962677 2.486345 42 H 2.697444 7.052715 8.377509 10.310893 8.928881 43 H 3.400339 6.078707 7.636147 9.787269 9.186430 41 42 43 41 H 0.000000 42 H 6.578299 0.000000 43 H 6.823920 1.785192 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3404871 0.0578823 0.0550416 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2816.3931051679 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2816.3481835349 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 : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.99D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-15847.chk" B after Tr= -0.000074 0.000043 -0.000026 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 3200. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3293 220. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3200. Iteration 1 A^-1*A deviation from orthogonality is 1.55D-15 for 3189 996. Error on total polarization charges = 0.00602 SCF Done: E(RAPFD) = -1753.57757939 A.U. after 6 cycles NFock= 6 Conv=0.24D-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 0.000000222 0.000001667 -0.000000170 2 9 -0.000001496 -0.000001197 -0.000000757 3 9 -0.000002496 -0.000000651 -0.000001732 4 8 0.000001899 0.000002379 0.000000104 5 1 -0.000001579 -0.000000261 0.000000044 6 7 -0.000001302 0.000001111 -0.000001364 7 7 -0.000000527 0.000000931 0.000000201 8 7 0.000000265 0.000000826 -0.000001155 9 7 0.000000397 0.000000237 0.000000782 10 7 0.000000844 -0.000000815 -0.000000232 11 6 -0.000000305 0.000000001 0.000000264 12 6 0.000000414 0.000000803 0.000000779 13 6 -0.000000222 0.000001015 -0.000000219 14 6 -0.000002414 -0.000001795 0.000000813 15 6 -0.000000888 0.000000120 -0.000002236 16 6 0.000000087 -0.000000793 0.000000757 17 6 0.000000412 0.000002554 0.000001723 18 6 -0.000001005 -0.000002045 -0.000000044 19 6 -0.000002298 0.000000162 -0.000000643 20 6 0.000002395 0.000000700 0.000002800 21 6 0.000000407 -0.000000876 0.000000687 22 6 0.000000999 -0.000001452 -0.000000477 23 6 0.000000771 -0.000000344 -0.000000296 24 6 0.000000515 -0.000000388 0.000000070 25 6 0.000000449 0.000000354 -0.000000067 26 6 0.000001035 -0.000000121 0.000000248 27 6 0.000000865 0.000000053 -0.000000052 28 6 0.000000934 -0.000000932 -0.000000805 29 6 0.000000270 -0.000000574 0.000000767 30 6 0.000000070 -0.000000946 -0.000000215 31 6 0.000000316 -0.000000102 0.000001414 32 1 -0.000000866 0.000000672 -0.000000519 33 1 0.000000372 0.000000350 -0.000000411 34 1 -0.000000206 -0.000000283 -0.000000120 35 1 -0.000001110 -0.000000216 0.000000132 36 1 -0.000000459 0.000000120 -0.000000170 37 1 0.000000933 -0.000000227 0.000000221 38 1 0.000001336 -0.000000464 -0.000000143 39 1 0.000001168 -0.000000524 0.000000336 40 1 -0.000000007 -0.000000321 0.000000275 41 1 0.000000035 -0.000000161 0.000000080 42 1 -0.000000505 0.000001018 -0.000000228 43 1 0.000000273 0.000000418 -0.000000445 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002800 RMS 0.000000956 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002483 RMS 0.000000433 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 20 DE= -2.47D-10 DEPred=-1.68D-10 R= 1.47D+00 Trust test= 1.47D+00 RLast= 1.86D-04 DXMaxT set to 1.26D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 0 1 -1 0 0 Eigenvalues --- 0.00119 0.00280 0.00562 0.00676 0.01017 Eigenvalues --- 0.01338 0.01514 0.01563 0.01688 0.01795 Eigenvalues --- 0.01825 0.01840 0.02019 0.02049 0.02062 Eigenvalues --- 0.02104 0.02124 0.02130 0.02165 0.02167 Eigenvalues --- 0.02178 0.02184 0.02195 0.02200 0.02208 Eigenvalues --- 0.02225 0.02311 0.02392 0.02478 0.02491 Eigenvalues --- 0.02554 0.02919 0.03628 0.04728 0.05388 Eigenvalues --- 0.05563 0.06251 0.06466 0.06483 0.07861 Eigenvalues --- 0.08202 0.08230 0.09307 0.12682 0.14072 Eigenvalues --- 0.15707 0.15806 0.15914 0.15966 0.15990 Eigenvalues --- 0.16002 0.16007 0.16018 0.16065 0.16172 Eigenvalues --- 0.16320 0.17452 0.20463 0.22043 0.22826 Eigenvalues --- 0.22893 0.23162 0.23580 0.23795 0.23920 Eigenvalues --- 0.24080 0.24595 0.24916 0.24944 0.24975 Eigenvalues --- 0.25044 0.25052 0.25898 0.26425 0.27201 Eigenvalues --- 0.27578 0.29615 0.32802 0.34158 0.34438 Eigenvalues --- 0.34715 0.34904 0.35181 0.35276 0.35306 Eigenvalues --- 0.35348 0.35397 0.35464 0.35538 0.35770 Eigenvalues --- 0.35920 0.36242 0.36524 0.37886 0.40511 Eigenvalues --- 0.41025 0.41492 0.42085 0.42295 0.42374 Eigenvalues --- 0.43873 0.44287 0.44873 0.45401 0.45700 Eigenvalues --- 0.46234 0.46528 0.47168 0.47710 0.48591 Eigenvalues --- 0.48901 0.51319 0.51967 0.52319 0.53662 Eigenvalues --- 0.54132 0.54818 0.55960 0.56098 0.59708 Eigenvalues --- 0.62633 0.68351 1.26444 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-1.14639202D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.19095769D-03 Quartic linear search produced a step of 0.67959. Iteration 1 RMS(Cart)= 0.00008117 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36468 -0.00000 0.00000 -0.00000 -0.00000 3.36468 R2 3.20294 -0.00000 -0.00000 0.00000 -0.00000 3.20294 R3 2.54163 0.00000 0.00000 0.00000 0.00000 2.54163 R4 2.57978 -0.00000 -0.00000 -0.00000 -0.00000 2.57978 R5 1.82667 0.00000 0.00000 0.00000 0.00000 1.82667 R6 2.66967 -0.00000 0.00000 -0.00000 -0.00000 2.66967 R7 2.56921 -0.00000 0.00000 -0.00000 -0.00000 2.56921 R8 2.49185 0.00000 0.00000 0.00000 0.00000 2.49185 R9 2.55390 -0.00000 -0.00000 -0.00000 -0.00000 2.55390 R10 2.49437 0.00000 0.00000 0.00000 0.00000 2.49437 R11 2.54709 -0.00000 -0.00000 -0.00000 -0.00000 2.54708 R12 2.71686 0.00000 0.00000 0.00000 0.00000 2.71686 R13 2.53070 0.00000 0.00000 0.00000 0.00000 2.53070 R14 2.53789 -0.00000 0.00000 0.00000 0.00000 2.53789 R15 2.19713 -0.00000 -0.00000 -0.00000 -0.00000 2.19713 R16 2.04318 0.00000 0.00000 0.00000 0.00000 2.04318 R17 2.04030 0.00000 0.00000 0.00000 0.00000 2.04030 R18 2.92435 0.00000 0.00000 -0.00000 0.00000 2.92435 R19 2.05596 0.00000 0.00000 0.00000 0.00000 2.05596 R20 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R21 2.96059 0.00000 -0.00001 0.00000 -0.00000 2.96058 R22 2.78450 -0.00000 -0.00000 -0.00000 -0.00000 2.78450 R23 2.64056 -0.00000 -0.00000 -0.00000 -0.00000 2.64056 R24 2.63711 0.00000 0.00000 0.00000 0.00000 2.63712 R25 2.62503 0.00000 -0.00000 -0.00000 -0.00000 2.62503 R26 2.04743 0.00000 0.00000 0.00000 0.00000 2.04743 R27 2.64661 -0.00000 -0.00000 -0.00000 -0.00000 2.64661 R28 2.59917 -0.00000 -0.00000 -0.00000 -0.00000 2.59917 R29 2.05858 0.00000 0.00000 0.00000 0.00000 2.05858 R30 2.57964 0.00000 -0.00000 0.00000 0.00000 2.57964 R31 2.61851 -0.00000 -0.00000 0.00000 -0.00000 2.61851 R32 2.04941 0.00000 0.00000 0.00000 0.00000 2.04941 R33 2.64090 0.00000 0.00000 -0.00000 -0.00000 2.64090 R34 2.04454 0.00000 0.00000 -0.00000 0.00000 2.04454 R35 2.77745 -0.00000 -0.00000 -0.00000 -0.00000 2.77745 R36 2.64915 -0.00000 -0.00000 -0.00000 -0.00000 2.64915 R37 2.65030 -0.00000 -0.00000 -0.00000 -0.00000 2.65030 R38 2.62025 -0.00000 0.00000 -0.00000 0.00000 2.62025 R39 2.05102 0.00000 0.00000 0.00000 0.00000 2.05102 R40 2.64909 -0.00000 -0.00000 -0.00000 -0.00000 2.64909 R41 2.05043 0.00000 0.00000 0.00000 0.00000 2.05043 R42 2.64974 -0.00000 -0.00000 -0.00000 -0.00000 2.64974 R43 2.70237 0.00000 0.00000 0.00000 0.00000 2.70237 R44 2.61925 0.00000 0.00000 0.00000 0.00000 2.61925 R45 2.05065 0.00000 -0.00000 0.00000 0.00000 2.05065 R46 2.04986 0.00000 0.00000 0.00000 0.00000 2.04986 A1 1.55088 0.00000 -0.00000 0.00000 0.00000 1.55088 A2 1.89525 -0.00000 -0.00000 -0.00000 -0.00000 1.89525 A3 1.78660 -0.00000 -0.00000 0.00000 -0.00000 1.78660 A4 1.78365 -0.00000 0.00000 -0.00000 -0.00000 1.78365 A5 1.91622 0.00000 0.00000 0.00000 0.00000 1.91622 A6 2.10568 -0.00000 0.00000 -0.00000 0.00000 2.10568 A7 2.25147 -0.00000 0.00000 -0.00000 -0.00000 2.25147 A8 1.95750 -0.00000 -0.00000 -0.00000 -0.00000 1.95749 A9 2.01258 0.00000 -0.00000 0.00000 0.00000 2.01258 A10 2.15013 -0.00000 -0.00000 -0.00000 -0.00000 2.15013 A11 2.12044 -0.00000 0.00000 -0.00000 0.00000 2.12044 A12 1.92559 -0.00000 0.00000 -0.00000 -0.00000 1.92559 A13 2.21851 -0.00000 0.00000 -0.00000 0.00000 2.21851 A14 2.13909 0.00000 -0.00000 0.00000 -0.00000 2.13909 A15 1.93319 0.00000 -0.00000 0.00000 0.00000 1.93319 A16 1.87950 -0.00000 -0.00000 0.00000 -0.00000 1.87950 A17 1.91873 -0.00000 0.00000 -0.00000 -0.00000 1.91873 A18 1.92682 -0.00000 0.00000 -0.00000 0.00000 1.92682 A19 1.88812 0.00000 0.00000 -0.00000 0.00000 1.88812 A20 1.91771 0.00000 -0.00000 0.00000 -0.00000 1.91771 A21 1.82900 0.00000 -0.00000 0.00000 -0.00000 1.82900 A22 1.94847 -0.00000 -0.00000 -0.00000 -0.00000 1.94847 A23 1.96006 -0.00000 -0.00000 0.00000 0.00000 1.96006 A24 1.90322 -0.00000 0.00000 0.00000 0.00000 1.90322 A25 1.95913 -0.00000 -0.00000 0.00000 -0.00000 1.95912 A26 1.86491 0.00000 0.00001 -0.00000 0.00000 1.86491 A27 2.08487 -0.00000 0.00000 -0.00000 0.00000 2.08488 A28 2.11724 0.00000 -0.00000 0.00000 -0.00000 2.11724 A29 2.07561 0.00000 -0.00000 0.00000 -0.00000 2.07561 A30 2.08049 -0.00000 0.00000 -0.00000 0.00000 2.08049 A31 2.13045 0.00000 -0.00000 0.00000 0.00000 2.13045 A32 2.06966 -0.00000 0.00000 -0.00000 -0.00000 2.06966 A33 2.07026 -0.00000 0.00000 -0.00000 -0.00000 2.07026 A34 2.09154 -0.00000 0.00000 -0.00000 -0.00000 2.09153 A35 2.11986 0.00000 -0.00000 0.00000 0.00000 2.11986 A36 2.05290 -0.00000 -0.00000 0.00000 -0.00000 2.05290 A37 2.07557 0.00000 -0.00000 0.00000 -0.00000 2.07557 A38 2.15287 -0.00000 0.00000 -0.00000 0.00000 2.15287 A39 2.12962 0.00000 0.00000 0.00000 0.00000 2.12962 A40 2.06733 0.00000 -0.00000 0.00000 0.00000 2.06734 A41 2.11154 -0.00000 0.00000 0.00000 0.00000 2.11154 A42 2.10273 -0.00000 -0.00000 -0.00000 -0.00000 2.10272 A43 2.22451 -0.00000 0.00000 0.00000 0.00000 2.22451 A44 2.04829 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0.00000 2.10323 A63 2.09110 -0.00000 0.00000 0.00000 0.00000 2.09110 A64 2.09706 0.00000 0.00000 0.00000 0.00000 2.09706 A65 2.09165 0.00000 -0.00000 -0.00000 -0.00000 2.09165 A66 2.09448 -0.00000 -0.00000 -0.00000 -0.00000 2.09448 A67 2.08911 -0.00000 -0.00000 -0.00000 -0.00000 2.08911 A68 2.09082 0.00000 0.00000 -0.00000 -0.00000 2.09082 A69 2.10326 0.00000 0.00000 0.00000 0.00000 2.10326 A70 2.10526 -0.00000 -0.00000 -0.00000 -0.00000 2.10526 A71 2.07601 0.00000 0.00000 0.00000 0.00000 2.07601 A72 2.10191 0.00000 0.00000 -0.00000 0.00000 2.10191 A73 3.14049 0.00000 0.00000 0.00000 0.00000 3.14049 A74 3.14111 0.00000 0.00000 -0.00000 0.00000 3.14111 D1 -0.00589 -0.00000 -0.00001 0.00001 0.00000 -0.00589 D2 3.08149 -0.00000 -0.00000 0.00000 0.00000 3.08149 D3 -0.00180 0.00000 0.00000 -0.00001 -0.00001 -0.00180 D4 3.12020 -0.00000 -0.00000 -0.00001 -0.00001 3.12019 D5 -2.88417 -0.00000 -0.00001 0.00001 -0.00001 -2.88418 D6 -0.82648 -0.00000 -0.00001 0.00001 -0.00001 -0.82649 D7 1.26770 0.00000 -0.00001 0.00000 -0.00000 1.26770 D8 0.00424 -0.00000 0.00001 -0.00003 -0.00002 0.00421 D9 3.13746 -0.00000 0.00000 -0.00001 -0.00001 3.13745 D10 -0.01249 0.00000 -0.00001 0.00004 0.00003 -0.01246 D11 3.12823 0.00000 -0.00000 0.00001 0.00000 3.12824 D12 -0.01310 0.00000 -0.00000 0.00001 0.00001 -0.01309 D13 -3.01750 0.00000 -0.00001 0.00001 0.00000 -3.01750 D14 0.00548 0.00000 -0.00001 0.00001 0.00001 0.00549 D15 -3.12790 -0.00000 0.00000 -0.00001 -0.00001 -3.12791 D16 0.01699 -0.00000 0.00001 -0.00003 -0.00003 0.01696 D17 -3.12378 -0.00000 0.00000 -0.00000 -0.00000 -3.12378 D18 3.00660 -0.00000 0.00002 -0.00003 -0.00002 3.00658 D19 -0.13417 -0.00000 0.00001 -0.00000 0.00001 -0.13416 D20 1.73596 -0.00000 0.00001 -0.00000 0.00001 1.73597 D21 -0.37254 -0.00000 0.00001 -0.00000 0.00001 -0.37253 D22 -2.46150 0.00000 0.00002 -0.00000 0.00001 -2.46148 D23 -1.23928 -0.00000 0.00000 -0.00001 -0.00000 -1.23928 D24 2.93540 0.00000 0.00000 -0.00001 -0.00000 2.93540 D25 0.84645 0.00000 0.00000 -0.00001 -0.00000 0.84645 D26 0.01222 0.00000 0.00001 -0.00001 -0.00000 0.01221 D27 -3.07776 0.00000 -0.00000 -0.00000 -0.00000 -3.07776 D28 -0.01393 -0.00000 -0.00000 -0.00000 -0.00000 -0.01393 D29 -3.13884 -0.00000 0.00000 0.00001 0.00001 -3.13884 D30 1.20748 0.00000 0.00000 0.00000 0.00001 1.20749 D31 -0.88076 0.00000 0.00001 0.00001 0.00001 -0.88075 D32 -2.94378 -0.00000 -0.00000 0.00001 0.00001 -2.94377 D33 -2.99550 0.00000 0.00000 0.00001 0.00001 -2.99549 D34 1.19944 0.00000 0.00000 0.00001 0.00001 1.19945 D35 -0.86357 -0.00000 -0.00001 0.00001 0.00001 -0.86357 D36 -0.89654 0.00000 0.00000 0.00001 0.00001 -0.89653 D37 -2.98479 0.00000 0.00000 0.00001 0.00001 -2.98478 D38 1.23538 -0.00000 -0.00001 0.00001 0.00001 1.23539 D39 -0.08882 -0.00000 -0.00001 0.00001 0.00000 -0.08882 D40 -3.11702 -0.00000 -0.00001 0.00001 -0.00000 -3.11702 D41 1.92378 0.00000 -0.00001 0.00001 0.00000 1.92379 D42 -1.10441 0.00000 -0.00001 0.00001 -0.00000 -1.10442 D43 -2.23811 -0.00000 -0.00001 0.00001 0.00000 -2.23810 D44 1.01688 -0.00000 -0.00001 0.00000 -0.00000 1.01688 D45 0.12692 0.00000 0.00002 -0.00001 0.00001 0.12693 D46 -3.00817 0.00000 0.00001 -0.00001 0.00001 -3.00817 D47 -1.92865 -0.00000 0.00003 -0.00001 0.00002 -1.92863 D48 1.21944 -0.00000 0.00002 -0.00001 0.00001 1.21945 D49 2.26899 0.00000 0.00003 -0.00001 0.00001 2.26900 D50 -0.86611 0.00000 0.00001 -0.00001 0.00000 -0.86610 D51 -3.05816 -0.00000 -0.00000 -0.00000 -0.00001 -3.05816 D52 0.00510 -0.00000 0.00000 -0.00000 -0.00000 0.00510 D53 -0.02724 -0.00000 -0.00000 0.00000 -0.00000 -0.02724 D54 3.03601 -0.00000 0.00000 -0.00000 0.00000 3.03602 D55 0.02782 -0.00000 0.00000 -0.00000 0.00000 0.02782 D56 3.10953 0.00000 0.00000 0.00001 0.00001 3.10954 D57 -3.00097 0.00000 0.00000 -0.00001 -0.00000 -3.00097 D58 0.08075 0.00000 0.00000 0.00000 0.00000 0.08075 D59 3.13975 -0.00000 -0.00000 -0.00000 -0.00000 3.13975 D60 -0.06133 -0.00000 0.00000 -0.00000 -0.00000 -0.06133 D61 0.07376 -0.00000 -0.00001 0.00000 -0.00001 0.07375 D62 -3.12732 0.00000 -0.00001 -0.00000 -0.00001 -3.12733 D63 -3.10651 -0.00000 0.00000 -0.00000 0.00000 -3.10651 D64 0.09829 -0.00000 0.00000 0.00000 0.00000 0.09829 D65 0.09528 -0.00000 0.00000 0.00000 0.00000 0.09529 D66 -2.98311 -0.00000 0.00000 0.00001 0.00001 -2.98310 D67 -0.04114 0.00000 -0.00000 0.00000 0.00000 -0.04114 D68 3.03423 0.00000 -0.00000 -0.00000 -0.00000 3.03422 D69 3.03389 -0.00000 -0.00000 0.00000 0.00000 3.03389 D70 -0.04630 -0.00000 0.00000 -0.00001 -0.00001 -0.04631 D71 0.07536 -0.00000 -0.00002 0.00001 -0.00001 0.07535 D72 -3.12494 -0.00000 -0.00001 0.00000 -0.00001 -3.12495 D73 -3.07261 -0.00000 -0.00001 0.00001 0.00000 -3.07261 D74 0.01028 -0.00000 -0.00000 0.00000 -0.00000 0.01028 D75 0.00932 -0.00000 -0.00000 0.00001 0.00001 0.00932 D76 3.13319 -0.00000 -0.00000 -0.00000 -0.00000 3.13318 D77 -3.11088 0.00000 0.00001 0.00001 0.00001 -3.11087 D78 0.01299 0.00000 0.00000 0.00000 0.00000 0.01299 D79 -2.97057 0.00000 0.00005 0.00008 0.00013 -2.97044 D80 0.16908 0.00000 0.00005 0.00008 0.00013 0.16921 D81 0.18959 0.00000 0.00005 0.00009 0.00014 0.18973 D82 -2.95395 0.00000 0.00005 0.00009 0.00014 -2.95381 D83 -3.13671 0.00000 0.00000 0.00000 0.00000 -3.13671 D84 0.01970 0.00000 0.00000 0.00001 0.00001 0.01971 D85 0.00683 0.00000 0.00000 0.00000 0.00000 0.00683 D86 -3.11995 0.00000 0.00000 0.00001 0.00001 -3.11994 D87 3.13708 -0.00000 -0.00000 -0.00000 -0.00000 3.13707 D88 -0.00282 -0.00000 -0.00000 -0.00000 -0.00000 -0.00282 D89 -0.00641 -0.00000 -0.00000 -0.00000 -0.00000 -0.00642 D90 3.13688 -0.00000 -0.00000 -0.00000 -0.00000 3.13687 D91 -0.00240 0.00000 -0.00000 -0.00000 -0.00000 -0.00240 D92 -3.13884 0.00000 0.00000 0.00000 0.00000 -3.13884 D93 3.12464 -0.00000 -0.00000 -0.00001 -0.00001 3.12463 D94 -0.01180 -0.00000 -0.00000 -0.00000 -0.00001 -0.01180 D95 -0.00252 -0.00000 -0.00000 -0.00000 -0.00000 -0.00252 D96 3.14152 0.00000 -0.00000 -0.00000 -0.00000 3.14151 D97 3.13396 -0.00000 -0.00000 -0.00000 -0.00001 3.13395 D98 -0.00520 -0.00000 -0.00000 -0.00000 -0.00000 -0.00520 D99 0.00292 0.00000 0.00000 0.00000 0.00000 0.00293 D100 -3.14033 -0.00000 0.00000 0.00000 0.00000 -3.14033 D101 -3.14111 -0.00000 0.00000 0.00000 0.00000 -3.14111 D102 -0.00118 -0.00000 0.00000 -0.00000 -0.00000 -0.00118 D103 0.00158 0.00000 0.00000 0.00000 0.00000 0.00158 D104 3.14145 0.00000 -0.00000 0.00000 0.00000 3.14145 D105 -3.13833 0.00000 0.00000 0.00000 0.00000 -3.13833 D106 0.00154 0.00000 0.00000 0.00000 0.00000 0.00154 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000500 0.000006 NO RMS Displacement 0.000081 0.000004 NO Predicted change in Energy=-1.375426D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.188688 5.322345 7.766509 2 9 0 -0.089286 7.408372 1.301109 3 9 0 3.018566 10.137996 4.854826 4 8 0 2.704407 5.902147 5.079558 5 1 0 1.752151 5.740584 5.041022 6 7 0 4.800995 6.207196 1.524011 7 7 0 4.796656 8.213586 2.572662 8 7 0 4.682254 7.207120 3.467313 9 7 0 1.888501 7.704178 8.784703 10 7 0 -0.105558 9.175538 15.969477 11 6 0 4.868228 7.561643 1.427173 12 6 0 4.674244 6.022967 2.823541 13 6 0 4.422141 7.485001 4.853714 14 6 0 2.921291 7.294569 5.179203 15 6 0 2.066614 8.088669 4.133546 16 6 0 1.309853 7.388150 3.190621 17 6 0 0.633836 8.094615 2.203945 18 6 0 0.634937 9.494877 2.176751 19 6 0 1.423312 10.149889 3.093923 20 6 0 2.147684 9.478407 4.036186 21 6 0 2.567474 7.821881 6.508840 22 6 0 2.206668 7.097813 7.633825 23 6 0 1.755283 5.482452 9.397239 24 6 0 1.645932 6.824787 9.770329 25 6 0 1.277075 7.307639 11.108613 26 6 0 1.213676 6.442991 12.210253 27 6 0 0.857727 6.919411 13.462819 28 6 0 0.561195 8.279317 13.629749 29 6 0 0.627217 9.154030 12.535841 30 6 0 0.983632 8.667298 11.287969 31 6 0 0.193610 8.774333 14.920033 32 1 0 4.980452 8.082989 0.486637 33 1 0 4.574738 5.080759 3.341284 34 1 0 1.289130 6.305345 3.159305 35 1 0 -0.025808 10.008773 1.479604 36 1 0 2.580555 8.898631 6.637609 37 1 0 1.581360 4.606527 10.008030 38 1 0 1.455734 5.390638 12.100934 39 1 0 0.811797 6.248791 14.314569 40 1 0 0.397617 10.205858 12.671881 41 1 0 1.038316 9.333350 10.433543 42 1 0 4.724870 8.511882 5.047472 43 1 0 4.997233 6.802656 5.484825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165338 0.000000 3 F 5.688329 5.453302 0.000000 4 O 2.796756 4.934584 4.253424 0.000000 5 H 2.791732 4.489918 4.579925 0.966632 0.000000 6 N 6.824653 5.040571 5.451841 4.138919 4.677877 7 N 6.491287 5.112499 3.474655 4.000598 4.634387 8 N 5.315387 5.244096 3.644597 2.866037 3.634940 9 N 2.607674 7.746181 4.758618 4.200133 4.229591 10 N 9.348762 14.774443 11.585419 11.713297 11.605220 11 C 7.237512 4.961485 4.669867 4.558066 5.107455 12 C 5.576898 5.189255 4.878611 2.997410 3.679074 13 C 4.260255 5.742809 3.001400 2.346710 3.194828 14 C 3.334745 4.910819 2.863522 1.412731 1.949577 15 C 4.567917 3.624005 2.371961 2.466292 2.536908 16 C 5.096925 2.351225 3.640183 2.778680 2.516760 17 C 6.406649 1.344972 4.109685 4.166932 3.852414 18 C 7.146297 2.375869 3.642441 5.061294 4.852518 19 C 6.761955 3.608054 2.376080 4.860789 4.831284 20 C 5.584787 4.095086 1.365161 3.766723 3.890689 21 C 2.823630 5.860873 2.881603 2.397285 2.674143 22 C 1.780510 6.743230 4.198181 2.863851 2.961636 23 C 1.694921 8.524021 6.625971 4.440648 4.363860 24 C 2.562657 8.664828 6.084706 4.896424 4.853157 25 C 3.992755 9.902739 7.081918 6.353125 6.284666 26 C 4.685441 11.029012 8.426921 7.304903 7.223656 27 C 6.063829 12.208322 9.440660 8.644311 8.550807 28 C 6.765353 12.376471 9.300141 9.129626 9.034920 29 C 6.313995 11.392099 8.104612 8.395572 8.312004 30 C 5.004153 10.122916 6.905739 7.010812 6.941226 31 C 8.189595 13.690178 10.542691 10.554075 10.451198 32 H 8.271132 5.178872 5.210866 5.570581 6.054024 33 H 5.033311 5.597609 5.503465 2.682241 3.360279 34 H 4.796021 2.563122 4.533757 2.419286 2.018465 35 H 8.148115 2.607293 4.547201 6.105581 5.836290 36 H 3.770650 6.150379 2.214993 3.379613 3.634365 37 H 2.430157 9.297950 7.695338 5.218209 5.097689 38 H 4.396490 11.094799 8.802609 7.149863 7.074792 39 H 6.755089 13.096058 10.463387 9.433322 9.334946 40 H 7.149777 11.719960 8.245018 9.026992 8.944465 41 H 4.952231 9.400978 5.974189 6.573749 6.518959 42 H 4.898829 6.199119 2.364917 3.300609 4.064135 43 H 3.909646 6.613853 3.928932 2.496440 3.443184 6 7 8 9 10 6 N 0.000000 7 N 2.263910 0.000000 8 N 2.188691 1.351466 0.000000 9 N 7.965000 6.877958 6.027168 0.000000 10 N 15.542097 14.297961 13.531516 7.600141 0.000000 11 C 1.359567 1.319962 2.079049 7.939291 15.453861 12 C 1.318630 2.208333 1.347859 6.791339 14.338787 13 C 3.586536 2.423694 1.437702 4.681884 12.120980 14 C 4.251599 3.340006 2.457480 3.772805 11.363532 15 C 4.222138 3.147236 2.839467 4.670419 12.082585 16 C 4.044788 3.636071 3.388572 5.632801 12.980650 17 C 4.624919 4.180810 4.332832 6.710662 13.827688 18 C 5.347051 4.372454 4.824951 6.960104 13.816280 19 C 5.423854 3.924339 4.406815 6.211511 13.002564 20 C 4.904274 3.280050 3.450567 5.075773 12.147932 21 C 5.695993 4.540504 3.755145 2.377900 9.923766 22 C 6.697280 5.793820 4.847711 1.339189 8.896427 23 C 8.472859 7.955117 6.834154 2.308466 7.765045 24 C 8.850853 7.978861 7.006671 1.342992 6.857345 25 C 10.271007 9.277427 8.366291 2.435497 5.387830 26 C 11.274760 10.433403 9.436839 3.712193 4.831040 27 C 12.593321 11.652706 10.706070 4.854187 3.507330 28 C 12.993017 11.840719 11.018523 5.056382 2.592701 29 C 12.139384 10.841291 10.122845 4.214730 3.511022 30 C 10.768436 9.523737 8.773516 2.830676 4.833338 31 C 14.396929 13.189390 12.400358 6.454468 1.162669 32 H 2.151034 2.098175 3.120977 8.863495 16.333385 33 H 2.150008 3.233362 2.132804 6.612791 14.076350 34 H 3.875179 4.035872 3.524394 5.827613 13.201653 35 H 6.144265 5.260573 5.828044 7.895581 14.514030 36 H 6.190562 4.680190 4.162827 2.552581 9.714712 37 H 9.214487 8.867564 7.691529 3.344594 7.698077 38 H 11.123346 10.484214 9.394117 4.066589 5.632826 39 H 13.398276 12.554357 11.556894 5.818665 3.485126 40 H 12.635427 11.194414 10.586530 4.857086 3.491258 41 H 10.164170 8.784785 8.144170 2.468945 5.655078 42 H 4.210956 2.493756 2.049664 4.760700 11.960922 43 H 4.010128 3.242166 2.081623 4.622354 11.899453 11 12 13 14 15 11 C 0.000000 12 C 2.086863 0.000000 13 C 3.456307 2.514498 0.000000 14 C 4.235520 3.199838 1.547501 0.000000 15 C 3.930809 3.575328 2.536053 1.566673 0.000000 16 C 3.975159 3.649328 3.530099 2.561239 1.397326 17 C 4.337916 4.582632 4.663063 3.837275 2.403382 18 C 4.713811 5.365491 5.054566 4.368464 2.802885 19 C 4.620014 5.260528 4.380807 3.839946 2.396515 20 C 4.228747 4.449054 3.132918 2.583428 1.395501 21 C 5.584312 4.610422 2.508529 1.473492 2.442142 22 C 6.769164 5.512083 3.575927 2.564092 3.640517 23 C 8.805420 7.212905 5.636129 4.736578 5.881816 24 C 8.974097 7.620463 5.684745 4.788076 5.792037 25 C 10.329143 9.046190 7.003332 6.153172 7.062927 26 C 11.440365 10.013107 8.093126 7.285382 8.286673 27 C 12.702494 11.338591 9.334968 8.545018 9.479657 28 C 12.960265 11.780595 9.620636 8.829015 9.616678 29 C 11.996849 10.977739 8.729386 7.927199 8.591008 30 C 10.655884 9.605188 7.390588 6.554077 7.259024 31 C 14.331083 13.189814 10.994254 10.223194 10.969347 32 H 1.081204 3.130267 4.443046 5.184778 4.668022 33 H 3.147180 1.079683 2.844488 3.318553 3.995734 34 H 4.169953 3.413425 3.752115 2.778939 2.175746 35 H 5.472001 6.307401 6.126851 5.453378 3.886958 36 H 5.845480 5.215371 2.927810 2.194553 2.681512 37 H 9.652323 7.949158 6.551536 5.686700 6.846192 38 H 11.414357 9.840155 8.106054 7.326879 8.433968 39 H 13.574358 12.124900 10.201498 9.433903 10.421753 40 H 12.386351 11.522843 9.204541 8.425245 8.953837 41 H 9.945948 9.060394 6.782415 5.942248 6.503583 42 H 3.745674 3.338132 1.087966 2.179932 2.842657 43 H 4.130041 2.791893 1.092989 2.155208 3.473947 16 17 18 19 20 16 C 0.000000 17 C 1.389108 0.000000 18 C 2.433464 1.400527 0.000000 19 C 2.765760 2.374760 1.375420 0.000000 20 C 2.405435 2.750222 2.397117 1.365087 0.000000 21 C 3.574956 4.727098 5.029971 4.288402 3.005715 22 C 4.542096 5.740297 6.164082 5.526258 4.314361 23 C 6.507856 7.734631 8.336077 7.850285 6.697949 24 C 6.612328 7.738667 8.112577 7.461921 6.338284 25 C 7.918469 8.962488 9.218162 8.505000 7.449122 26 C 9.069527 10.158261 10.503338 9.843399 8.769349 27 C 10.292822 11.322255 11.578341 10.875196 9.852607 28 C 10.503811 11.427527 11.517560 10.735265 9.797511 29 C 9.535065 10.386071 10.364699 9.527608 8.640670 30 C 8.204247 9.108776 9.155368 8.338691 7.389267 31 C 11.863667 12.741848 12.771263 11.969176 11.080263 32 H 4.611684 4.673580 4.871694 4.870653 4.750901 33 H 4.000778 5.089949 6.030141 5.974007 5.070778 34 H 1.083455 2.131574 3.400955 3.847441 3.402111 35 H 3.402828 2.150303 1.089352 2.173911 3.397274 36 H 3.972148 4.908516 4.903080 3.932247 2.700170 37 H 7.368053 8.600483 9.280119 8.863336 7.727798 38 H 9.132634 10.292589 10.770696 10.187137 9.068010 39 H 11.193230 12.251773 12.565626 11.895184 10.856342 40 H 9.933073 10.681330 10.521861 9.632884 8.841218 41 H 7.504496 8.332128 8.268217 7.394929 6.494453 42 H 4.046358 4.999632 5.092629 4.171296 2.932364 43 H 4.382116 5.610041 6.100904 5.449155 4.168708 21 22 23 24 25 21 C 0.000000 22 C 1.385658 0.000000 23 C 3.804659 2.433674 0.000000 24 C 3.532810 2.225672 1.397504 0.000000 25 C 4.804944 3.603099 2.547310 1.469764 0.000000 26 C 6.019985 4.728479 3.021427 2.507158 1.401872 27 C 7.217722 5.985703 4.404475 3.776864 2.422573 28 C 7.412270 6.328873 5.211760 4.264673 2.795133 29 C 6.470237 5.545489 4.960226 3.756489 2.422489 30 C 5.105228 4.160753 3.783325 2.477239 1.402480 31 C 8.791505 7.742864 6.616385 5.694683 4.225163 32 H 6.492886 7.729602 9.826664 9.944296 11.275750 33 H 4.645026 5.301148 6.692180 7.276824 8.727255 34 H 3.892740 4.635861 6.309221 6.640991 8.012255 35 H 6.066369 7.164641 9.292407 9.037068 10.085210 36 H 1.084502 2.091694 4.468435 3.871470 4.921402 37 H 4.853375 3.497766 1.081924 2.231894 2.932554 38 H 6.198259 4.840806 2.721787 2.743114 2.165990 39 H 8.153920 6.877415 5.065331 4.655928 3.408195 40 H 6.955192 6.189880 5.905684 4.626979 3.408361 41 H 4.475060 3.768434 4.051837 2.664946 2.148542 42 H 2.695562 3.876874 6.075884 5.884856 7.076364 43 H 2.826863 3.534484 5.249778 5.440336 6.761774 26 27 28 29 30 26 C 0.000000 27 C 1.386577 0.000000 28 C 2.410974 1.401836 0.000000 29 C 2.792789 2.430215 1.402182 0.000000 30 C 2.418898 2.793015 2.410999 1.386047 0.000000 31 C 3.717337 2.450563 1.430032 2.452866 3.718532 32 H 12.422615 13.664994 13.867580 12.856169 11.531901 33 H 9.581807 10.938112 11.497470 10.803441 9.429162 34 H 9.052309 10.330807 10.679731 9.822045 8.470379 35 H 11.375322 12.406540 12.286644 11.108439 9.951007 36 H 6.241225 7.312246 7.304203 6.218513 4.922349 37 H 2.890947 4.220028 5.258039 5.289612 4.299462 38 H 1.085353 2.132953 3.388502 3.877977 3.408855 39 H 2.151131 1.085043 2.157502 3.411503 3.878016 40 H 3.877914 3.411455 2.157737 1.085157 2.150766 41 H 3.397297 3.877658 3.399171 2.149608 1.084739 42 H 8.241009 9.397277 9.541790 8.560303 7.277693 43 H 7.725028 8.988745 9.391419 8.622229 7.298107 31 32 33 34 35 31 C 0.000000 32 H 15.222178 0.000000 33 H 12.919141 4.162571 0.000000 34 H 12.066929 4.891730 3.511118 0.000000 35 H 13.498782 5.455022 6.994012 4.273856 0.000000 36 H 8.620411 6.652761 5.423899 4.526755 5.884774 37 H 6.589706 10.690956 7.323300 7.062324 10.222588 38 H 4.581448 12.432388 9.303530 8.989837 11.676249 39 H 2.669663 14.558628 11.659203 11.165615 13.400574 40 H 2.673026 13.190493 11.435691 10.319782 11.202017 41 H 4.599415 10.772408 8.993940 7.883290 9.042211 42 H 10.865940 4.588081 3.834869 4.498698 6.126933 43 H 10.769654 5.159594 2.781762 4.405154 7.179967 36 37 38 39 40 36 H 0.000000 37 H 5.547999 0.000000 38 H 6.589321 2.238494 0.000000 39 H 8.311791 4.672851 2.459932 0.000000 40 H 6.548778 6.312674 4.963057 4.304457 0.000000 41 H 4.120267 4.776904 4.301094 4.962678 2.486346 42 H 2.697443 7.052701 8.377394 10.310810 8.928957 43 H 3.400347 6.078698 7.636027 9.787187 9.186513 41 42 43 41 H 0.000000 42 H 6.578393 0.000000 43 H 6.824021 1.785192 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3404875 0.0578823 0.0550415 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2816.3926677969 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2816.3477461475 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 : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.99D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-15847.chk" B after Tr= -0.000109 0.000062 -0.000033 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= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2298. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3294 220. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1116. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 1943 768. Error on total polarization charges = 0.00602 SCF Done: E(RAPFD) = -1753.57757939 A.U. after 6 cycles NFock= 6 Conv=0.32D-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 -0.000000013 0.000001237 -0.000000870 2 9 -0.000001316 -0.000000990 -0.000000409 3 9 -0.000001722 -0.000000374 -0.000001198 4 8 0.000001147 0.000001701 0.000000557 5 1 -0.000000763 -0.000000264 0.000000224 6 7 0.000002805 0.000000845 -0.000000194 7 7 -0.000000835 0.000000727 0.000000126 8 7 0.000002518 0.000000927 -0.000000041 9 7 -0.000000013 0.000000108 0.000000808 10 7 0.000000746 -0.000000795 -0.000000097 11 6 -0.000002842 -0.000000001 -0.000000349 12 6 -0.000003835 0.000000911 -0.000000480 13 6 0.000000523 0.000001550 -0.000000591 14 6 -0.000002066 -0.000002746 0.000000541 15 6 -0.000000986 0.000001645 -0.000002135 16 6 0.000000055 -0.000001088 0.000000699 17 6 -0.000000061 0.000001761 0.000001252 18 6 -0.000001249 -0.000001715 -0.000000206 19 6 -0.000001762 0.000000381 -0.000000319 20 6 0.000001122 -0.000000221 0.000002123 21 6 0.000000710 0.000000031 0.000001077 22 6 0.000001213 -0.000001445 -0.000000543 23 6 0.000001064 -0.000000705 0.000000352 24 6 0.000000641 0.000000193 -0.000000912 25 6 0.000000445 0.000000076 0.000000056 26 6 0.000000906 -0.000000201 0.000000758 27 6 0.000001004 -0.000000502 -0.000000268 28 6 0.000000670 -0.000000484 -0.000000166 29 6 0.000000392 -0.000000704 0.000000259 30 6 -0.000000069 -0.000000155 0.000000158 31 6 0.000000603 -0.000000294 0.000000804 32 1 -0.000000731 0.000000679 -0.000000310 33 1 0.000000373 0.000000434 -0.000000590 34 1 -0.000000046 -0.000000089 -0.000000261 35 1 -0.000000941 -0.000000169 0.000000075 36 1 -0.000000527 -0.000000050 -0.000000086 37 1 0.000000971 -0.000000128 0.000000150 38 1 0.000001277 -0.000000351 -0.000000084 39 1 0.000001171 -0.000000471 0.000000226 40 1 0.000000018 -0.000000389 0.000000226 41 1 0.000000026 -0.000000291 0.000000182 42 1 -0.000000630 0.000000886 -0.000000114 43 1 0.000000006 0.000000530 -0.000000430 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003835 RMS 0.000000983 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001535 RMS 0.000000422 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= -1.87D-10 DEPred=-1.38D-10 R= 1.36D+00 Trust test= 1.36D+00 RLast= 2.84D-04 DXMaxT set to 1.26D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 0 1 -1 0 ITU= 0 Eigenvalues --- 0.00055 0.00259 0.00565 0.00640 0.01021 Eigenvalues --- 0.01339 0.01479 0.01565 0.01648 0.01795 Eigenvalues --- 0.01826 0.01851 0.02019 0.02047 0.02062 Eigenvalues --- 0.02089 0.02124 0.02129 0.02165 0.02167 Eigenvalues --- 0.02181 0.02195 0.02199 0.02201 0.02215 Eigenvalues --- 0.02278 0.02316 0.02417 0.02482 0.02489 Eigenvalues --- 0.02584 0.03527 0.04617 0.05273 0.05438 Eigenvalues --- 0.05637 0.06173 0.06473 0.07012 0.07930 Eigenvalues --- 0.08213 0.08292 0.09454 0.12748 0.14081 Eigenvalues --- 0.15659 0.15742 0.15922 0.15963 0.15994 Eigenvalues --- 0.16002 0.16005 0.16023 0.16090 0.16173 Eigenvalues --- 0.16307 0.16985 0.20234 0.22021 0.22347 Eigenvalues --- 0.22948 0.23031 0.23595 0.23707 0.23954 Eigenvalues --- 0.24176 0.24591 0.24923 0.24949 0.24960 Eigenvalues --- 0.25038 0.25214 0.25898 0.26281 0.27025 Eigenvalues --- 0.28191 0.29438 0.33106 0.34200 0.34494 Eigenvalues --- 0.34728 0.34902 0.35191 0.35272 0.35308 Eigenvalues --- 0.35341 0.35410 0.35412 0.35574 0.35797 Eigenvalues --- 0.35929 0.36206 0.36654 0.38368 0.40771 Eigenvalues --- 0.40989 0.41494 0.42113 0.42313 0.42607 Eigenvalues --- 0.43352 0.43916 0.44754 0.45415 0.45785 Eigenvalues --- 0.46225 0.46495 0.47179 0.47704 0.48616 Eigenvalues --- 0.49585 0.51306 0.51965 0.52336 0.53732 Eigenvalues --- 0.54166 0.54407 0.55898 0.56125 0.59365 Eigenvalues --- 0.62901 0.70203 1.26323 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-1.49049051D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 5.50127766D-04 Quartic linear search produced a step of 0.04075. Iteration 1 RMS(Cart)= 0.00024218 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36468 -0.00000 -0.00000 0.00000 0.00000 3.36468 R2 3.20294 0.00000 -0.00000 -0.00000 -0.00000 3.20293 R3 2.54163 0.00000 0.00000 0.00000 0.00000 2.54163 R4 2.57978 -0.00000 -0.00000 -0.00001 -0.00001 2.57977 R5 1.82667 0.00000 0.00000 0.00000 0.00000 1.82667 R6 2.66967 -0.00000 -0.00000 0.00000 0.00000 2.66968 R7 2.56921 -0.00000 -0.00000 0.00000 0.00000 2.56921 R8 2.49185 -0.00000 0.00000 0.00000 0.00000 2.49185 R9 2.55390 -0.00000 -0.00000 -0.00000 -0.00000 2.55390 R10 2.49437 0.00000 0.00000 0.00000 0.00000 2.49437 R11 2.54708 0.00000 -0.00000 -0.00000 -0.00000 2.54708 R12 2.71686 -0.00000 0.00000 0.00000 0.00000 2.71686 R13 2.53070 0.00000 0.00000 0.00000 0.00000 2.53070 R14 2.53789 -0.00000 0.00000 0.00000 0.00000 2.53789 R15 2.19713 -0.00000 -0.00000 -0.00000 -0.00000 2.19713 R16 2.04318 -0.00000 0.00000 0.00000 0.00000 2.04318 R17 2.04030 -0.00000 0.00000 0.00000 0.00000 2.04031 R18 2.92435 0.00000 0.00000 -0.00000 -0.00000 2.92435 R19 2.05596 0.00000 0.00000 0.00000 0.00000 2.05596 R20 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R21 2.96058 0.00000 -0.00000 -0.00001 -0.00001 2.96057 R22 2.78450 -0.00000 -0.00000 -0.00000 -0.00000 2.78449 R23 2.64056 -0.00000 -0.00000 0.00000 -0.00000 2.64056 R24 2.63712 -0.00000 0.00000 0.00000 0.00000 2.63712 R25 2.62503 0.00000 -0.00000 -0.00000 -0.00000 2.62503 R26 2.04743 -0.00000 0.00000 0.00000 0.00000 2.04743 R27 2.64661 -0.00000 -0.00000 -0.00000 -0.00000 2.64661 R28 2.59917 0.00000 -0.00000 -0.00000 -0.00000 2.59916 R29 2.05858 0.00000 0.00000 0.00000 0.00000 2.05858 R30 2.57964 0.00000 0.00000 0.00000 0.00000 2.57964 R31 2.61851 -0.00000 -0.00000 -0.00000 -0.00000 2.61851 R32 2.04941 -0.00000 0.00000 0.00000 0.00000 2.04941 R33 2.64090 0.00000 -0.00000 -0.00000 -0.00000 2.64090 R34 2.04454 0.00000 0.00000 0.00000 0.00000 2.04454 R35 2.77745 0.00000 -0.00000 -0.00001 -0.00001 2.77745 R36 2.64915 0.00000 -0.00000 -0.00000 -0.00000 2.64915 R37 2.65030 0.00000 -0.00000 -0.00000 -0.00000 2.65030 R38 2.62025 -0.00000 0.00000 0.00000 0.00000 2.62025 R39 2.05102 0.00000 0.00000 0.00000 0.00000 2.05102 R40 2.64909 0.00000 -0.00000 -0.00000 -0.00000 2.64908 R41 2.05043 0.00000 0.00000 0.00000 0.00000 2.05043 R42 2.64974 -0.00000 -0.00000 -0.00000 -0.00000 2.64974 R43 2.70237 0.00000 0.00000 0.00000 0.00000 2.70237 R44 2.61925 -0.00000 0.00000 0.00000 0.00000 2.61925 R45 2.05065 0.00000 0.00000 -0.00000 -0.00000 2.05065 R46 2.04986 -0.00000 0.00000 0.00000 0.00000 2.04986 A1 1.55088 -0.00000 0.00000 0.00000 0.00000 1.55088 A2 1.89525 0.00000 -0.00000 -0.00000 -0.00000 1.89524 A3 1.78660 -0.00000 -0.00000 -0.00000 -0.00000 1.78660 A4 1.78365 -0.00000 -0.00000 -0.00000 -0.00000 1.78365 A5 1.91622 0.00000 0.00000 0.00000 0.00000 1.91622 A6 2.10568 -0.00000 0.00000 0.00000 0.00000 2.10568 A7 2.25147 -0.00000 -0.00000 -0.00000 -0.00000 2.25147 A8 1.95749 -0.00000 -0.00000 -0.00001 -0.00001 1.95749 A9 2.01258 0.00000 0.00000 0.00000 0.00000 2.01258 A10 2.15013 -0.00000 -0.00000 -0.00000 -0.00000 2.15013 A11 2.12044 -0.00000 0.00000 0.00000 0.00000 2.12044 A12 1.92559 -0.00000 -0.00000 -0.00000 -0.00000 1.92558 A13 2.21851 -0.00000 0.00000 0.00000 0.00000 2.21852 A14 2.13909 0.00000 -0.00000 -0.00000 -0.00000 2.13908 A15 1.93319 -0.00000 0.00000 -0.00000 -0.00000 1.93318 A16 1.87950 0.00000 -0.00000 -0.00001 -0.00001 1.87950 A17 1.91873 -0.00000 -0.00000 0.00000 0.00000 1.91873 A18 1.92682 -0.00000 0.00000 0.00000 0.00000 1.92683 A19 1.88812 0.00000 0.00000 0.00000 0.00000 1.88813 A20 1.91771 0.00000 -0.00000 -0.00000 -0.00000 1.91771 A21 1.82900 0.00000 -0.00000 -0.00000 -0.00000 1.82900 A22 1.94847 0.00000 -0.00000 0.00000 0.00000 1.94847 A23 1.96006 -0.00000 0.00000 -0.00000 -0.00000 1.96006 A24 1.90322 -0.00000 0.00000 0.00000 0.00000 1.90322 A25 1.95912 -0.00000 -0.00000 0.00000 0.00000 1.95913 A26 1.86491 0.00000 0.00000 0.00000 0.00000 1.86491 A27 2.08488 -0.00000 0.00000 0.00001 0.00001 2.08489 A28 2.11724 -0.00000 -0.00000 -0.00001 -0.00001 2.11723 A29 2.07561 0.00000 -0.00000 -0.00000 -0.00000 2.07560 A30 2.08049 -0.00000 0.00000 0.00000 0.00000 2.08049 A31 2.13045 0.00000 0.00000 -0.00000 -0.00000 2.13045 A32 2.06966 -0.00000 -0.00000 -0.00000 -0.00000 2.06966 A33 2.07026 -0.00000 -0.00000 -0.00000 -0.00000 2.07026 A34 2.09153 -0.00000 -0.00000 -0.00000 -0.00000 2.09153 A35 2.11986 0.00000 0.00000 0.00000 0.00000 2.11986 A36 2.05290 -0.00000 -0.00000 -0.00000 -0.00000 2.05289 A37 2.07557 0.00000 -0.00000 -0.00000 -0.00000 2.07556 A38 2.15287 -0.00000 0.00000 0.00000 0.00000 2.15287 A39 2.12962 -0.00000 0.00000 0.00000 0.00000 2.12962 A40 2.06734 0.00000 0.00000 -0.00000 -0.00000 2.06734 A41 2.11154 -0.00000 0.00000 0.00000 0.00000 2.11154 A42 2.10272 -0.00000 -0.00000 -0.00000 -0.00000 2.10272 A43 2.22451 -0.00000 0.00000 0.00000 0.00000 2.22452 A44 2.04829 0.00000 -0.00000 -0.00000 -0.00000 2.04829 A45 2.01037 0.00000 -0.00000 0.00000 0.00000 2.01037 A46 1.96607 0.00000 0.00000 0.00000 0.00000 1.96607 A47 2.19468 -0.00000 -0.00000 -0.00000 -0.00000 2.19468 A48 2.12114 0.00000 0.00000 0.00000 0.00000 2.12114 A49 1.94722 -0.00000 -0.00000 -0.00000 -0.00000 1.94722 A50 2.10341 0.00000 0.00000 0.00001 0.00001 2.10342 A51 2.23235 0.00000 -0.00000 -0.00001 -0.00001 2.23234 A52 2.00302 0.00000 0.00000 0.00000 0.00000 2.00302 A53 2.09262 -0.00000 0.00000 0.00000 0.00000 2.09262 A54 2.18741 -0.00000 -0.00000 -0.00001 -0.00001 2.18740 A55 2.12264 -0.00000 -0.00000 -0.00001 -0.00001 2.12263 A56 2.07996 0.00000 0.00000 0.00000 0.00000 2.07996 A57 2.08058 0.00000 0.00000 0.00001 0.00001 2.08059 A58 2.10548 -0.00000 -0.00000 -0.00000 -0.00000 2.10548 A59 2.10458 -0.00000 -0.00000 -0.00001 -0.00001 2.10457 A60 2.07303 0.00000 0.00000 0.00001 0.00001 2.07304 A61 2.08885 -0.00000 -0.00000 -0.00000 -0.00000 2.08885 A62 2.10323 0.00000 0.00000 0.00000 0.00000 2.10323 A63 2.09110 0.00000 0.00000 0.00000 0.00000 2.09110 A64 2.09706 0.00000 0.00000 0.00000 0.00000 2.09706 A65 2.09165 0.00000 -0.00000 -0.00000 -0.00000 2.09165 A66 2.09448 -0.00000 -0.00000 -0.00000 -0.00000 2.09447 A67 2.08911 0.00000 -0.00000 -0.00000 -0.00000 2.08911 A68 2.09082 0.00000 -0.00000 -0.00000 -0.00000 2.09082 A69 2.10326 -0.00000 0.00000 0.00000 0.00000 2.10326 A70 2.10526 -0.00000 -0.00000 -0.00000 -0.00000 2.10526 A71 2.07601 0.00000 0.00000 0.00000 0.00000 2.07601 A72 2.10191 0.00000 0.00000 0.00000 0.00000 2.10191 A73 3.14049 0.00000 0.00000 0.00000 0.00000 3.14049 A74 3.14111 -0.00000 0.00000 0.00000 0.00000 3.14111 D1 -0.00589 -0.00000 0.00000 -0.00001 -0.00001 -0.00590 D2 3.08149 -0.00000 0.00000 -0.00001 -0.00001 3.08149 D3 -0.00180 0.00000 -0.00000 0.00000 0.00000 -0.00180 D4 3.12019 0.00000 -0.00000 -0.00003 -0.00003 3.12016 D5 -2.88418 -0.00000 -0.00000 -0.00004 -0.00004 -2.88421 D6 -0.82649 -0.00000 -0.00000 -0.00003 -0.00003 -0.82652 D7 1.26770 0.00000 -0.00000 -0.00003 -0.00003 1.26766 D8 0.00421 0.00000 -0.00000 0.00002 0.00002 0.00424 D9 3.13745 0.00000 -0.00000 0.00001 0.00001 3.13746 D10 -0.01246 -0.00000 0.00000 -0.00003 -0.00003 -0.01249 D11 3.12824 -0.00000 0.00000 -0.00001 -0.00001 3.12822 D12 -0.01309 -0.00000 0.00000 -0.00001 -0.00001 -0.01310 D13 -3.01750 0.00000 0.00000 -0.00003 -0.00003 -3.01752 D14 0.00549 -0.00000 0.00000 -0.00001 -0.00001 0.00548 D15 -3.12791 0.00000 -0.00000 0.00001 0.00001 -3.12790 D16 0.01696 0.00000 -0.00000 0.00003 0.00002 0.01699 D17 -3.12378 -0.00000 -0.00000 0.00001 0.00001 -3.12377 D18 3.00658 0.00000 -0.00000 0.00004 0.00004 3.00662 D19 -0.13416 -0.00000 0.00000 0.00003 0.00003 -0.13413 D20 1.73597 -0.00000 0.00000 0.00002 0.00002 1.73599 D21 -0.37253 -0.00000 0.00000 0.00002 0.00002 -0.37251 D22 -2.46148 -0.00000 0.00000 0.00002 0.00002 -2.46146 D23 -1.23928 0.00000 -0.00000 -0.00000 -0.00000 -1.23928 D24 2.93540 0.00000 -0.00000 0.00000 0.00000 2.93540 D25 0.84645 0.00000 -0.00000 0.00000 0.00000 0.84645 D26 0.01221 0.00000 -0.00000 0.00001 0.00001 0.01222 D27 -3.07776 0.00000 -0.00000 0.00001 0.00001 -3.07775 D28 -0.01393 -0.00000 -0.00000 -0.00001 -0.00001 -0.01394 D29 -3.13884 -0.00000 0.00000 0.00002 0.00002 -3.13882 D30 1.20749 0.00000 0.00000 0.00001 0.00001 1.20750 D31 -0.88075 0.00000 0.00000 0.00001 0.00001 -0.88074 D32 -2.94377 -0.00000 0.00000 0.00000 0.00000 -2.94377 D33 -2.99549 0.00000 0.00000 0.00000 0.00000 -2.99549 D34 1.19945 0.00000 0.00000 0.00000 0.00000 1.19945 D35 -0.86357 -0.00000 0.00000 -0.00000 -0.00000 -0.86357 D36 -0.89653 0.00000 0.00000 0.00000 0.00000 -0.89653 D37 -2.98478 0.00000 0.00000 0.00000 0.00000 -2.98477 D38 1.23539 -0.00000 0.00000 0.00000 0.00000 1.23539 D39 -0.08882 -0.00000 0.00000 0.00001 0.00001 -0.08881 D40 -3.11702 -0.00000 -0.00000 0.00000 0.00000 -3.11702 D41 1.92379 0.00000 0.00000 0.00001 0.00001 1.92379 D42 -1.10442 0.00000 -0.00000 0.00000 0.00000 -1.10441 D43 -2.23810 -0.00000 0.00000 0.00001 0.00001 -2.23809 D44 1.01688 -0.00000 -0.00000 0.00001 0.00001 1.01689 D45 0.12693 -0.00000 0.00000 0.00003 0.00003 0.12696 D46 -3.00817 -0.00000 0.00000 0.00001 0.00001 -3.00815 D47 -1.92863 -0.00000 0.00000 0.00003 0.00003 -1.92860 D48 1.21945 -0.00000 0.00000 0.00002 0.00002 1.21947 D49 2.26900 0.00000 0.00000 0.00003 0.00003 2.26903 D50 -0.86610 0.00000 0.00000 0.00001 0.00001 -0.86609 D51 -3.05816 0.00000 -0.00000 -0.00001 -0.00001 -3.05818 D52 0.00510 -0.00000 -0.00000 0.00000 0.00000 0.00510 D53 -0.02724 -0.00000 -0.00000 -0.00001 -0.00001 -0.02725 D54 3.03602 -0.00000 0.00000 0.00000 0.00000 3.03602 D55 0.02782 0.00000 0.00000 0.00002 0.00002 0.02783 D56 3.10954 -0.00000 0.00000 0.00002 0.00002 3.10956 D57 -3.00097 0.00000 -0.00000 0.00001 0.00001 -3.00096 D58 0.08075 -0.00000 0.00000 0.00001 0.00001 0.08077 D59 3.13975 0.00000 -0.00000 -0.00000 -0.00000 3.13975 D60 -0.06133 0.00000 -0.00000 -0.00000 -0.00000 -0.06133 D61 0.07375 0.00000 -0.00000 -0.00002 -0.00002 0.07373 D62 -3.12733 0.00000 -0.00000 -0.00001 -0.00001 -3.12734 D63 -3.10651 -0.00000 0.00000 0.00001 0.00001 -3.10649 D64 0.09829 -0.00000 0.00000 0.00002 0.00002 0.09831 D65 0.09529 -0.00000 0.00000 0.00001 0.00001 0.09530 D66 -2.98310 -0.00000 0.00000 0.00001 0.00001 -2.98309 D67 -0.04114 0.00000 0.00000 -0.00001 -0.00001 -0.04114 D68 3.03422 0.00000 -0.00000 -0.00001 -0.00001 3.03421 D69 3.03389 -0.00000 0.00000 -0.00000 -0.00000 3.03388 D70 -0.04631 -0.00000 -0.00000 -0.00000 -0.00000 -0.04631 D71 0.07535 -0.00000 -0.00000 -0.00002 -0.00002 0.07533 D72 -3.12495 -0.00000 -0.00000 -0.00002 -0.00002 -3.12496 D73 -3.07261 -0.00000 0.00000 -0.00001 -0.00001 -3.07262 D74 0.01028 -0.00000 -0.00000 -0.00000 -0.00000 0.01027 D75 0.00932 -0.00000 0.00000 -0.00000 -0.00000 0.00932 D76 3.13318 -0.00000 -0.00000 -0.00002 -0.00002 3.13316 D77 -3.11087 0.00000 0.00000 0.00004 0.00004 -3.11083 D78 0.01299 0.00000 0.00000 0.00002 0.00002 0.01301 D79 -2.97044 0.00000 0.00001 0.00038 0.00038 -2.97006 D80 0.16921 0.00000 0.00001 0.00038 0.00038 0.16959 D81 0.18973 0.00000 0.00001 0.00040 0.00041 0.19014 D82 -2.95381 0.00000 0.00001 0.00040 0.00041 -2.95340 D83 -3.13671 0.00000 0.00000 0.00001 0.00001 -3.13670 D84 0.01971 0.00000 0.00000 0.00004 0.00004 0.01975 D85 0.00683 0.00000 0.00000 0.00001 0.00001 0.00685 D86 -3.11994 0.00000 0.00000 0.00004 0.00004 -3.11990 D87 3.13707 -0.00000 -0.00000 -0.00001 -0.00001 3.13706 D88 -0.00282 -0.00000 -0.00000 -0.00001 -0.00001 -0.00283 D89 -0.00642 -0.00000 -0.00000 -0.00001 -0.00001 -0.00643 D90 3.13687 -0.00000 -0.00000 -0.00001 -0.00001 3.13686 D91 -0.00240 -0.00000 -0.00000 -0.00000 -0.00000 -0.00241 D92 -3.13884 0.00000 0.00000 0.00001 0.00001 -3.13883 D93 3.12463 -0.00000 -0.00000 -0.00003 -0.00003 3.12460 D94 -0.01180 -0.00000 -0.00000 -0.00002 -0.00002 -0.01183 D95 -0.00252 -0.00000 -0.00000 -0.00001 -0.00001 -0.00253 D96 3.14151 0.00000 -0.00000 -0.00000 -0.00000 3.14151 D97 3.13395 -0.00000 -0.00000 -0.00002 -0.00002 3.13394 D98 -0.00520 -0.00000 -0.00000 -0.00001 -0.00001 -0.00521 D99 0.00293 0.00000 0.00000 0.00001 0.00001 0.00293 D100 -3.14033 -0.00000 0.00000 0.00000 0.00000 -3.14033 D101 -3.14111 -0.00000 0.00000 0.00000 0.00000 -3.14111 D102 -0.00118 -0.00000 -0.00000 0.00000 0.00000 -0.00118 D103 0.00158 -0.00000 0.00000 0.00000 0.00000 0.00159 D104 3.14145 0.00000 0.00000 0.00000 0.00000 3.14145 D105 -3.13833 0.00000 0.00000 0.00001 0.00001 -3.13832 D106 0.00154 0.00000 0.00000 0.00000 0.00000 0.00154 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.001497 0.000006 NO RMS Displacement 0.000242 0.000004 NO Predicted change in Energy=-3.222180D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.188575 5.322352 7.766490 2 9 0 -0.089298 7.408576 1.301093 3 9 0 3.018736 10.137963 4.854828 4 8 0 2.704304 5.902140 5.079538 5 1 0 1.752038 5.740632 5.041024 6 7 0 4.800973 6.207105 1.524011 7 7 0 4.796724 8.213483 2.572685 8 7 0 4.682233 7.207014 3.467319 9 7 0 1.888511 7.704196 8.784703 10 7 0 -0.105591 9.175492 15.969484 11 6 0 4.868287 7.561549 1.427189 12 6 0 4.674151 6.022871 2.823535 13 6 0 4.422130 7.484894 4.853723 14 6 0 2.921266 7.294552 5.179195 15 6 0 2.066647 8.088704 4.133539 16 6 0 1.309842 7.388245 3.190604 17 6 0 0.633864 8.094765 2.203941 18 6 0 0.635044 9.495026 2.176769 19 6 0 1.423467 10.149977 3.093942 20 6 0 2.147806 9.478440 4.036191 21 6 0 2.567468 7.821873 6.508832 22 6 0 2.206639 7.097820 7.633819 23 6 0 1.755206 5.482468 9.397228 24 6 0 1.645920 6.824806 9.770326 25 6 0 1.277078 7.307654 11.108612 26 6 0 1.214103 6.443074 12.210327 27 6 0 0.858147 6.919478 13.462898 28 6 0 0.561185 8.279299 13.629751 29 6 0 0.626795 9.153948 12.535767 30 6 0 0.983221 8.667232 11.287890 31 6 0 0.193586 8.774299 14.920038 32 1 0 4.980577 8.082898 0.486662 33 1 0 4.574559 5.080665 3.341267 34 1 0 1.289046 6.305442 3.159278 35 1 0 -0.025684 10.008969 1.479638 36 1 0 2.580597 8.898623 6.637601 37 1 0 1.581218 4.606553 10.008016 38 1 0 1.456527 5.390798 12.101058 39 1 0 0.812549 6.248916 14.314711 40 1 0 0.396865 10.205712 12.671751 41 1 0 1.037589 9.333234 10.433405 42 1 0 4.724923 8.511755 5.047489 43 1 0 4.997177 6.802509 5.484831 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165361 0.000000 3 F 5.688326 5.453298 0.000000 4 O 2.796755 4.934594 4.253417 0.000000 5 H 2.791718 4.489949 4.579925 0.966633 0.000000 6 N 6.824658 5.040632 5.451821 4.138937 4.677925 7 N 6.491278 5.112537 3.474628 4.000605 4.634415 8 N 5.315369 5.244108 3.644567 2.866033 3.634950 9 N 2.607676 7.746195 4.758628 4.200138 4.229579 10 N 9.348743 14.774436 11.585480 11.713294 11.605184 11 C 7.237513 4.961546 4.669845 4.558082 5.107499 12 C 5.576883 5.189264 4.878579 2.997403 3.679084 13 C 4.260231 5.742820 3.001381 2.346706 3.194828 14 C 3.334742 4.910822 2.863512 1.412733 1.949578 15 C 4.567921 3.624006 2.371960 2.466289 2.536917 16 C 5.096942 2.351225 3.640179 2.778688 2.516787 17 C 6.406664 1.344973 4.109681 4.166939 3.852439 18 C 7.146303 2.375869 3.642438 5.061298 4.852536 19 C 6.761957 3.608052 2.376079 4.860788 4.831295 20 C 5.584788 4.095087 1.365158 3.766721 3.890698 21 C 2.823627 5.860867 2.881604 2.397285 2.674126 22 C 1.780510 6.743242 4.198185 2.863855 2.961622 23 C 1.694920 8.524054 6.625974 4.440648 4.363848 24 C 2.562655 8.664853 6.084715 4.896425 4.853142 25 C 3.992747 9.902757 7.081937 6.353123 6.284646 26 C 4.685435 11.029163 8.426878 7.304893 7.223691 27 C 6.063821 12.208456 9.440639 8.644304 8.550830 28 C 6.765336 12.376474 9.300186 9.129621 9.034887 29 C 6.313976 11.391972 8.104721 8.395573 8.311924 30 C 5.004134 10.122778 6.905843 7.010812 6.941139 31 C 8.189577 13.690175 10.542747 10.554072 10.451164 32 H 8.271141 5.178960 5.210852 5.570604 6.054079 33 H 5.033282 5.597592 5.503427 2.682212 3.360261 34 H 4.796042 2.563121 4.533755 2.419300 2.018499 35 H 8.148118 2.607292 4.547201 6.105584 5.836305 36 H 3.770648 6.150357 2.214996 3.379611 3.634347 37 H 2.430163 9.297982 7.695343 5.218215 5.097679 38 H 4.396483 11.095056 8.802495 7.149836 7.074871 39 H 6.755085 13.096275 10.463333 9.433314 9.335002 40 H 7.149756 11.719736 8.245186 9.026998 8.944352 41 H 4.952210 9.400708 5.974366 6.573753 6.518819 42 H 4.898808 6.199130 2.364898 3.300608 4.064137 43 H 3.909614 6.613865 3.928916 2.496436 3.443179 6 7 8 9 10 6 N 0.000000 7 N 2.263910 0.000000 8 N 2.188690 1.351466 0.000000 9 N 7.965008 6.877953 6.027159 0.000000 10 N 15.542117 14.297986 13.531530 7.600148 0.000000 11 C 1.359568 1.319962 2.079048 7.939295 15.453887 12 C 1.318632 2.208333 1.347857 6.791330 14.338791 13 C 3.586538 2.423695 1.437702 4.681871 12.120995 14 C 4.251612 3.340010 2.457475 3.772808 11.363545 15 C 4.222155 3.147246 2.839458 4.670428 12.082604 16 C 4.044826 3.636095 3.388574 5.632816 12.980658 17 C 4.624971 4.180846 4.332842 6.710671 13.827687 18 C 5.347100 4.372492 4.824962 6.960103 13.816282 19 C 5.423879 3.924357 4.406813 6.211511 13.002586 20 C 4.904282 3.280051 3.450553 5.075779 12.147965 21 C 5.696003 4.540506 3.755140 2.377902 9.923784 22 C 6.697290 5.793817 4.847701 1.339190 8.896429 23 C 8.472859 7.955103 6.834132 2.308469 7.765020 24 C 8.850855 7.978849 7.006652 1.342993 6.857338 25 C 10.271009 9.277418 8.366276 2.435498 5.387826 26 C 11.274692 10.433296 9.436722 3.712163 4.831042 27 C 12.593268 11.652622 10.705976 4.854168 3.507330 28 C 12.993026 11.840728 11.018523 5.056385 2.592702 29 C 12.139458 10.841393 10.122939 4.214759 3.511021 30 C 10.768509 9.523838 8.773612 2.830713 4.833339 31 C 14.396946 13.189410 12.400368 6.454474 1.162669 32 H 2.151034 2.098176 3.120977 8.863507 16.333421 33 H 2.150012 3.233361 2.132801 6.612772 14.076338 34 H 3.875229 4.035904 3.524406 5.827630 13.201651 35 H 6.144326 5.260621 5.828062 7.895574 14.514017 36 H 6.190569 4.680190 4.162824 2.552584 9.714747 37 H 9.214496 8.867558 7.691516 3.344595 7.698028 38 H 11.123202 10.484006 9.393896 4.066526 5.632835 39 H 13.398183 12.554217 11.556744 5.818636 3.485126 40 H 12.635551 11.194591 10.586697 4.857133 3.491255 41 H 10.164302 8.784979 8.144360 2.469019 5.655079 42 H 4.210950 2.493748 2.049661 4.760688 11.960953 43 H 4.010125 3.242164 2.081627 4.622337 11.899464 11 12 13 14 15 11 C 0.000000 12 C 2.086864 0.000000 13 C 3.456308 2.514496 0.000000 14 C 4.235531 3.199830 1.547499 0.000000 15 C 3.930828 3.575312 2.536051 1.566668 0.000000 16 C 3.975197 3.649324 3.530105 2.561241 1.397326 17 C 4.337972 4.582637 4.663073 3.837275 2.403383 18 C 4.713868 5.365497 5.054576 4.368462 2.802888 19 C 4.620044 5.260521 4.380808 3.839940 2.396516 20 C 4.228756 4.449036 3.132911 2.583421 1.395504 21 C 5.584319 4.610416 2.508527 1.473491 2.442138 22 C 6.769170 5.512074 3.575913 2.564093 3.640523 23 C 8.805417 7.212885 5.636101 4.736576 5.881826 24 C 8.974094 7.620445 5.684720 4.788074 5.792047 25 C 10.329143 9.046175 7.003313 6.153171 7.062938 26 C 11.440284 10.013010 8.092988 7.285345 8.286702 27 C 12.702432 11.338512 9.334858 8.544992 9.479689 28 C 12.960278 11.780588 9.620636 8.829021 9.616693 29 C 11.996937 10.977805 8.729497 7.927239 8.591004 30 C 10.655970 9.605255 7.390705 6.554116 7.259011 31 C 14.331105 13.189815 10.994264 10.223205 10.969365 32 H 1.081205 3.130269 4.443050 5.184796 4.668054 33 H 3.147182 1.079683 2.844482 3.318531 3.995700 34 H 4.170000 3.413431 3.752128 2.778947 2.175746 35 H 5.472071 6.307415 6.126863 5.453374 3.886959 36 H 5.845484 5.215364 2.927814 2.194550 2.681499 37 H 9.652327 7.949149 6.551517 5.686703 6.846203 38 H 11.414191 9.839973 8.105795 7.326796 8.433997 39 H 13.574249 12.124776 10.201324 9.433860 10.421797 40 H 12.386500 11.522964 9.204736 8.425311 8.953824 41 H 9.946106 9.060530 6.782649 5.942322 6.503547 42 H 3.745666 3.338128 1.087967 2.179933 2.842659 43 H 4.130038 2.791895 1.092990 2.155209 3.473946 16 17 18 19 20 16 C 0.000000 17 C 1.389108 0.000000 18 C 2.433463 1.400526 0.000000 19 C 2.765758 2.374757 1.375419 0.000000 20 C 2.405435 2.750222 2.397118 1.365087 0.000000 21 C 3.574953 4.727090 5.029958 4.288389 3.005708 22 C 4.542108 5.740304 6.164081 5.526256 4.314364 23 C 6.507881 7.734654 8.336091 7.850293 6.697958 24 C 6.612348 7.738684 8.112586 7.461927 6.338293 25 C 7.918486 8.962501 9.218168 8.505009 7.449135 26 C 9.069615 10.158371 10.503428 9.843447 8.769364 27 C 10.292900 11.322355 11.578426 10.875246 9.852630 28 C 10.503820 11.427531 11.517562 10.735280 9.797535 29 C 9.535005 10.385978 10.364615 9.527583 8.640692 30 C 8.204177 9.108672 9.155272 8.338654 7.389280 31 C 11.863675 12.741850 12.771266 11.969196 11.080294 32 H 4.611739 4.673660 4.871778 4.870704 4.750925 33 H 4.000750 5.089930 6.030126 5.973983 5.070748 34 H 1.083456 2.131573 3.400954 3.847439 3.402111 35 H 3.402826 2.150301 1.089353 2.173912 3.397275 36 H 3.972133 4.908492 4.903049 3.932220 2.700153 37 H 7.368077 8.600505 9.280132 8.863344 7.727807 38 H 9.132771 10.292771 10.770842 10.187199 9.068008 39 H 11.193352 12.251932 12.565762 11.895258 10.856367 40 H 9.932965 10.681166 10.521714 9.632832 8.841245 41 H 7.504349 8.331918 8.268026 7.394842 6.494459 42 H 4.046365 4.999641 5.092638 4.171298 2.932360 43 H 4.382123 5.610051 6.100913 5.449156 4.168703 21 22 23 24 25 21 C 0.000000 22 C 1.385657 0.000000 23 C 3.804657 2.433673 0.000000 24 C 3.532809 2.225670 1.397503 0.000000 25 C 4.804946 3.603096 2.547302 1.469761 0.000000 26 C 6.019945 4.728451 3.021437 2.507148 1.401871 27 C 7.217697 5.985684 4.404474 3.776856 2.422571 28 C 7.412281 6.328872 5.211737 4.264665 2.795128 29 C 6.470285 5.545509 4.960192 3.756486 2.422487 30 C 5.105279 4.160775 3.783290 2.477238 1.402478 31 C 8.791520 7.742865 6.616362 5.694676 4.225160 32 H 6.492900 7.729615 9.826669 9.944302 11.275758 33 H 4.645008 5.301128 6.692149 7.276795 8.727228 34 H 3.892741 4.635877 6.309248 6.641013 8.012271 35 H 6.066351 7.164634 9.292416 9.037071 10.085208 36 H 1.084503 2.091694 4.468437 3.871473 4.921411 37 H 4.853377 3.497768 1.081925 2.231889 2.932535 38 H 6.198170 4.840746 2.721821 2.743093 2.165984 39 H 8.153876 6.877387 5.065342 4.655921 3.408194 40 H 6.955270 6.189914 5.905643 4.626979 3.408360 41 H 4.475156 3.768479 4.051794 2.664949 2.148542 42 H 2.695565 3.876863 6.075856 5.884831 7.076348 43 H 2.826865 3.534467 5.249737 5.440302 6.761747 26 27 28 29 30 26 C 0.000000 27 C 1.386579 0.000000 28 C 2.410973 1.401835 0.000000 29 C 2.792791 2.430217 1.402182 0.000000 30 C 2.418899 2.793018 2.410999 1.386048 0.000000 31 C 3.717338 2.450563 1.430033 2.452866 3.718533 32 H 12.422546 13.664943 13.867601 12.856263 11.531991 33 H 9.581704 10.938024 11.497449 10.803486 9.429209 34 H 9.052406 10.330891 10.679733 9.821971 8.470296 35 H 11.375428 12.406637 12.286635 11.108320 9.950877 36 H 6.241178 7.312218 7.304228 6.218593 4.922432 37 H 2.890978 4.220032 5.257994 5.289542 4.299395 38 H 1.085354 2.132962 3.388506 3.877979 3.408853 39 H 2.151134 1.085043 2.157501 3.411504 3.878018 40 H 3.877916 3.411455 2.157737 1.085157 2.150768 41 H 3.397299 3.877661 3.399172 2.149610 1.084740 42 H 8.240846 9.397149 9.541801 8.560454 7.277850 43 H 7.724839 8.988594 9.391414 8.622367 7.298255 31 32 33 34 35 31 C 0.000000 32 H 15.222209 0.000000 33 H 12.919125 4.162574 0.000000 34 H 12.066929 4.891791 3.511096 0.000000 35 H 13.498771 5.455126 6.994003 4.273852 0.000000 36 H 8.620443 6.652771 5.423883 4.526745 5.884738 37 H 6.589658 10.690968 7.323279 7.062351 10.222596 38 H 4.581457 12.432237 9.303346 8.989998 11.676430 39 H 2.669663 14.558533 11.659074 11.165748 13.400736 40 H 2.673024 13.190646 11.435784 10.319653 11.201814 41 H 4.599416 10.772566 8.994049 7.883126 9.041963 42 H 10.865964 4.588074 3.834864 4.498712 6.126946 43 H 10.769660 5.159589 2.781766 4.405169 7.179978 36 37 38 39 40 36 H 0.000000 37 H 5.548002 0.000000 38 H 6.589214 2.238619 0.000000 39 H 8.311737 4.672882 2.459946 0.000000 40 H 6.548903 6.312587 4.963060 4.304456 0.000000 41 H 4.120423 4.776820 4.301090 4.962681 2.486351 42 H 2.697454 7.052682 8.377089 10.310602 8.929218 43 H 3.400358 6.078668 7.635679 9.786948 9.186756 41 42 43 41 H 0.000000 42 H 6.578704 0.000000 43 H 6.824316 1.785193 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3404874 0.0578824 0.0550412 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2816.3923079688 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2816.3473862390 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 : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.99D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-15847.chk" B after Tr= -0.000343 0.000197 -0.000109 Rot= 1.000000 -0.000003 0.000001 0.000013 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 97. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1919 1792. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 97. Iteration 1 A^-1*A deviation from orthogonality is 3.44D-15 for 2461 1717. Error on total polarization charges = 0.00602 SCF Done: E(RAPFD) = -1753.57757939 A.U. after 6 cycles NFock= 6 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 0.000000992 0.000000509 -0.000001146 2 9 -0.000001264 -0.000000683 0.000000353 3 9 -0.000000779 0.000000928 0.000000038 4 8 -0.000000120 0.000002104 0.000000624 5 1 -0.000000084 -0.000000274 -0.000000201 6 7 -0.000001463 0.000000876 0.000001058 7 7 -0.000000280 0.000000867 -0.000000013 8 7 0.000001221 0.000001486 0.000001455 9 7 -0.000000523 -0.000000512 0.000001502 10 7 0.000000531 -0.000000797 0.000000037 11 6 -0.000000539 -0.000000755 -0.000000655 12 6 0.000000052 -0.000000006 -0.000002481 13 6 0.000000849 0.000002687 -0.000001674 14 6 -0.000001762 -0.000005544 0.000001100 15 6 -0.000001525 0.000004466 -0.000002990 16 6 -0.000000382 -0.000002237 0.000001414 17 6 -0.000000070 0.000000848 0.000000290 18 6 -0.000001564 -0.000001589 -0.000000731 19 6 -0.000001366 0.000001073 0.000000547 20 6 -0.000000543 -0.000002097 0.000000473 21 6 0.000000980 0.000001981 0.000001967 22 6 0.000000423 -0.000001790 -0.000000974 23 6 0.000000312 -0.000001288 0.000001751 24 6 0.000001641 0.000001184 -0.000003091 25 6 0.000000554 -0.000000621 0.000000381 26 6 0.000000467 -0.000000197 0.000001912 27 6 0.000001482 -0.000001845 -0.000001069 28 6 0.000000056 0.000000449 0.000000986 29 6 0.000000685 -0.000001040 -0.000000852 30 6 -0.000000344 0.000001522 0.000001004 31 6 0.000001198 -0.000000559 -0.000000113 32 1 -0.000000957 0.000000702 0.000000090 33 1 0.000000836 0.000000633 -0.000001138 34 1 0.000000311 -0.000000107 -0.000000101 35 1 -0.000000608 0.000000060 0.000000047 36 1 -0.000000496 -0.000000372 0.000000214 37 1 0.000001035 0.000000330 -0.000000144 38 1 0.000001113 -0.000000088 0.000000047 39 1 0.000001166 -0.000000419 0.000000092 40 1 0.000000032 -0.000000395 0.000000146 41 1 0.000000004 -0.000000523 0.000000448 42 1 -0.000000949 0.000000494 0.000000199 43 1 -0.000000321 0.000000535 -0.000000800 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005544 RMS 0.000001229 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002801 RMS 0.000000582 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= -1.69D-10 DEPred=-3.22D-10 R= 5.24D-01 Trust test= 5.24D-01 RLast= 8.08D-04 DXMaxT set to 1.26D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 0 1 -1 ITU= 0 0 Eigenvalues --- 0.00072 0.00217 0.00566 0.00634 0.01017 Eigenvalues --- 0.01339 0.01433 0.01567 0.01611 0.01795 Eigenvalues --- 0.01825 0.01855 0.02019 0.02039 0.02062 Eigenvalues --- 0.02075 0.02124 0.02129 0.02165 0.02167 Eigenvalues --- 0.02178 0.02195 0.02199 0.02201 0.02213 Eigenvalues --- 0.02310 0.02348 0.02407 0.02481 0.02499 Eigenvalues --- 0.02629 0.03558 0.04601 0.05423 0.05494 Eigenvalues --- 0.05643 0.06110 0.06477 0.07151 0.07660 Eigenvalues --- 0.08213 0.08310 0.09467 0.12757 0.14084 Eigenvalues --- 0.15471 0.15745 0.15917 0.15959 0.15995 Eigenvalues --- 0.16002 0.16004 0.16021 0.16078 0.16206 Eigenvalues --- 0.16300 0.16623 0.19815 0.21853 0.22091 Eigenvalues --- 0.22983 0.23042 0.23588 0.23646 0.23959 Eigenvalues --- 0.24135 0.24543 0.24920 0.24946 0.24962 Eigenvalues --- 0.25041 0.25253 0.25900 0.26156 0.26948 Eigenvalues --- 0.28188 0.29673 0.33044 0.34253 0.34529 Eigenvalues --- 0.34799 0.34908 0.35126 0.35269 0.35304 Eigenvalues --- 0.35320 0.35405 0.35428 0.35561 0.35801 Eigenvalues --- 0.35936 0.36255 0.36730 0.39056 0.40373 Eigenvalues --- 0.41052 0.41495 0.41737 0.42133 0.42339 Eigenvalues --- 0.43520 0.43949 0.44758 0.45420 0.45932 Eigenvalues --- 0.46178 0.46494 0.47138 0.48068 0.48668 Eigenvalues --- 0.51116 0.51384 0.51823 0.52323 0.53689 Eigenvalues --- 0.54049 0.54262 0.56004 0.56634 0.59237 Eigenvalues --- 0.63481 0.70487 1.26249 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-1.79138954D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.67827 0.32173 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00009202 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36468 -0.00000 -0.00000 -0.00000 -0.00000 3.36467 R2 3.20293 0.00000 0.00000 -0.00000 0.00000 3.20293 R3 2.54163 0.00000 -0.00000 0.00000 0.00000 2.54163 R4 2.57977 0.00000 0.00000 -0.00000 -0.00000 2.57977 R5 1.82667 0.00000 -0.00000 0.00000 0.00000 1.82667 R6 2.66968 -0.00000 -0.00000 -0.00000 -0.00000 2.66967 R7 2.56921 -0.00000 -0.00000 -0.00000 -0.00000 2.56921 R8 2.49185 -0.00000 -0.00000 0.00000 -0.00000 2.49185 R9 2.55390 -0.00000 0.00000 -0.00000 -0.00000 2.55390 R10 2.49437 0.00000 -0.00000 0.00000 0.00000 2.49437 R11 2.54708 0.00000 0.00000 0.00000 0.00000 2.54708 R12 2.71686 -0.00000 -0.00000 -0.00000 -0.00000 2.71686 R13 2.53070 0.00000 -0.00000 0.00000 0.00000 2.53070 R14 2.53789 -0.00000 -0.00000 -0.00000 -0.00000 2.53789 R15 2.19713 -0.00000 0.00000 -0.00000 -0.00000 2.19713 R16 2.04318 -0.00000 -0.00000 0.00000 -0.00000 2.04318 R17 2.04031 -0.00000 -0.00000 0.00000 -0.00000 2.04031 R18 2.92435 0.00000 0.00000 0.00001 0.00001 2.92436 R19 2.05596 -0.00000 -0.00000 0.00000 0.00000 2.05596 R20 2.06545 -0.00000 -0.00000 0.00000 0.00000 2.06545 R21 2.96057 0.00000 0.00000 0.00000 0.00001 2.96058 R22 2.78449 0.00000 0.00000 -0.00000 0.00000 2.78449 R23 2.64056 -0.00000 0.00000 -0.00000 -0.00000 2.64056 R24 2.63712 -0.00000 -0.00000 -0.00000 -0.00000 2.63712 R25 2.62503 0.00000 0.00000 0.00000 0.00000 2.62503 R26 2.04743 -0.00000 -0.00000 -0.00000 -0.00000 2.04743 R27 2.64661 -0.00000 0.00000 -0.00000 -0.00000 2.64661 R28 2.59916 0.00000 0.00000 0.00000 0.00000 2.59917 R29 2.05858 0.00000 -0.00000 0.00000 0.00000 2.05858 R30 2.57964 0.00000 -0.00000 0.00000 0.00000 2.57964 R31 2.61851 -0.00000 0.00000 -0.00000 -0.00000 2.61851 R32 2.04941 -0.00000 -0.00000 -0.00000 -0.00000 2.04941 R33 2.64090 0.00000 0.00000 0.00000 0.00000 2.64090 R34 2.04454 -0.00000 -0.00000 0.00000 -0.00000 2.04454 R35 2.77745 0.00000 0.00000 -0.00000 0.00000 2.77745 R36 2.64915 0.00000 0.00000 0.00000 0.00000 2.64915 R37 2.65030 0.00000 0.00000 -0.00000 0.00000 2.65030 R38 2.62025 -0.00000 -0.00000 -0.00000 -0.00000 2.62025 R39 2.05102 -0.00000 -0.00000 0.00000 -0.00000 2.05102 R40 2.64908 0.00000 0.00000 -0.00000 0.00000 2.64908 R41 2.05043 -0.00000 -0.00000 0.00000 0.00000 2.05043 R42 2.64974 0.00000 0.00000 -0.00000 -0.00000 2.64974 R43 2.70237 -0.00000 -0.00000 0.00000 -0.00000 2.70237 R44 2.61925 -0.00000 -0.00000 0.00000 -0.00000 2.61925 R45 2.05065 0.00000 0.00000 0.00000 0.00000 2.05065 R46 2.04986 -0.00000 -0.00000 0.00000 -0.00000 2.04986 A1 1.55088 -0.00000 -0.00000 0.00000 0.00000 1.55088 A2 1.89524 0.00000 0.00000 -0.00000 -0.00000 1.89524 A3 1.78660 0.00000 0.00000 -0.00000 -0.00000 1.78660 A4 1.78365 -0.00000 0.00000 -0.00000 -0.00000 1.78365 A5 1.91622 -0.00000 -0.00000 0.00000 -0.00000 1.91622 A6 2.10568 -0.00000 -0.00000 -0.00000 -0.00000 2.10568 A7 2.25147 0.00000 0.00000 -0.00000 -0.00000 2.25146 A8 1.95749 -0.00000 0.00000 -0.00000 0.00000 1.95749 A9 2.01258 0.00000 -0.00000 0.00000 0.00000 2.01258 A10 2.15013 -0.00000 0.00000 -0.00000 -0.00000 2.15013 A11 2.12044 -0.00000 -0.00000 0.00000 -0.00000 2.12044 A12 1.92558 0.00000 0.00000 -0.00000 0.00000 1.92558 A13 2.21852 -0.00000 -0.00000 -0.00000 -0.00000 2.21852 A14 2.13908 0.00000 0.00000 0.00000 0.00000 2.13909 A15 1.93318 0.00000 0.00000 0.00000 0.00000 1.93319 A16 1.87950 0.00000 0.00000 0.00000 0.00000 1.87950 A17 1.91873 -0.00000 -0.00000 -0.00000 -0.00000 1.91873 A18 1.92683 -0.00000 -0.00000 -0.00000 -0.00000 1.92682 A19 1.88813 -0.00000 -0.00000 -0.00000 -0.00000 1.88813 A20 1.91771 0.00000 0.00000 0.00000 0.00000 1.91772 A21 1.82900 0.00000 0.00000 0.00000 0.00000 1.82900 A22 1.94847 -0.00000 -0.00000 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A41 2.11154 -0.00000 -0.00000 0.00000 -0.00000 2.11154 A42 2.10272 -0.00000 0.00000 -0.00000 -0.00000 2.10272 A43 2.22452 -0.00000 -0.00000 -0.00000 -0.00000 2.22451 A44 2.04829 0.00000 0.00000 0.00000 0.00000 2.04829 A45 2.01037 0.00000 -0.00000 0.00000 0.00000 2.01037 A46 1.96607 0.00000 -0.00000 0.00000 0.00000 1.96607 A47 2.19468 0.00000 0.00000 0.00000 0.00000 2.19468 A48 2.12114 -0.00000 -0.00000 -0.00000 -0.00000 2.12114 A49 1.94722 -0.00000 0.00000 -0.00000 -0.00000 1.94722 A50 2.10342 0.00000 -0.00000 0.00000 -0.00000 2.10342 A51 2.23234 0.00000 0.00000 0.00000 0.00000 2.23235 A52 2.00302 0.00000 -0.00000 0.00000 -0.00000 2.00302 A53 2.09262 0.00000 -0.00000 -0.00000 -0.00000 2.09262 A54 2.18740 -0.00000 0.00000 0.00000 0.00000 2.18741 A55 2.12263 -0.00000 0.00000 -0.00000 0.00000 2.12264 A56 2.07996 0.00000 -0.00000 0.00000 -0.00000 2.07996 A57 2.08059 -0.00000 -0.00000 0.00000 -0.00000 2.08059 A58 2.10548 0.00000 0.00000 0.00000 0.00000 2.10548 A59 2.10457 -0.00000 0.00000 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-2.46146 -0.00000 -0.00001 -0.00001 -0.00001 -2.46147 D23 -1.23928 0.00000 0.00000 0.00001 0.00001 -1.23927 D24 2.93540 0.00000 -0.00000 0.00002 0.00001 2.93542 D25 0.84645 0.00000 -0.00000 0.00001 0.00001 0.84647 D26 0.01222 0.00000 -0.00000 0.00001 0.00000 0.01222 D27 -3.07775 0.00000 -0.00000 0.00000 0.00000 -3.07775 D28 -0.01394 -0.00000 0.00000 -0.00000 -0.00000 -0.01394 D29 -3.13882 -0.00000 -0.00001 -0.00000 -0.00001 -3.13883 D30 1.20750 -0.00000 -0.00000 -0.00000 -0.00000 1.20750 D31 -0.88074 -0.00000 -0.00000 0.00000 0.00000 -0.88074 D32 -2.94377 -0.00000 -0.00000 -0.00001 -0.00001 -2.94378 D33 -2.99549 0.00000 -0.00000 -0.00000 -0.00000 -2.99549 D34 1.19945 0.00000 -0.00000 0.00001 0.00001 1.19946 D35 -0.86357 -0.00000 0.00000 -0.00001 -0.00001 -0.86358 D36 -0.89653 0.00000 -0.00000 -0.00000 -0.00000 -0.89653 D37 -2.98477 0.00000 -0.00000 0.00000 0.00000 -2.98477 D38 1.23539 -0.00000 -0.00000 -0.00001 -0.00001 1.23538 D39 -0.08881 -0.00000 -0.00000 -0.00002 -0.00002 -0.08883 D40 -3.11702 -0.00000 -0.00000 -0.00001 -0.00002 -3.11703 D41 1.92379 0.00000 -0.00000 -0.00002 -0.00002 1.92377 D42 -1.10441 0.00000 -0.00000 -0.00002 -0.00002 -1.10443 D43 -2.23809 -0.00000 -0.00000 -0.00003 -0.00003 -2.23813 D44 1.01689 -0.00000 -0.00000 -0.00003 -0.00003 1.01686 D45 0.12696 0.00000 -0.00001 0.00005 0.00004 0.12700 D46 -3.00815 0.00000 -0.00000 0.00003 0.00002 -3.00813 D47 -1.92860 -0.00000 -0.00001 0.00005 0.00004 -1.92856 D48 1.21947 -0.00000 -0.00001 0.00003 0.00003 1.21950 D49 2.26903 0.00000 -0.00001 0.00006 0.00005 2.26908 D50 -0.86609 0.00000 -0.00000 0.00004 0.00003 -0.86605 D51 -3.05818 0.00000 0.00000 0.00000 0.00001 -3.05817 D52 0.00510 -0.00000 -0.00000 0.00001 0.00001 0.00510 D53 -0.02725 0.00000 0.00000 0.00000 0.00000 -0.02725 D54 3.03602 -0.00000 -0.00000 0.00000 0.00000 3.03602 D55 0.02783 -0.00000 -0.00001 -0.00001 -0.00001 0.02782 D56 3.10956 -0.00000 -0.00001 -0.00001 -0.00001 3.10955 D57 -3.00096 -0.00000 -0.00000 -0.00000 -0.00001 -3.00097 D58 0.08077 -0.00000 -0.00000 -0.00000 -0.00001 0.08076 D59 3.13975 0.00000 0.00000 0.00000 0.00000 3.13975 D60 -0.06133 0.00000 0.00000 0.00001 0.00001 -0.06132 D61 0.07373 0.00000 0.00001 -0.00000 0.00000 0.07374 D62 -3.12734 0.00000 0.00000 0.00001 0.00001 -3.12733 D63 -3.10649 -0.00000 -0.00000 -0.00000 -0.00001 -3.10650 D64 0.09831 -0.00000 -0.00001 -0.00001 -0.00002 0.09829 D65 0.09530 -0.00000 -0.00000 -0.00001 -0.00002 0.09528 D66 -2.98309 -0.00000 -0.00000 -0.00002 -0.00003 -2.98312 D67 -0.04114 0.00000 0.00000 0.00001 0.00001 -0.04113 D68 3.03421 0.00000 0.00000 0.00002 0.00002 3.03423 D69 3.03388 -0.00000 0.00000 -0.00000 0.00000 3.03389 D70 -0.04631 -0.00000 0.00000 0.00000 0.00000 -0.04631 D71 0.07533 0.00000 0.00001 -0.00003 -0.00002 0.07531 D72 -3.12496 0.00000 0.00001 -0.00003 -0.00002 -3.12498 D73 -3.07262 0.00000 0.00000 -0.00001 -0.00001 -3.07263 D74 0.01027 0.00000 0.00000 -0.00001 -0.00000 0.01027 D75 0.00932 0.00000 0.00000 -0.00000 -0.00000 0.00932 D76 3.13316 -0.00000 0.00001 -0.00000 0.00001 3.13317 D77 -3.11083 0.00000 -0.00001 0.00000 -0.00001 -3.11084 D78 0.01301 0.00000 -0.00001 0.00000 -0.00000 0.01300 D79 -2.97006 -0.00000 -0.00012 -0.00000 -0.00013 -2.97018 D80 0.16959 0.00000 -0.00012 -0.00000 -0.00013 0.16946 D81 0.19014 0.00000 -0.00013 -0.00000 -0.00014 0.19000 D82 -2.95340 0.00000 -0.00013 -0.00000 -0.00014 -2.95354 D83 -3.13670 0.00000 -0.00000 -0.00000 -0.00000 -3.13670 D84 0.01975 0.00000 -0.00001 -0.00000 -0.00001 0.01973 D85 0.00685 -0.00000 -0.00000 -0.00000 -0.00001 0.00684 D86 -3.11990 0.00000 -0.00001 -0.00000 -0.00001 -3.11991 D87 3.13706 -0.00000 0.00000 0.00000 0.00001 3.13707 D88 -0.00283 -0.00000 0.00000 0.00000 0.00000 -0.00283 D89 -0.00643 0.00000 0.00000 0.00000 0.00001 -0.00643 D90 3.13686 0.00000 0.00000 0.00000 0.00000 3.13687 D91 -0.00241 0.00000 0.00000 0.00000 0.00000 -0.00241 D92 -3.13883 -0.00000 -0.00000 -0.00000 -0.00000 -3.13883 D93 3.12460 -0.00000 0.00001 0.00000 0.00001 3.12461 D94 -0.01183 -0.00000 0.00001 0.00000 0.00001 -0.01182 D95 -0.00253 0.00000 0.00000 0.00000 0.00000 -0.00252 D96 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D97 3.13394 0.00000 0.00001 0.00000 0.00001 3.13394 D98 -0.00521 0.00000 0.00000 0.00000 0.00001 -0.00521 D99 0.00293 0.00000 -0.00000 -0.00000 -0.00000 0.00293 D100 -3.14033 -0.00000 -0.00000 -0.00000 -0.00000 -3.14033 D101 -3.14111 -0.00000 -0.00000 -0.00000 -0.00000 -3.14111 D102 -0.00118 -0.00000 -0.00000 -0.00000 -0.00000 -0.00118 D103 0.00159 -0.00000 -0.00000 -0.00000 -0.00000 0.00159 D104 3.14145 0.00000 -0.00000 0.00000 0.00000 3.14145 D105 -3.13832 0.00000 -0.00000 -0.00000 -0.00000 -3.13833 D106 0.00154 0.00000 -0.00000 0.00000 -0.00000 0.00154 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000462 0.000006 NO RMS Displacement 0.000092 0.000004 NO Predicted change in Energy=-1.654054D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.188584 5.322360 7.766496 2 9 0 -0.089180 7.408503 1.300951 3 9 0 3.018599 10.137993 4.854833 4 8 0 2.704257 5.902159 5.079542 5 1 0 1.751992 5.740639 5.041024 6 7 0 4.800993 6.207128 1.524065 7 7 0 4.796709 8.213513 2.572725 8 7 0 4.682222 7.207049 3.467366 9 7 0 1.888461 7.704195 8.784708 10 7 0 -0.105494 9.175482 15.969529 11 6 0 4.868293 7.561571 1.427235 12 6 0 4.674165 6.022900 2.823589 13 6 0 4.422073 7.484936 4.853759 14 6 0 2.921200 7.294571 5.179195 15 6 0 2.066605 8.088704 4.133500 16 6 0 1.309867 7.388219 3.190533 17 6 0 0.633920 8.094716 2.203831 18 6 0 0.635075 9.494976 2.176642 19 6 0 1.423429 10.149952 3.093856 20 6 0 2.147734 9.478441 4.036153 21 6 0 2.567382 7.821889 6.508828 22 6 0 2.206593 7.097827 7.633821 23 6 0 1.755236 5.482466 9.397241 24 6 0 1.645913 6.824801 9.770337 25 6 0 1.277086 7.307646 11.108629 26 6 0 1.214009 6.443042 12.210321 27 6 0 0.858075 6.919445 13.462898 28 6 0 0.561237 8.279290 13.629783 29 6 0 0.626945 9.153961 12.535823 30 6 0 0.983348 8.667245 11.287939 31 6 0 0.193664 8.774290 14.920077 32 1 0 4.980585 8.082914 0.486706 33 1 0 4.574585 5.080695 3.341324 34 1 0 1.289103 6.305415 3.159213 35 1 0 -0.025612 10.008900 1.479459 36 1 0 2.580472 8.898640 6.637593 37 1 0 1.581296 4.606544 10.008034 38 1 0 1.456326 5.390744 12.101030 39 1 0 0.812397 6.248864 14.314692 40 1 0 0.397110 10.205742 12.671830 41 1 0 1.037790 9.333265 10.433472 42 1 0 4.724841 8.511804 5.047529 43 1 0 4.997114 6.802564 5.484888 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165436 0.000000 3 F 5.688324 5.453300 0.000000 4 O 2.796749 4.934584 4.253421 0.000000 5 H 2.791732 4.489970 4.579921 0.966634 0.000000 6 N 6.824620 5.040524 5.451848 4.138928 4.677929 7 N 6.491251 5.112471 3.474668 4.000605 4.634426 8 N 5.315336 5.244065 3.644604 2.866041 3.634970 9 N 2.607675 7.746297 4.758623 4.200132 4.229580 10 N 9.348749 14.774629 11.585458 11.713290 11.605198 11 C 7.237481 4.961443 4.669876 4.558074 5.107503 12 C 5.576845 5.189199 4.878610 2.997405 3.679101 13 C 4.260193 5.742795 3.001408 2.346711 3.194835 14 C 3.334737 4.910819 2.863519 1.412730 1.949575 15 C 4.567953 3.624006 2.371961 2.466288 2.536925 16 C 5.096994 2.351226 3.640181 2.778678 2.516805 17 C 6.406729 1.344974 4.109682 4.166931 3.852457 18 C 7.146368 2.375868 3.642440 5.061292 4.852549 19 C 6.762002 3.608052 2.376078 4.860783 4.831299 20 C 5.584813 4.095089 1.365157 3.766719 3.890699 21 C 2.823626 5.860904 2.881602 2.397281 2.674119 22 C 1.780508 6.743318 4.198182 2.863849 2.961624 23 C 1.694920 8.524166 6.625970 4.440643 4.363862 24 C 2.562655 8.664973 6.084709 4.896419 4.853150 25 C 3.992749 9.902899 7.081927 6.353118 6.284655 26 C 4.685436 11.029269 8.426886 7.304889 7.223685 27 C 6.063822 12.208581 9.440640 8.644300 8.550827 28 C 6.765340 12.376648 9.300169 9.129617 9.034900 29 C 6.313982 11.392182 8.104685 8.395568 8.311950 30 C 5.004140 10.122978 6.905809 7.010808 6.941166 31 C 8.189582 13.690361 10.542726 10.554068 10.451178 32 H 8.271111 5.178836 5.210880 5.570593 6.054079 33 H 5.033244 5.597546 5.503459 2.682225 3.360288 34 H 4.796094 2.563124 4.533755 2.419285 2.018526 35 H 8.148199 2.607292 4.547200 6.105580 5.836323 36 H 3.770647 6.150391 2.214990 3.379608 3.634334 37 H 2.430161 9.298105 7.695339 5.218208 5.097695 38 H 4.396483 11.095118 8.802524 7.149837 7.074852 39 H 6.755085 13.096376 10.463344 9.433310 9.334990 40 H 7.149763 11.719980 8.245134 9.026993 8.944387 41 H 4.952217 9.400942 5.974312 6.573749 6.518861 42 H 4.898769 6.199106 2.364928 3.300610 4.064139 43 H 3.909550 6.613840 3.928941 2.496443 3.443184 6 7 8 9 10 6 N 0.000000 7 N 2.263910 0.000000 8 N 2.188690 1.351466 0.000000 9 N 7.964985 6.877938 6.027137 0.000000 10 N 15.542077 14.297948 13.531483 7.600145 0.000000 11 C 1.359567 1.319962 2.079048 7.939278 15.453853 12 C 1.318631 2.208333 1.347858 6.791306 14.338746 13 C 3.586536 2.423694 1.437702 4.681839 12.120938 14 C 4.251603 3.340011 2.457482 3.772806 11.363538 15 C 4.222127 3.147230 2.839454 4.670473 12.082661 16 C 4.044756 3.636051 3.388545 5.632886 12.980766 17 C 4.624885 4.180790 4.332807 6.710761 13.827842 18 C 5.347025 4.372439 4.824933 6.960201 13.816448 19 C 5.423840 3.924333 4.406804 6.211584 13.002697 20 C 4.904270 3.280051 3.450561 5.075820 12.148016 21 C 5.695993 4.540504 3.755139 2.377901 9.923776 22 C 6.697266 5.793802 4.847682 1.339191 8.896428 23 C 8.472819 7.955073 6.834095 2.308468 7.765028 24 C 8.850822 7.978825 7.006620 1.342992 6.857340 25 C 10.270975 9.277392 8.366241 2.435496 5.387827 26 C 11.274670 10.433291 9.436709 3.712172 4.831041 27 C 12.593242 11.652610 10.705956 4.854173 3.507330 28 C 12.992990 11.840695 11.018482 5.056383 2.592702 29 C 12.139412 10.841342 10.122878 4.214749 3.511021 30 C 10.768465 9.523789 8.773552 2.830700 4.833339 31 C 14.396908 13.189374 12.400323 6.454471 1.162669 32 H 2.151033 2.098176 3.120976 8.863492 16.333392 33 H 2.150010 3.233362 2.132804 6.612748 14.076291 34 H 3.875144 4.035853 3.524366 5.827693 13.201756 35 H 6.144231 5.260553 5.828022 7.895695 14.514237 36 H 6.190567 4.680198 4.162833 2.552583 9.714735 37 H 9.214448 8.867521 7.691470 3.344595 7.698044 38 H 11.123195 10.484024 9.393909 4.066545 5.632833 39 H 13.398163 12.554217 11.556736 5.818645 3.485126 40 H 12.635497 11.194524 10.586620 4.857117 3.491255 41 H 10.164250 8.784911 8.144281 2.468995 5.655079 42 H 4.210953 2.493751 2.049663 4.760650 11.960881 43 H 4.010128 3.242164 2.081624 4.622280 11.899372 11 12 13 14 15 11 C 0.000000 12 C 2.086863 0.000000 13 C 3.456306 2.514496 0.000000 14 C 4.235524 3.199830 1.547503 0.000000 15 C 3.930800 3.575301 2.536047 1.566671 0.000000 16 C 3.975131 3.649280 3.530085 2.561238 1.397326 17 C 4.337886 4.582586 4.663051 3.837273 2.403381 18 C 4.713788 5.365454 5.054559 4.368463 2.802886 19 C 4.620002 5.260502 4.380802 3.839942 2.396513 20 C 4.228744 4.449037 3.132916 2.583425 1.395502 21 C 5.584312 4.610410 2.508519 1.473491 2.442161 22 C 6.769151 5.512051 3.575884 2.564090 3.640560 23 C 8.805384 7.212843 5.636056 4.736571 5.881870 24 C 8.974068 7.620411 5.684679 4.788071 5.792095 25 C 10.329116 9.046138 7.003269 6.153168 7.062990 26 C 11.440273 10.012988 8.092973 7.285351 8.286746 27 C 12.702415 11.338485 9.334834 8.544995 9.479736 28 C 12.960247 11.780547 9.620584 8.829016 9.616748 29 C 11.996893 10.977751 8.729418 7.927226 8.591067 30 C 10.655928 9.605202 7.390626 6.554103 7.259074 31 C 14.331072 13.189771 10.994209 10.223200 10.969421 32 H 1.081205 3.130268 4.443047 5.184786 4.668020 33 H 3.147181 1.079683 2.844485 3.318539 3.995700 34 H 4.169925 3.413372 3.752100 2.778938 2.175744 35 H 5.471969 6.307360 6.126842 5.453377 3.886960 36 H 5.845486 5.215367 2.927817 2.194552 2.681518 37 H 9.652287 7.949097 6.551465 5.686697 6.846248 38 H 11.414197 9.839970 8.105814 7.326814 8.434036 39 H 13.574241 12.124757 10.201317 9.433867 10.421839 40 H 12.386445 11.522900 9.204637 8.425291 8.953890 41 H 9.946052 9.060467 6.782543 5.942300 6.503618 42 H 3.745670 3.338131 1.087967 2.179934 2.842653 43 H 4.130040 2.791896 1.092990 2.155212 3.473944 16 17 18 19 20 16 C 0.000000 17 C 1.389108 0.000000 18 C 2.433463 1.400524 0.000000 19 C 2.765757 2.374755 1.375419 0.000000 20 C 2.405436 2.750223 2.397121 1.365088 0.000000 21 C 3.574982 4.727124 5.029996 4.288419 3.005727 22 C 4.542163 5.740372 6.164153 5.526309 4.314395 23 C 6.507954 7.734749 8.336189 7.850362 6.697995 24 C 6.612426 7.738786 8.112695 7.462005 6.338336 25 C 7.918574 8.962621 9.218296 8.505099 7.449182 26 C 9.069681 10.158463 10.503532 9.843524 8.769408 27 C 10.292976 11.322460 11.578543 10.875331 9.852675 28 C 10.503922 11.427673 11.517715 10.735385 9.797585 29 C 9.535128 10.386149 10.364795 9.527703 8.640745 30 C 8.204298 9.108837 9.155445 8.338770 7.389333 31 C 11.863781 12.742000 12.771428 11.969305 11.080345 32 H 4.611665 4.673559 4.871679 4.870650 4.750906 33 H 4.000724 5.089897 6.030099 5.973976 5.070756 34 H 1.083455 2.131576 3.400955 3.847438 3.402111 35 H 3.402829 2.150302 1.089353 2.173912 3.397278 36 H 3.972157 4.908524 4.903088 3.932251 2.700171 37 H 7.368155 8.600607 9.280237 8.863416 7.727846 38 H 9.132815 10.292830 10.770916 10.187262 9.068051 39 H 11.193414 12.252019 12.565864 11.895335 10.856411 40 H 9.933104 10.681363 10.521919 9.632966 8.841300 41 H 7.504492 8.332113 8.268227 7.394975 6.494517 42 H 4.046347 4.999620 5.092622 4.171292 2.932362 43 H 4.382105 5.610031 6.100898 5.449152 4.168707 21 22 23 24 25 21 C 0.000000 22 C 1.385656 0.000000 23 C 3.804657 2.433673 0.000000 24 C 3.532808 2.225670 1.397504 0.000000 25 C 4.804944 3.603096 2.547305 1.469762 0.000000 26 C 6.019955 4.728459 3.021433 2.507151 1.401871 27 C 7.217702 5.985689 4.404473 3.776858 2.422571 28 C 7.412275 6.328871 5.211744 4.264667 2.795129 29 C 6.470269 5.545503 4.960203 3.756487 2.422487 30 C 5.105261 4.160767 3.783302 2.477238 1.402478 31 C 8.791514 7.742864 6.616369 5.694678 4.225161 32 H 6.492891 7.729598 9.826639 9.944279 11.275735 33 H 4.645007 5.301107 6.692105 7.276759 8.727189 34 H 3.892764 4.635926 6.309319 6.641086 8.012355 35 H 6.066398 7.164722 9.292539 9.037208 10.085371 36 H 1.084502 2.091694 4.468436 3.871472 4.921407 37 H 4.853375 3.497767 1.081925 2.231891 2.932542 38 H 6.198196 4.840763 2.721807 2.743099 2.165986 39 H 8.153888 6.877395 5.065337 4.655922 3.408194 40 H 6.955245 6.189904 5.905657 4.626979 3.408360 41 H 4.475125 3.768466 4.051810 2.664949 2.148542 42 H 2.695553 3.876830 6.075807 5.884785 7.076295 43 H 2.826849 3.534417 5.249661 5.440231 6.761670 26 27 28 29 30 26 C 0.000000 27 C 1.386578 0.000000 28 C 2.410973 1.401835 0.000000 29 C 2.792790 2.430216 1.402182 0.000000 30 C 2.418899 2.793017 2.410999 1.386048 0.000000 31 C 3.717338 2.450564 1.430033 2.452866 3.718533 32 H 12.422537 13.664930 13.867576 12.856226 11.531955 33 H 9.581679 10.937994 11.497406 10.803433 9.429158 34 H 9.052465 10.330960 10.679831 9.822091 8.470414 35 H 11.375561 12.406790 12.286834 11.108552 9.951096 36 H 6.241192 7.312226 7.304219 6.218567 4.922405 37 H 2.890968 4.220030 5.258008 5.289566 4.299418 38 H 1.085354 2.132960 3.388505 3.877978 3.408854 39 H 2.151133 1.085043 2.157502 3.411504 3.878018 40 H 3.877915 3.411455 2.157737 1.085157 2.150768 41 H 3.397298 3.877660 3.399171 2.149610 1.084740 42 H 8.240832 9.397123 9.541737 8.560354 7.277751 43 H 7.724804 8.988546 9.391328 8.622246 7.298134 31 32 33 34 35 31 C 0.000000 32 H 15.222182 0.000000 33 H 12.919080 4.162572 0.000000 34 H 12.067031 4.891711 3.511054 0.000000 35 H 13.498983 5.454996 6.993966 4.273857 0.000000 36 H 8.620433 6.652771 5.423890 4.526762 5.884785 37 H 6.589674 10.690931 7.323224 7.062427 10.222729 38 H 4.581455 12.432244 9.303338 8.990031 11.676526 39 H 2.669663 14.558527 11.659051 11.165802 13.400870 40 H 2.673025 13.190599 11.435722 10.319791 11.202080 41 H 4.599416 10.772519 8.993989 7.883265 9.042215 42 H 10.865895 4.588077 3.834868 4.498686 6.126925 43 H 10.769570 5.159592 2.781767 4.405141 7.179960 36 37 38 39 40 36 H 0.000000 37 H 5.548001 0.000000 38 H 6.589247 2.238575 0.000000 39 H 8.311753 4.672871 2.459941 0.000000 40 H 6.548863 6.312617 4.963059 4.304456 0.000000 41 H 4.120372 4.776849 4.301092 4.962681 2.486350 42 H 2.697455 7.052626 8.377116 10.310597 8.929090 43 H 3.400356 6.078583 7.635689 9.786924 9.186610 41 42 43 41 H 0.000000 42 H 6.578566 0.000000 43 H 6.824161 1.785194 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3404925 0.0578820 0.0550409 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2816.3921365966 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2816.3472147630 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 : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.99D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-15847.chk" B after Tr= 0.000093 -0.000051 0.000023 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= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 576. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 3223 3195. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 576. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2484 1707. Error on total polarization charges = 0.00602 SCF Done: E(RAPFD) = -1753.57757939 A.U. after 6 cycles NFock= 6 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 0.000000934 -0.000000023 -0.000000793 2 9 -0.000000839 -0.000000432 0.000000643 3 9 -0.000000238 0.000000936 0.000000594 4 8 -0.000000701 0.000000632 0.000000603 5 1 0.000000847 -0.000000049 -0.000000194 6 7 -0.000000293 0.000000635 0.000000981 7 7 -0.000000459 0.000000567 -0.000000292 8 7 0.000000839 0.000001180 0.000001197 9 7 -0.000000159 -0.000000130 0.000001126 10 7 0.000000559 -0.000000686 0.000000308 11 6 -0.000000997 0.000000120 -0.000000833 12 6 -0.000000754 0.000000157 -0.000002019 13 6 0.000000528 0.000001840 -0.000001262 14 6 -0.000000790 -0.000003006 0.000000218 15 6 -0.000001053 0.000003095 -0.000001448 16 6 -0.000000408 -0.000001333 0.000000966 17 6 -0.000000471 -0.000000281 -0.000000200 18 6 -0.000001398 -0.000000549 -0.000000362 19 6 -0.000000974 0.000000469 0.000000644 20 6 -0.000001565 -0.000001824 -0.000000636 21 6 0.000000706 0.000001683 0.000000937 22 6 0.000000128 -0.000001136 -0.000001097 23 6 0.000000399 -0.000001037 0.000001259 24 6 0.000001266 0.000000633 -0.000001936 25 6 0.000000455 -0.000000757 0.000000497 26 6 0.000000674 -0.000000359 0.000001349 27 6 0.000001337 -0.000001578 -0.000000601 28 6 0.000000162 0.000000289 0.000001098 29 6 0.000000546 -0.000000692 -0.000000657 30 6 -0.000000232 0.000001125 0.000000776 31 6 0.000001068 -0.000000713 -0.000000421 32 1 -0.000000894 0.000000730 0.000000007 33 1 0.000000563 0.000000727 -0.000000852 34 1 0.000000178 -0.000000034 -0.000000020 35 1 -0.000000763 -0.000000199 0.000000222 36 1 -0.000000434 -0.000000162 0.000000235 37 1 0.000001013 0.000000304 -0.000000136 38 1 0.000001136 0.000000037 0.000000074 39 1 0.000001188 -0.000000359 0.000000053 40 1 0.000000050 -0.000000471 0.000000164 41 1 -0.000000004 -0.000000463 0.000000340 42 1 -0.000000832 0.000000403 0.000000021 43 1 -0.000000317 0.000000711 -0.000000552 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003095 RMS 0.000000886 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001539 RMS 0.000000364 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 23 DE= -2.36D-10 DEPred=-1.65D-10 R= 1.42D+00 Trust test= 1.42D+00 RLast= 3.03D-04 DXMaxT set to 1.26D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 0 1 ITU= -1 0 0 Eigenvalues --- 0.00065 0.00221 0.00570 0.00632 0.01006 Eigenvalues --- 0.01333 0.01399 0.01569 0.01584 0.01795 Eigenvalues --- 0.01826 0.01860 0.02018 0.02032 0.02062 Eigenvalues --- 0.02069 0.02124 0.02129 0.02165 0.02167 Eigenvalues --- 0.02176 0.02195 0.02200 0.02201 0.02213 Eigenvalues --- 0.02312 0.02368 0.02397 0.02480 0.02493 Eigenvalues --- 0.02635 0.03537 0.04639 0.05402 0.05525 Eigenvalues --- 0.05674 0.06205 0.06474 0.07209 0.07555 Eigenvalues --- 0.08214 0.08301 0.09454 0.12727 0.14093 Eigenvalues --- 0.15493 0.15772 0.15907 0.15965 0.15995 Eigenvalues --- 0.16002 0.16008 0.16025 0.16076 0.16274 Eigenvalues --- 0.16356 0.16436 0.19789 0.21653 0.22068 Eigenvalues --- 0.22977 0.23029 0.23580 0.23622 0.23961 Eigenvalues --- 0.24138 0.24531 0.24916 0.24950 0.24977 Eigenvalues --- 0.25042 0.25277 0.25902 0.26075 0.26927 Eigenvalues --- 0.27972 0.29599 0.33010 0.34283 0.34526 Eigenvalues --- 0.34839 0.34948 0.35079 0.35272 0.35302 Eigenvalues --- 0.35322 0.35405 0.35451 0.35559 0.35796 Eigenvalues --- 0.35940 0.36318 0.36801 0.39127 0.40038 Eigenvalues --- 0.41080 0.41411 0.41510 0.42163 0.42338 Eigenvalues --- 0.43730 0.43977 0.44765 0.45423 0.46027 Eigenvalues --- 0.46185 0.46501 0.47158 0.48339 0.48644 Eigenvalues --- 0.51087 0.51639 0.52303 0.52438 0.53617 Eigenvalues --- 0.54190 0.54268 0.56052 0.57275 0.59540 Eigenvalues --- 0.64294 0.70644 1.26308 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-6.43963358D-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: 0.33439 0.66561 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00006630 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36467 0.00000 0.00000 -0.00000 -0.00000 3.36467 R2 3.20293 0.00000 -0.00000 0.00000 0.00000 3.20294 R3 2.54163 -0.00000 -0.00000 0.00000 0.00000 2.54163 R4 2.57977 0.00000 0.00000 -0.00000 -0.00000 2.57977 R5 1.82667 -0.00000 -0.00000 0.00000 0.00000 1.82668 R6 2.66967 -0.00000 0.00000 -0.00001 -0.00000 2.66967 R7 2.56921 -0.00000 0.00000 -0.00000 -0.00000 2.56921 R8 2.49185 -0.00000 0.00000 -0.00000 0.00000 2.49185 R9 2.55390 -0.00000 0.00000 -0.00000 -0.00000 2.55390 R10 2.49437 0.00000 -0.00000 0.00000 0.00000 2.49437 R11 2.54708 0.00000 -0.00000 0.00000 0.00000 2.54708 R12 2.71686 -0.00000 0.00000 -0.00000 0.00000 2.71686 R13 2.53070 0.00000 -0.00000 0.00000 0.00000 2.53070 R14 2.53789 -0.00000 0.00000 -0.00000 -0.00000 2.53789 R15 2.19713 0.00000 0.00000 -0.00000 -0.00000 2.19713 R16 2.04318 -0.00000 0.00000 -0.00000 -0.00000 2.04318 R17 2.04031 -0.00000 0.00000 -0.00000 -0.00000 2.04031 R18 2.92436 0.00000 -0.00001 0.00001 0.00000 2.92436 R19 2.05596 -0.00000 -0.00000 0.00000 0.00000 2.05596 R20 2.06545 -0.00000 -0.00000 0.00000 0.00000 2.06545 R21 2.96058 0.00000 -0.00000 0.00001 0.00000 2.96058 R22 2.78449 0.00000 -0.00000 0.00000 0.00000 2.78449 R23 2.64056 -0.00000 0.00000 -0.00000 -0.00000 2.64056 R24 2.63712 -0.00000 0.00000 -0.00000 -0.00000 2.63712 R25 2.62503 0.00000 -0.00000 0.00000 0.00000 2.62503 R26 2.04743 -0.00000 0.00000 -0.00000 -0.00000 2.04743 R27 2.64661 0.00000 0.00000 -0.00000 -0.00000 2.64661 R28 2.59917 0.00000 -0.00000 0.00000 0.00000 2.59917 R29 2.05858 -0.00000 -0.00000 0.00000 0.00000 2.05858 R30 2.57964 0.00000 -0.00000 0.00000 0.00000 2.57964 R31 2.61851 -0.00000 0.00000 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1.78365 0.00000 0.00000 -0.00000 -0.00000 1.78365 A5 1.91622 -0.00000 0.00000 -0.00000 -0.00000 1.91622 A6 2.10568 0.00000 0.00000 -0.00000 -0.00000 2.10568 A7 2.25146 0.00000 0.00000 -0.00000 -0.00000 2.25146 A8 1.95749 -0.00000 -0.00000 -0.00000 -0.00000 1.95749 A9 2.01258 0.00000 -0.00000 0.00000 0.00000 2.01259 A10 2.15013 0.00000 0.00000 -0.00000 -0.00000 2.15013 A11 2.12044 -0.00000 0.00000 -0.00000 -0.00000 2.12044 A12 1.92558 0.00000 -0.00000 0.00000 -0.00000 1.92558 A13 2.21852 -0.00000 0.00000 -0.00000 -0.00000 2.21851 A14 2.13909 0.00000 -0.00000 0.00000 0.00000 2.13909 A15 1.93319 0.00000 -0.00000 0.00000 0.00000 1.93319 A16 1.87950 0.00000 -0.00000 0.00000 0.00000 1.87950 A17 1.91873 -0.00000 0.00000 -0.00000 -0.00000 1.91873 A18 1.92682 -0.00000 0.00000 -0.00000 -0.00000 1.92682 A19 1.88813 -0.00000 0.00000 -0.00000 -0.00000 1.88813 A20 1.91772 0.00000 -0.00000 0.00000 0.00000 1.91772 A21 1.82900 0.00000 -0.00000 0.00000 0.00000 1.82900 A22 1.94846 0.00000 0.00000 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-0.00001 -0.01182 D95 -0.00252 -0.00000 -0.00000 0.00000 -0.00000 -0.00252 D96 3.14151 -0.00000 -0.00000 0.00000 -0.00000 3.14151 D97 3.13394 -0.00000 -0.00000 -0.00000 -0.00000 3.13394 D98 -0.00521 -0.00000 -0.00000 -0.00000 -0.00000 -0.00521 D99 0.00293 0.00000 0.00000 -0.00000 0.00000 0.00293 D100 -3.14033 -0.00000 0.00000 -0.00000 0.00000 -3.14033 D101 -3.14111 -0.00000 0.00000 -0.00000 0.00000 -3.14111 D102 -0.00118 -0.00000 0.00000 -0.00000 -0.00000 -0.00118 D103 0.00159 0.00000 0.00000 -0.00000 0.00000 0.00159 D104 3.14145 -0.00000 -0.00000 0.00000 0.00000 3.14145 D105 -3.13833 0.00000 0.00000 0.00000 0.00000 -3.13832 D106 0.00154 0.00000 0.00000 0.00000 0.00000 0.00154 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000410 0.000006 NO RMS Displacement 0.000066 0.000004 NO Predicted change in Energy=-7.728849D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.188554 5.322362 7.766493 2 9 0 -0.089161 7.408554 1.300925 3 9 0 3.018628 10.137991 4.854839 4 8 0 2.704218 5.902161 5.079538 5 1 0 1.751949 5.740658 5.041023 6 7 0 4.800970 6.207103 1.524069 7 7 0 4.796722 8.213486 2.572736 8 7 0 4.682216 7.207021 3.467373 9 7 0 1.888461 7.704199 8.784710 10 7 0 -0.105497 9.175466 15.969536 11 6 0 4.868295 7.561546 1.427244 12 6 0 4.674139 6.022874 2.823593 13 6 0 4.422064 7.484909 4.853766 14 6 0 2.921185 7.294568 5.179194 15 6 0 2.066610 8.088718 4.133494 16 6 0 1.309869 7.388245 3.190520 17 6 0 0.633943 8.094754 2.203814 18 6 0 0.635120 9.495014 2.176625 19 6 0 1.423475 10.149976 3.093848 20 6 0 2.147761 9.478453 4.036151 21 6 0 2.567374 7.821889 6.508828 22 6 0 2.206581 7.097828 7.633821 23 6 0 1.755217 5.482470 9.397241 24 6 0 1.645911 6.824806 9.770338 25 6 0 1.277089 7.307649 11.108632 26 6 0 1.214127 6.443063 12.210344 27 6 0 0.858193 6.919461 13.462923 28 6 0 0.561239 8.279283 13.629788 29 6 0 0.626834 9.153937 12.535808 30 6 0 0.983239 8.667227 11.287922 31 6 0 0.193663 8.774278 14.920084 32 1 0 4.980597 8.082890 0.486716 33 1 0 4.574542 5.080669 3.341324 34 1 0 1.289090 6.305442 3.159198 35 1 0 -0.025549 10.008950 1.479434 36 1 0 2.580477 8.898640 6.637595 37 1 0 1.581262 4.606551 10.008034 38 1 0 1.456543 5.390787 12.101065 39 1 0 0.812606 6.248894 14.314733 40 1 0 0.396910 10.205701 12.671801 41 1 0 1.037595 9.333234 10.433440 42 1 0 4.724847 8.511771 5.047541 43 1 0 4.997090 6.802525 5.484895 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165455 0.000000 3 F 5.688324 5.453300 0.000000 4 O 2.796749 4.934582 4.253422 0.000000 5 H 2.791734 4.489977 4.579922 0.966635 0.000000 6 N 6.824613 5.040502 5.451848 4.138927 4.677934 7 N 6.491244 5.112462 3.474670 4.000607 4.634433 8 N 5.315329 5.244058 3.644609 2.866045 3.634977 9 N 2.607676 7.746317 4.758624 4.200131 4.229577 10 N 9.348743 14.774653 11.585470 11.713287 11.605189 11 C 7.237474 4.961424 4.669877 4.558074 5.107509 12 C 5.576837 5.189186 4.878613 2.997407 3.679108 13 C 4.260182 5.742792 3.001413 2.346712 3.194838 14 C 3.334735 4.910819 2.863522 1.412729 1.949575 15 C 4.567962 3.624006 2.371961 2.466287 2.536929 16 C 5.097007 2.351227 3.640181 2.778676 2.516812 17 C 6.406745 1.344975 4.109681 4.166929 3.852463 18 C 7.146384 2.375868 3.642439 5.061290 4.852553 19 C 6.762013 3.608052 2.376078 4.860782 4.831302 20 C 5.584820 4.095090 1.365156 3.766719 3.890701 21 C 2.823625 5.860911 2.881604 2.397281 2.674116 22 C 1.780508 6.743333 4.198184 2.863848 2.961621 23 C 1.694920 8.524192 6.625972 4.440642 4.363863 24 C 2.562654 8.664998 6.084709 4.896417 4.853147 25 C 3.992747 9.902926 7.081929 6.353115 6.284651 26 C 4.685434 11.029331 8.426872 7.304885 7.223696 27 C 6.063819 12.208640 9.440632 8.644296 8.550835 28 C 6.765335 12.376673 9.300176 9.129613 9.034892 29 C 6.313977 11.392172 8.104710 8.395566 8.311928 30 C 5.004136 10.122964 6.905832 7.010806 6.941143 31 C 8.189577 13.690386 10.542736 10.554065 10.451169 32 H 8.271104 5.178814 5.210879 5.570592 6.054084 33 H 5.033237 5.597536 5.503463 2.682228 3.360297 34 H 4.796107 2.563125 4.533755 2.419282 2.018535 35 H 8.148219 2.607292 4.547200 6.105579 5.836329 36 H 3.770647 6.150396 2.214991 3.379606 3.634329 37 H 2.430164 9.298133 7.695341 5.218209 5.097698 38 H 4.396481 11.095207 8.802491 7.149828 7.074876 39 H 6.755083 13.096457 10.463326 9.433305 9.335007 40 H 7.149758 11.719945 8.245173 9.026992 8.944356 41 H 4.952212 9.400893 5.974354 6.573748 6.518824 42 H 4.898756 6.199104 2.364933 3.300611 4.064140 43 H 3.909533 6.613836 3.928946 2.496444 3.443185 6 7 8 9 10 6 N 0.000000 7 N 2.263910 0.000000 8 N 2.188691 1.351466 0.000000 9 N 7.964980 6.877934 6.027133 0.000000 10 N 15.542076 14.297952 13.531484 7.600146 0.000000 11 C 1.359567 1.319962 2.079048 7.939274 15.453854 12 C 1.318631 2.208333 1.347858 6.791301 14.338744 13 C 3.586536 2.423694 1.437702 4.681832 12.120938 14 C 4.251601 3.340011 2.457484 3.772805 11.363541 15 C 4.222120 3.147228 2.839454 4.670482 12.082672 16 C 4.044742 3.636045 3.388541 5.632899 12.980781 17 C 4.624868 4.180781 4.332802 6.710778 13.827864 18 C 5.347008 4.372430 4.824928 6.960220 13.816477 19 C 5.423830 3.924328 4.406802 6.211597 13.002721 20 C 4.904264 3.280049 3.450562 5.075828 12.148031 21 C 5.695990 4.540503 3.755139 2.377901 9.923780 22 C 6.697261 5.793799 4.847678 1.339191 8.896428 23 C 8.472812 7.955066 6.834086 2.308470 7.765020 24 C 8.850814 7.978817 7.006612 1.342992 6.857338 25 C 10.270968 9.277386 8.366233 2.435496 5.387826 26 C 11.274644 10.433258 9.436674 3.712164 4.831041 27 C 12.593220 11.652583 10.705927 4.854168 3.507330 28 C 12.992985 11.840694 11.018479 5.056384 2.592702 29 C 12.139425 10.841366 10.122901 4.214757 3.511020 30 C 10.768478 9.523813 8.773576 2.830711 4.833338 31 C 14.396905 13.189376 12.400322 6.454473 1.162669 32 H 2.151033 2.098176 3.120976 8.863488 16.333395 33 H 2.150009 3.233363 2.132804 6.612745 14.076287 34 H 3.875128 4.035846 3.524361 5.827705 13.201768 35 H 6.144210 5.260542 5.828015 7.895718 14.514274 36 H 6.190566 4.680198 4.162834 2.552582 9.714742 37 H 9.214442 8.867515 7.691463 3.344596 7.698029 38 H 11.123148 10.483963 9.393845 4.066527 5.632835 39 H 13.398130 12.554175 11.556691 5.818637 3.485126 40 H 12.635524 11.194570 10.586663 4.857130 3.491254 41 H 10.164279 8.784961 8.144331 2.469015 5.655079 42 H 4.210955 2.493752 2.049664 4.760640 11.960882 43 H 4.010128 3.242164 2.081624 4.622269 11.899368 11 12 13 14 15 11 C 0.000000 12 C 2.086863 0.000000 13 C 3.456306 2.514496 0.000000 14 C 4.235522 3.199830 1.547505 0.000000 15 C 3.930793 3.575298 2.536047 1.566672 0.000000 16 C 3.975119 3.649271 3.530083 2.561238 1.397325 17 C 4.337869 4.582576 4.663048 3.837273 2.403381 18 C 4.713771 5.365444 5.054557 4.368464 2.802886 19 C 4.619992 5.260497 4.380802 3.839943 2.396513 20 C 4.228739 4.449035 3.132917 2.583426 1.395502 21 C 5.584310 4.610409 2.508517 1.473491 2.442166 22 C 6.769147 5.512047 3.575877 2.564090 3.640569 23 C 8.805377 7.212835 5.636044 4.736570 5.881881 24 C 8.974061 7.620402 5.684667 4.788069 5.792104 25 C 10.329110 9.046130 7.003259 6.153166 7.063000 26 C 11.440244 10.012958 8.092931 7.285340 8.286761 27 C 12.702392 11.338459 9.334800 8.544987 9.479751 28 C 12.960245 11.780542 9.620580 8.829017 9.616759 29 C 11.996912 10.977766 8.729444 7.927235 8.591072 30 C 10.655946 9.605218 7.390654 6.554112 7.259078 31 C 14.331072 13.189768 10.994207 10.223201 10.969432 32 H 1.081205 3.130267 4.443047 5.184784 4.668013 33 H 3.147180 1.079683 2.844486 3.318540 3.995699 34 H 4.169913 3.413361 3.752096 2.778937 2.175744 35 H 5.471949 6.307347 6.126839 5.453378 3.886960 36 H 5.845484 5.215367 2.927819 2.194552 2.681521 37 H 9.652282 7.949091 6.551456 5.686697 6.846260 38 H 11.414145 9.839916 8.105739 7.326790 8.434050 39 H 13.574205 12.124719 10.201265 9.433854 10.421857 40 H 12.386481 11.522931 9.204686 8.425308 8.953893 41 H 9.946090 9.060502 6.782602 5.942320 6.503615 42 H 3.745671 3.338131 1.087967 2.179934 2.842653 43 H 4.130040 2.791895 1.092990 2.155213 3.473944 16 17 18 19 20 16 C 0.000000 17 C 1.389109 0.000000 18 C 2.433464 1.400524 0.000000 19 C 2.765757 2.374755 1.375419 0.000000 20 C 2.405437 2.750223 2.397122 1.365089 0.000000 21 C 3.574987 4.727131 5.030004 4.288425 3.005731 22 C 4.542175 5.740386 6.164169 5.526320 4.314402 23 C 6.507972 7.734771 8.336212 7.850378 6.698005 24 C 6.612442 7.738807 8.112718 7.462021 6.338344 25 C 7.918590 8.962643 9.218321 8.505117 7.449192 26 C 9.069717 10.158511 10.503579 9.843553 8.769419 27 C 10.293009 11.322506 11.578591 10.875361 9.852688 28 C 10.503937 11.427695 11.517743 10.735407 9.797598 29 C 9.535125 10.386146 10.364800 9.527714 8.640758 30 C 8.204292 9.108829 9.155444 8.338777 7.389343 31 C 11.863796 12.742022 12.771456 11.969329 11.080359 32 H 4.611652 4.673540 4.871659 4.870637 4.750899 33 H 4.000717 5.089889 6.030092 5.973973 5.070756 34 H 1.083455 2.131576 3.400955 3.847438 3.402112 35 H 3.402830 2.150302 1.089353 2.173912 3.397279 36 H 3.972161 4.908528 4.903094 3.932256 2.700174 37 H 7.368173 8.600630 9.280260 8.863432 7.727855 38 H 9.132862 10.292896 10.770977 10.187293 9.068057 39 H 11.193458 12.252081 12.565925 11.895371 10.856424 40 H 9.933088 10.681341 10.521908 9.632970 8.841314 41 H 7.504465 8.332077 8.268201 7.394969 6.494526 42 H 4.046345 4.999619 5.092621 4.171293 2.932364 43 H 4.382102 5.610027 6.100896 5.449152 4.168709 21 22 23 24 25 21 C 0.000000 22 C 1.385656 0.000000 23 C 3.804656 2.433673 0.000000 24 C 3.532806 2.225668 1.397504 0.000000 25 C 4.804943 3.603095 2.547302 1.469761 0.000000 26 C 6.019943 4.728451 3.021435 2.507148 1.401871 27 C 7.217694 5.985683 4.404472 3.776856 2.422571 28 C 7.412277 6.328871 5.211737 4.264665 2.795127 29 C 6.470281 5.545508 4.960194 3.756487 2.422486 30 C 5.105274 4.160774 3.783293 2.477239 1.402478 31 C 8.791517 7.742865 6.616362 5.694677 4.225160 32 H 6.492889 7.729593 9.826633 9.944272 11.275729 33 H 4.645007 5.301104 6.692097 7.276752 8.727182 34 H 3.892768 4.635937 6.309337 6.641102 8.012370 35 H 6.066407 7.164741 9.292568 9.037236 10.085403 36 H 1.084502 2.091694 4.468436 3.871470 4.921407 37 H 4.853376 3.497767 1.081925 2.231890 2.932537 38 H 6.198171 4.840746 2.721815 2.743093 2.165985 39 H 8.153875 6.877386 5.065338 4.655920 3.408194 40 H 6.955265 6.189913 5.905646 4.626980 3.408360 41 H 4.475150 3.768479 4.051799 2.664951 2.148543 42 H 2.695550 3.876821 6.075793 5.884770 7.076283 43 H 2.826847 3.534406 5.249642 5.440214 6.761655 26 27 28 29 30 26 C 0.000000 27 C 1.386578 0.000000 28 C 2.410972 1.401835 0.000000 29 C 2.792790 2.430217 1.402182 0.000000 30 C 2.418900 2.793018 2.410999 1.386048 0.000000 31 C 3.717338 2.450564 1.430034 2.452866 3.718533 32 H 12.422511 13.664909 13.867575 12.856244 11.531972 33 H 9.581650 10.937969 11.497400 10.803446 9.429172 34 H 9.052502 10.330994 10.679844 9.822083 8.470403 35 H 11.375622 12.406851 12.286869 11.108557 9.951096 36 H 6.241178 7.312217 7.304224 6.218586 4.922425 37 H 2.890975 4.220029 5.257995 5.289546 4.299400 38 H 1.085354 2.132962 3.388506 3.877979 3.408853 39 H 2.151133 1.085043 2.157502 3.411504 3.878019 40 H 3.877916 3.411455 2.157737 1.085157 2.150768 41 H 3.397299 3.877661 3.399172 2.149610 1.084740 42 H 8.240780 9.397081 9.541732 8.560388 7.277786 43 H 7.724745 8.988497 9.391319 8.622277 7.298168 31 32 33 34 35 31 C 0.000000 32 H 15.222183 0.000000 33 H 12.919076 4.162571 0.000000 34 H 12.067044 4.891698 3.511045 0.000000 35 H 13.499020 5.454970 6.993957 4.273857 0.000000 36 H 8.620439 6.652769 5.423891 4.526765 5.884793 37 H 6.589660 10.690926 7.323219 7.062446 10.222758 38 H 4.581457 12.432195 9.303287 8.990085 11.676604 39 H 2.669663 14.558494 11.659014 11.165849 13.400948 40 H 2.673024 13.190633 11.435749 10.319768 11.202065 41 H 4.599416 10.772555 8.994021 7.883233 9.042183 42 H 10.865894 4.588079 3.834870 4.498683 6.126924 43 H 10.769564 5.159592 2.781767 4.405136 7.179957 36 37 38 39 40 36 H 0.000000 37 H 5.548001 0.000000 38 H 6.589216 2.238607 0.000000 39 H 8.311737 4.672877 2.459945 0.000000 40 H 6.548894 6.312593 4.963060 4.304457 0.000000 41 H 4.120412 4.776827 4.301091 4.962682 2.486350 42 H 2.697455 7.052614 8.377026 10.310533 8.929154 43 H 3.400358 6.078567 7.635587 9.786851 9.186669 41 42 43 41 H 0.000000 42 H 6.578643 0.000000 43 H 6.824236 1.785194 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3404937 0.0578820 0.0550408 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2816.3921137571 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2816.3471918537 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 : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.99D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-15847.chk" B after Tr= -0.000090 0.000053 -0.000030 Rot= 1.000000 -0.000001 0.000000 0.000003 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2833. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2763 94. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 215. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2644 583. Error on total polarization charges = 0.00602 SCF Done: E(RAPFD) = -1753.57757939 A.U. after 6 cycles NFock= 6 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 0.000000995 -0.000000374 -0.000000701 2 9 -0.000000658 -0.000000287 0.000000838 3 9 0.000000072 0.000001060 0.000001025 4 8 -0.000001007 0.000000120 0.000000558 5 1 0.000001297 0.000000063 -0.000000210 6 7 -0.000000096 0.000000502 0.000001125 7 7 -0.000000522 0.000000492 -0.000000466 8 7 0.000000677 0.000001144 0.000001320 9 7 -0.000000097 -0.000000211 0.000001086 10 7 0.000000540 -0.000000610 0.000000490 11 6 -0.000001038 0.000000440 -0.000000926 12 6 -0.000000883 0.000000137 -0.000002114 13 6 0.000000412 0.000001539 -0.000001262 14 6 -0.000000591 -0.000002130 0.000000058 15 6 -0.000000777 0.000002915 -0.000000974 16 6 -0.000000403 -0.000001063 0.000000822 17 6 -0.000000729 -0.000000869 -0.000000545 18 6 -0.000001452 -0.000000198 -0.000000292 19 6 -0.000000663 0.000000368 0.000000873 20 6 -0.000002119 -0.000002072 -0.000001286 21 6 0.000000665 0.000001658 0.000000578 22 6 0.000000001 -0.000000772 -0.000001272 23 6 0.000000438 -0.000000960 0.000001186 24 6 0.000001134 0.000000766 -0.000001629 25 6 0.000000429 -0.000000857 0.000000548 26 6 0.000000685 -0.000000393 0.000001124 27 6 0.000001283 -0.000001502 -0.000000409 28 6 0.000000130 0.000000337 0.000001269 29 6 0.000000525 -0.000000626 -0.000000652 30 6 -0.000000117 0.000001037 0.000000767 31 6 0.000001101 -0.000000863 -0.000000730 32 1 -0.000000878 0.000000756 0.000000013 33 1 0.000000502 0.000000768 -0.000000750 34 1 0.000000148 -0.000000012 0.000000054 35 1 -0.000000789 -0.000000280 0.000000242 36 1 -0.000000434 -0.000000141 0.000000247 37 1 0.000001033 0.000000270 -0.000000147 38 1 0.000001096 0.000000077 0.000000110 39 1 0.000001185 -0.000000328 0.000000023 40 1 0.000000074 -0.000000521 0.000000174 41 1 -0.000000003 -0.000000484 0.000000331 42 1 -0.000000833 0.000000329 -0.000000050 43 1 -0.000000335 0.000000775 -0.000000446 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002915 RMS 0.000000867 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001636 RMS 0.000000348 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 24 DE= -3.46D-11 DEPred=-7.73D-11 R= 4.47D-01 Trust test= 4.47D-01 RLast= 2.14D-04 DXMaxT set to 1.26D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 0 ITU= 1 -1 0 0 Eigenvalues --- 0.00073 0.00247 0.00574 0.00604 0.00985 Eigenvalues --- 0.01280 0.01356 0.01544 0.01570 0.01794 Eigenvalues --- 0.01826 0.01857 0.01992 0.02022 0.02060 Eigenvalues --- 0.02062 0.02124 0.02129 0.02162 0.02166 Eigenvalues --- 0.02167 0.02194 0.02195 0.02200 0.02212 Eigenvalues --- 0.02262 0.02317 0.02409 0.02462 0.02485 Eigenvalues --- 0.02570 0.03466 0.04656 0.05343 0.05511 Eigenvalues --- 0.05703 0.06186 0.06450 0.07283 0.07450 Eigenvalues --- 0.08214 0.08274 0.09362 0.12651 0.14088 Eigenvalues --- 0.15507 0.15831 0.15877 0.15960 0.15985 Eigenvalues --- 0.16002 0.16010 0.16015 0.16071 0.16209 Eigenvalues --- 0.16334 0.16664 0.19599 0.21684 0.22061 Eigenvalues --- 0.22964 0.23079 0.23476 0.23610 0.23936 Eigenvalues --- 0.24062 0.24527 0.24897 0.24957 0.24974 Eigenvalues --- 0.25043 0.25180 0.25900 0.26120 0.26856 Eigenvalues --- 0.27498 0.29635 0.32944 0.34271 0.34469 Eigenvalues --- 0.34794 0.34928 0.35083 0.35277 0.35299 Eigenvalues --- 0.35329 0.35405 0.35458 0.35550 0.35786 Eigenvalues --- 0.35950 0.36361 0.36820 0.38079 0.39830 Eigenvalues --- 0.41152 0.41281 0.41505 0.42185 0.42339 Eigenvalues --- 0.43788 0.44096 0.44794 0.45420 0.45999 Eigenvalues --- 0.46161 0.46515 0.47190 0.48641 0.48706 Eigenvalues --- 0.49910 0.51416 0.52117 0.52365 0.53558 Eigenvalues --- 0.54274 0.54491 0.56086 0.56629 0.60467 Eigenvalues --- 0.62988 0.68089 1.26471 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-7.38616689D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.30953891D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004688 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36467 0.00000 0.00000 -0.00000 -0.00000 3.36467 R2 3.20294 0.00000 0.00000 0.00000 0.00000 3.20294 R3 2.54163 -0.00000 0.00000 0.00000 0.00000 2.54164 R4 2.57977 0.00000 0.00000 0.00000 0.00000 2.57977 R5 1.82668 -0.00000 0.00000 0.00000 0.00000 1.82668 R6 2.66967 -0.00000 0.00000 -0.00000 -0.00000 2.66967 R7 2.56921 -0.00000 0.00000 -0.00000 -0.00000 2.56921 R8 2.49185 -0.00000 0.00000 -0.00000 -0.00000 2.49185 R9 2.55390 -0.00000 0.00000 -0.00000 -0.00000 2.55390 R10 2.49437 0.00000 0.00000 0.00000 0.00000 2.49437 R11 2.54708 0.00000 0.00000 0.00000 0.00000 2.54708 R12 2.71686 -0.00000 0.00000 -0.00000 -0.00000 2.71686 R13 2.53070 0.00000 0.00000 0.00000 0.00000 2.53071 R14 2.53789 -0.00000 0.00000 -0.00000 -0.00000 2.53788 R15 2.19713 0.00000 0.00000 -0.00000 -0.00000 2.19713 R16 2.04318 -0.00000 0.00000 -0.00000 -0.00000 2.04318 R17 2.04031 -0.00000 0.00000 -0.00000 -0.00000 2.04031 R18 2.92436 0.00000 0.00000 0.00000 0.00000 2.92436 R19 2.05596 -0.00000 0.00000 -0.00000 -0.00000 2.05596 R20 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R21 2.96058 0.00000 0.00000 0.00001 0.00001 2.96059 R22 2.78449 0.00000 0.00000 0.00000 0.00000 2.78450 R23 2.64056 -0.00000 0.00000 -0.00000 -0.00000 2.64056 R24 2.63712 -0.00000 0.00000 -0.00000 -0.00000 2.63711 R25 2.62503 0.00000 0.00000 0.00000 0.00000 2.62504 R26 2.04743 -0.00000 0.00000 -0.00000 -0.00000 2.04743 R27 2.64661 0.00000 0.00000 -0.00000 -0.00000 2.64661 R28 2.59917 0.00000 0.00000 0.00000 0.00000 2.59917 R29 2.05858 -0.00000 0.00000 -0.00000 -0.00000 2.05858 R30 2.57964 -0.00000 0.00000 0.00000 0.00000 2.57964 R31 2.61851 -0.00000 0.00000 -0.00000 -0.00000 2.61851 R32 2.04941 -0.00000 0.00000 -0.00000 -0.00000 2.04941 R33 2.64090 0.00000 0.00000 0.00000 0.00000 2.64090 R34 2.04454 -0.00000 0.00000 -0.00000 -0.00000 2.04454 R35 2.77745 0.00000 0.00000 0.00000 0.00000 2.77745 R36 2.64915 0.00000 0.00000 0.00000 0.00000 2.64915 R37 2.65030 0.00000 0.00000 0.00000 0.00000 2.65030 R38 2.62025 -0.00000 0.00000 -0.00000 -0.00000 2.62025 R39 2.05102 -0.00000 0.00000 -0.00000 -0.00000 2.05102 R40 2.64908 0.00000 0.00000 0.00000 0.00000 2.64909 R41 2.05043 -0.00000 0.00000 0.00000 0.00000 2.05043 R42 2.64974 0.00000 0.00000 0.00000 0.00000 2.64974 R43 2.70237 -0.00000 0.00000 -0.00000 -0.00000 2.70237 R44 2.61925 -0.00000 0.00000 -0.00000 -0.00000 2.61925 R45 2.05065 -0.00000 0.00000 0.00000 0.00000 2.05065 R46 2.04986 -0.00000 0.00000 -0.00000 -0.00000 2.04986 A1 1.55088 -0.00000 0.00000 0.00000 0.00000 1.55088 A2 1.89524 0.00000 0.00000 -0.00000 -0.00000 1.89524 A3 1.78660 0.00000 0.00000 0.00000 0.00000 1.78660 A4 1.78365 0.00000 0.00000 0.00000 0.00000 1.78365 A5 1.91622 -0.00000 0.00000 -0.00000 -0.00000 1.91622 A6 2.10568 0.00000 0.00000 -0.00000 -0.00000 2.10568 A7 2.25146 0.00000 0.00000 -0.00000 -0.00000 2.25146 A8 1.95749 0.00000 0.00000 -0.00000 -0.00000 1.95749 A9 2.01259 -0.00000 0.00000 0.00000 0.00000 2.01259 A10 2.15013 0.00000 0.00000 0.00000 0.00000 2.15013 A11 2.12044 -0.00000 0.00000 -0.00000 -0.00000 2.12044 A12 1.92558 0.00000 0.00000 0.00000 0.00000 1.92558 A13 2.21851 -0.00000 0.00000 -0.00000 -0.00000 2.21851 A14 2.13909 0.00000 0.00000 0.00000 0.00000 2.13909 A15 1.93319 0.00000 0.00000 0.00000 0.00000 1.93319 A16 1.87950 0.00000 0.00000 0.00000 0.00000 1.87950 A17 1.91873 -0.00000 0.00000 -0.00000 -0.00000 1.91873 A18 1.92682 -0.00000 0.00000 -0.00000 -0.00000 1.92682 A19 1.88813 -0.00000 0.00000 -0.00000 -0.00000 1.88813 A20 1.91772 0.00000 0.00000 0.00000 0.00000 1.91772 A21 1.82900 0.00000 0.00000 0.00000 0.00000 1.82901 A22 1.94846 0.00000 0.00000 0.00000 0.00000 1.94846 A23 1.96005 -0.00000 0.00000 -0.00000 -0.00000 1.96005 A24 1.90321 -0.00000 0.00000 -0.00001 -0.00001 1.90320 A25 1.95911 -0.00000 0.00000 -0.00001 -0.00001 1.95910 A26 1.86494 0.00000 0.00000 0.00001 0.00001 1.86495 A27 2.08488 -0.00000 0.00000 -0.00000 -0.00000 2.08487 A28 2.11723 0.00000 0.00000 0.00000 0.00000 2.11724 A29 2.07561 0.00000 0.00000 0.00000 0.00000 2.07561 A30 2.08049 -0.00000 0.00000 -0.00000 -0.00000 2.08049 A31 2.13045 0.00000 0.00000 0.00000 0.00000 2.13045 A32 2.06967 0.00000 0.00000 0.00000 0.00000 2.06967 A33 2.07026 -0.00000 0.00000 -0.00000 -0.00000 2.07026 A34 2.09153 0.00000 0.00000 -0.00000 -0.00000 2.09153 A35 2.11986 -0.00000 0.00000 0.00000 0.00000 2.11986 A36 2.05289 -0.00000 0.00000 0.00000 0.00000 2.05289 A37 2.07557 0.00000 0.00000 0.00000 0.00000 2.07557 A38 2.15287 -0.00000 0.00000 -0.00000 -0.00000 2.15287 A39 2.12962 -0.00000 0.00000 -0.00000 -0.00000 2.12962 A40 2.06734 -0.00000 0.00000 0.00000 0.00000 2.06734 A41 2.11154 -0.00000 0.00000 -0.00000 -0.00000 2.11154 A42 2.10272 0.00000 0.00000 -0.00000 -0.00000 2.10272 A43 2.22451 -0.00000 0.00000 -0.00000 -0.00000 2.22451 A44 2.04829 0.00000 0.00000 0.00000 0.00000 2.04829 A45 2.01037 0.00000 0.00000 0.00000 0.00000 2.01037 A46 1.96608 -0.00000 0.00000 0.00000 0.00000 1.96608 A47 2.19468 0.00000 0.00000 0.00000 0.00000 2.19468 A48 2.12114 -0.00000 0.00000 -0.00000 -0.00000 2.12113 A49 1.94722 -0.00000 0.00000 -0.00000 -0.00000 1.94722 A50 2.10342 0.00000 0.00000 0.00000 0.00000 2.10343 A51 2.23234 -0.00000 0.00000 -0.00000 -0.00000 2.23234 A52 2.00302 0.00000 0.00000 0.00000 0.00000 2.00302 A53 2.09262 0.00000 0.00000 0.00000 0.00000 2.09262 A54 2.18740 -0.00000 0.00000 -0.00000 -0.00000 2.18740 A55 2.12263 0.00000 0.00000 -0.00000 -0.00000 2.12263 A56 2.07996 0.00000 0.00000 0.00000 0.00000 2.07996 A57 2.08059 -0.00000 0.00000 0.00000 0.00000 2.08059 A58 2.10548 0.00000 0.00000 0.00000 0.00000 2.10548 A59 2.10457 -0.00000 0.00000 -0.00000 -0.00000 2.10457 A60 2.07304 -0.00000 0.00000 0.00000 0.00000 2.07305 A61 2.08885 -0.00000 0.00000 -0.00000 -0.00000 2.08885 A62 2.10323 0.00000 0.00000 0.00000 0.00000 2.10323 A63 2.09110 0.00000 0.00000 0.00000 0.00000 2.09110 A64 2.09706 -0.00000 0.00000 0.00000 0.00000 2.09706 A65 2.09165 -0.00000 0.00000 -0.00000 -0.00000 2.09165 A66 2.09447 0.00000 0.00000 -0.00000 -0.00000 2.09447 A67 2.08911 0.00000 0.00000 0.00000 0.00000 2.08911 A68 2.09082 0.00000 0.00000 -0.00000 -0.00000 2.09082 A69 2.10326 -0.00000 0.00000 -0.00000 -0.00000 2.10326 A70 2.10526 -0.00000 0.00000 -0.00000 -0.00000 2.10526 A71 2.07601 -0.00000 0.00000 0.00000 0.00000 2.07601 A72 2.10191 0.00000 0.00000 0.00000 0.00000 2.10191 A73 3.14049 -0.00000 0.00000 -0.00000 -0.00000 3.14049 A74 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14111 D1 -0.00590 0.00000 0.00000 -0.00000 -0.00000 -0.00590 D2 3.08148 -0.00000 0.00000 -0.00001 -0.00001 3.08148 D3 -0.00180 -0.00000 0.00000 0.00000 0.00000 -0.00179 D4 3.12016 -0.00000 0.00000 -0.00001 -0.00001 3.12015 D5 -2.88424 0.00000 0.00000 0.00000 0.00000 -2.88424 D6 -0.82656 -0.00000 0.00000 -0.00000 -0.00000 -0.82656 D7 1.26765 0.00000 0.00000 0.00001 0.00001 1.26766 D8 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0.00000 0.00000 0.00000 0.01223 D27 -3.07775 0.00000 0.00000 0.00001 0.00001 -3.07774 D28 -0.01394 -0.00000 0.00000 -0.00000 -0.00000 -0.01394 D29 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D30 1.20750 -0.00000 0.00000 -0.00001 -0.00001 1.20749 D31 -0.88074 -0.00000 0.00000 -0.00001 -0.00001 -0.88075 D32 -2.94378 -0.00000 0.00000 -0.00001 -0.00001 -2.94379 D33 -2.99549 0.00000 0.00000 -0.00000 -0.00000 -2.99549 D34 1.19946 0.00000 0.00000 -0.00000 -0.00000 1.19946 D35 -0.86358 0.00000 0.00000 -0.00001 -0.00001 -0.86359 D36 -0.89653 0.00000 0.00000 -0.00000 -0.00000 -0.89653 D37 -2.98477 -0.00000 0.00000 -0.00000 -0.00000 -2.98477 D38 1.23538 -0.00000 0.00000 -0.00001 -0.00001 1.23537 D39 -0.08883 -0.00000 0.00000 -0.00001 -0.00001 -0.08884 D40 -3.11703 -0.00000 0.00000 -0.00001 -0.00001 -3.11704 D41 1.92377 0.00000 0.00000 -0.00001 -0.00001 1.92376 D42 -1.10444 0.00000 0.00000 -0.00000 -0.00000 -1.10444 D43 -2.23813 -0.00000 0.00000 -0.00002 -0.00002 -2.23815 D44 1.01685 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0.00001 -3.12732 D63 -3.10650 -0.00000 0.00000 -0.00001 -0.00001 -3.10651 D64 0.09828 -0.00000 0.00000 -0.00001 -0.00001 0.09827 D65 0.09528 -0.00000 0.00000 -0.00001 -0.00001 0.09527 D66 -2.98312 -0.00000 0.00000 -0.00001 -0.00001 -2.98313 D67 -0.04113 0.00000 0.00000 0.00001 0.00001 -0.04112 D68 3.03424 0.00000 0.00000 0.00001 0.00001 3.03425 D69 3.03388 0.00000 0.00000 0.00000 0.00000 3.03389 D70 -0.04631 0.00000 0.00000 -0.00000 -0.00000 -0.04631 D71 0.07531 0.00000 0.00000 0.00000 0.00000 0.07531 D72 -3.12499 0.00000 0.00000 -0.00001 -0.00001 -3.12499 D73 -3.07263 0.00000 0.00000 0.00000 0.00000 -3.07262 D74 0.01027 -0.00000 0.00000 -0.00000 -0.00000 0.01026 D75 0.00932 0.00000 0.00000 0.00000 0.00000 0.00932 D76 3.13316 0.00000 0.00000 -0.00000 -0.00000 3.13316 D77 -3.11083 0.00000 0.00000 0.00001 0.00001 -3.11082 D78 0.01301 0.00000 0.00000 0.00000 0.00000 0.01301 D79 -2.97008 0.00000 0.00000 0.00006 0.00006 -2.97002 D80 0.16956 0.00000 0.00000 0.00006 0.00006 0.16962 D81 0.19011 0.00000 0.00000 0.00006 0.00006 0.19017 D82 -2.95343 0.00000 0.00000 0.00006 0.00006 -2.95337 D83 -3.13670 0.00000 0.00000 0.00000 0.00000 -3.13670 D84 0.01975 0.00000 0.00000 0.00001 0.00001 0.01975 D85 0.00684 0.00000 0.00000 0.00000 0.00000 0.00685 D86 -3.11990 0.00000 0.00000 0.00001 0.00001 -3.11989 D87 3.13706 -0.00000 0.00000 -0.00000 -0.00000 3.13706 D88 -0.00283 0.00000 0.00000 -0.00000 -0.00000 -0.00283 D89 -0.00643 -0.00000 0.00000 -0.00000 -0.00000 -0.00643 D90 3.13686 -0.00000 0.00000 -0.00000 -0.00000 3.13686 D91 -0.00241 0.00000 0.00000 0.00000 0.00000 -0.00241 D92 -3.13883 0.00000 0.00000 0.00000 0.00000 -3.13883 D93 3.12460 -0.00000 0.00000 -0.00000 -0.00000 3.12460 D94 -0.01182 -0.00000 0.00000 -0.00000 -0.00000 -0.01183 D95 -0.00252 -0.00000 0.00000 -0.00000 -0.00000 -0.00253 D96 3.14151 -0.00000 0.00000 -0.00000 -0.00000 3.14151 D97 3.13394 -0.00000 0.00000 -0.00000 -0.00000 3.13393 D98 -0.00521 -0.00000 0.00000 -0.00000 -0.00000 -0.00521 D99 0.00293 0.00000 0.00000 0.00000 0.00000 0.00293 D100 -3.14033 0.00000 0.00000 0.00000 0.00000 -3.14033 D101 -3.14111 -0.00000 0.00000 0.00000 0.00000 -3.14111 D102 -0.00118 -0.00000 0.00000 -0.00000 -0.00000 -0.00118 D103 0.00159 0.00000 0.00000 0.00000 0.00000 0.00159 D104 3.14145 -0.00000 0.00000 -0.00000 -0.00000 3.14145 D105 -3.13832 0.00000 0.00000 0.00000 0.00000 -3.13832 D106 0.00154 -0.00000 0.00000 0.00000 0.00000 0.00154 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000260 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-7.356412D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.188531 5.322368 7.766490 2 9 0 -0.089114 7.408578 1.300874 3 9 0 3.018617 10.138001 4.854852 4 8 0 2.704180 5.902170 5.079540 5 1 0 1.751910 5.740677 5.041018 6 7 0 4.800946 6.207077 1.524089 7 7 0 4.796715 8.213465 2.572745 8 7 0 4.682208 7.207005 3.467388 9 7 0 1.888452 7.704205 8.784714 10 7 0 -0.105483 9.175442 15.969554 11 6 0 4.868278 7.561518 1.427256 12 6 0 4.674119 6.022855 2.823614 13 6 0 4.422045 7.484904 4.853777 14 6 0 2.921161 7.294573 5.179196 15 6 0 2.066607 8.088733 4.133482 16 6 0 1.309881 7.388262 3.190496 17 6 0 0.633980 8.094775 2.203773 18 6 0 0.635174 9.495034 2.176577 19 6 0 1.423509 10.149993 3.093820 20 6 0 2.147769 9.478467 4.036140 21 6 0 2.567356 7.821897 6.508831 22 6 0 2.206563 7.097834 7.633821 23 6 0 1.755207 5.482473 9.397243 24 6 0 1.645908 6.824810 9.770341 25 6 0 1.277093 7.307651 11.108640 26 6 0 1.214203 6.443072 12.210362 27 6 0 0.858273 6.919464 13.462944 28 6 0 0.561250 8.279272 13.629801 29 6 0 0.626774 9.153919 12.535811 30 6 0 0.983176 8.667215 11.287922 31 6 0 0.193678 8.774261 14.920100 32 1 0 4.980580 8.082856 0.486726 33 1 0 4.574522 5.080652 3.341348 34 1 0 1.289098 6.305459 3.159174 35 1 0 -0.025466 10.008976 1.479362 36 1 0 2.580463 8.898647 6.637601 37 1 0 1.581247 4.606556 10.008036 38 1 0 1.456678 5.390809 12.101088 39 1 0 0.812743 6.248904 14.314762 40 1 0 0.396797 10.205672 12.671798 41 1 0 1.037478 9.333216 10.433432 42 1 0 4.724830 8.511765 5.047551 43 1 0 4.997061 6.802519 5.484913 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165482 0.000000 3 F 5.688322 5.453302 0.000000 4 O 2.796742 4.934580 4.253424 0.000000 5 H 2.791741 4.489982 4.579920 0.966635 0.000000 6 N 6.824587 5.040447 5.451866 4.138916 4.677920 7 N 6.491229 5.112418 3.474692 4.000601 4.634424 8 N 5.315314 5.244037 3.644629 2.866046 3.634979 9 N 2.607676 7.746356 4.758619 4.200125 4.229580 10 N 9.348741 14.774717 11.585471 11.713280 11.605190 11 C 7.237453 4.961360 4.669895 4.558062 5.107493 12 C 5.576814 5.189156 4.878631 2.997403 3.679104 13 C 4.260170 5.742778 3.001422 2.346716 3.194841 14 C 3.334731 4.910818 2.863525 1.412727 1.949573 15 C 4.567974 3.624005 2.371961 2.466289 2.536931 16 C 5.097025 2.351227 3.640182 2.778674 2.516815 17 C 6.406769 1.344975 4.109682 4.166927 3.852467 18 C 7.146411 2.375867 3.642440 5.061290 4.852558 19 C 6.762032 3.608052 2.376078 4.860782 4.831304 20 C 5.584830 4.095090 1.365156 3.766719 3.890701 21 C 2.823626 5.860928 2.881600 2.397278 2.674117 22 C 1.780507 6.743360 4.198180 2.863841 2.961623 23 C 1.694921 8.524235 6.625969 4.440636 4.363872 24 C 2.562654 8.665043 6.084703 4.896409 4.853152 25 C 3.992748 9.902979 7.081925 6.353109 6.284656 26 C 4.685434 11.029405 8.426858 7.304877 7.223710 27 C 6.063818 12.208715 9.440621 8.644288 8.550846 28 C 6.765334 12.376733 9.300175 9.129607 9.034895 29 C 6.313976 11.392213 8.104718 8.395562 8.311924 30 C 5.004136 10.122999 6.905840 7.010802 6.941138 31 C 8.189575 13.690448 10.542736 10.554058 10.451172 32 H 8.271082 5.178733 5.210896 5.570577 6.054064 33 H 5.033216 5.597524 5.503482 2.682235 3.360305 34 H 4.796124 2.563127 4.533755 2.419278 2.018541 35 H 8.148255 2.607293 4.547199 6.105580 5.836337 36 H 3.770646 6.150414 2.214988 3.379605 3.634330 37 H 2.430166 9.298178 7.695338 5.218205 5.097708 38 H 4.396480 11.095291 8.802467 7.149817 7.074897 39 H 6.755082 13.096545 10.463311 9.433297 9.335024 40 H 7.149757 11.719973 8.245191 9.026989 8.944346 41 H 4.952212 9.400907 5.974374 6.573745 6.518810 42 H 4.898745 6.199086 2.364940 3.300612 4.064139 43 H 3.909512 6.613824 3.928952 2.496449 3.443190 6 7 8 9 10 6 N 0.000000 7 N 2.263910 0.000000 8 N 2.188691 1.351466 0.000000 9 N 7.964966 6.877929 6.027125 0.000000 10 N 15.542062 14.297953 13.531478 7.600148 0.000000 11 C 1.359567 1.319962 2.079048 7.939264 15.453850 12 C 1.318630 2.208333 1.347859 6.791288 14.338729 13 C 3.586534 2.423693 1.437701 4.681822 12.120930 14 C 4.251593 3.340008 2.457486 3.772804 11.363542 15 C 4.222105 3.147213 2.839453 4.670499 12.082695 16 C 4.044706 3.636013 3.388527 5.632925 12.980817 17 C 4.624822 4.180740 4.332783 6.710814 13.827920 18 C 5.346967 4.372390 4.824910 6.960263 13.816546 19 C 5.423811 3.924306 4.406796 6.211629 13.002773 20 C 4.904258 3.280042 3.450565 5.075845 12.148059 21 C 5.695982 4.540500 3.755138 2.377900 9.923782 22 C 6.697245 5.793791 4.847669 1.339192 8.896430 23 C 8.472787 7.955053 6.834071 2.308470 7.765016 24 C 8.850793 7.978806 7.006598 1.342991 6.857338 25 C 10.270950 9.277378 8.366221 2.435497 5.387825 26 C 11.274611 10.433233 9.436644 3.712160 4.831040 27 C 12.593189 11.652562 10.705900 4.854166 3.507330 28 C 12.992970 11.840692 11.018470 5.056386 2.592701 29 C 12.139423 10.841381 10.122909 4.214763 3.511020 30 C 10.768477 9.523828 8.773586 2.830719 4.833338 31 C 14.396890 13.189375 12.400314 6.454475 1.162669 32 H 2.151033 2.098175 3.120976 8.863478 16.333394 33 H 2.150007 3.233363 2.132806 6.612733 14.076270 34 H 3.875081 4.035810 3.524341 5.827728 13.201799 35 H 6.144159 5.260492 5.827991 7.895772 14.514367 36 H 6.190565 4.680203 4.162839 2.552580 9.714746 37 H 9.214417 8.867501 7.691448 3.344595 7.698018 38 H 11.123099 10.483919 9.393795 4.066518 5.632835 39 H 13.398091 12.554143 11.556654 5.818633 3.485126 40 H 12.635533 11.194599 10.586685 4.857139 3.491254 41 H 10.164291 8.784993 8.144359 2.469029 5.655078 42 H 4.210958 2.493756 2.049666 4.760628 11.960876 43 H 4.010130 3.242165 2.081622 4.622248 11.899346 11 12 13 14 15 11 C 0.000000 12 C 2.086862 0.000000 13 C 3.456304 2.514496 0.000000 14 C 4.235513 3.199827 1.547506 0.000000 15 C 3.930773 3.575294 2.536045 1.566675 0.000000 16 C 3.975075 3.649252 3.530072 2.561236 1.397325 17 C 4.337813 4.582551 4.663035 3.837272 2.403379 18 C 4.713718 5.365422 5.054545 4.368465 2.802885 19 C 4.619964 5.260489 4.380795 3.839945 2.396511 20 C 4.228728 4.449035 3.132915 2.583428 1.395501 21 C 5.584303 4.610404 2.508514 1.473492 2.442178 22 C 6.769134 5.512033 3.575868 2.564087 3.640582 23 C 8.805358 7.212812 5.636030 4.736568 5.881899 24 C 8.974045 7.620382 5.684652 4.788065 5.792122 25 C 10.329097 9.046112 7.003246 6.153165 7.063020 26 C 11.440217 10.012924 8.092899 7.285332 8.286784 27 C 12.702368 11.338427 9.334771 8.544981 9.479774 28 C 12.960238 11.780526 9.620569 8.829017 9.616781 29 C 11.996919 10.977765 8.729452 7.927242 8.591092 30 C 10.655952 9.605219 7.390664 6.554119 7.259096 31 C 14.331066 13.189752 10.994198 10.223202 10.969455 32 H 1.081205 3.130266 4.443045 5.184773 4.667987 33 H 3.147179 1.079683 2.844489 3.318545 3.995706 34 H 4.169862 3.413331 3.752083 2.778932 2.175744 35 H 5.471882 6.307318 6.126824 5.453381 3.886959 36 H 5.845485 5.215369 2.927819 2.194555 2.681533 37 H 9.652262 7.949068 6.551443 5.686695 6.846277 38 H 11.414100 9.839865 8.105687 7.326774 8.434071 39 H 13.574172 12.124678 10.201226 9.433845 10.421882 40 H 12.386501 11.522941 9.204709 8.425319 8.953912 41 H 9.946112 9.060518 6.782632 5.942333 6.503631 42 H 3.745675 3.338135 1.087967 2.179934 2.842645 43 H 4.130042 2.791896 1.092990 2.155213 3.473943 16 17 18 19 20 16 C 0.000000 17 C 1.389109 0.000000 18 C 2.433464 1.400523 0.000000 19 C 2.765758 2.374755 1.375420 0.000000 20 C 2.405437 2.750223 2.397122 1.365089 0.000000 21 C 3.575000 4.727147 5.030024 4.288440 3.005740 22 C 4.542194 5.740412 6.164199 5.526342 4.314415 23 C 6.507999 7.734809 8.336254 7.850408 6.698021 24 C 6.612470 7.738848 8.112764 7.462054 6.338361 25 C 7.918622 8.962690 9.218376 8.505157 7.449212 26 C 9.069759 10.158573 10.503647 9.843598 8.769439 27 C 10.293052 11.322570 11.578662 10.875410 9.852711 28 C 10.503972 11.427749 11.517807 10.735455 9.797624 29 C 9.535150 10.386185 10.364852 9.527756 8.640784 30 C 8.204314 9.108864 9.155491 8.338815 7.389367 31 C 11.863832 12.742077 12.771524 11.969379 11.080386 32 H 4.611602 4.673470 4.871591 4.870600 4.750883 33 H 4.000713 5.089881 6.030085 5.973975 5.070764 34 H 1.083455 2.131577 3.400956 3.847438 3.402111 35 H 3.402833 2.150303 1.089353 2.173911 3.397279 36 H 3.972175 4.908547 4.903118 3.932276 2.700187 37 H 7.368201 8.600669 9.280303 8.863462 7.727871 38 H 9.132909 10.292964 10.771047 10.187336 9.068072 39 H 11.193506 12.252153 12.566004 11.895423 10.856447 40 H 9.933107 10.681371 10.521954 9.633012 8.841341 41 H 7.504476 8.332096 8.268234 7.395002 6.494550 42 H 4.046331 4.999601 5.092603 4.171280 2.932356 43 H 4.382094 5.610017 6.100885 5.449146 4.168706 21 22 23 24 25 21 C 0.000000 22 C 1.385656 0.000000 23 C 3.804657 2.433674 0.000000 24 C 3.532804 2.225668 1.397504 0.000000 25 C 4.804942 3.603096 2.547301 1.469762 0.000000 26 C 6.019937 4.728448 3.021436 2.507149 1.401871 27 C 7.217689 5.985681 4.404470 3.776856 2.422570 28 C 7.412278 6.328872 5.211733 4.264665 2.795127 29 C 6.470288 5.545514 4.960190 3.756488 2.422486 30 C 5.105282 4.160780 3.783290 2.477241 1.402479 31 C 8.791518 7.742866 6.616358 5.694677 4.225158 32 H 6.492881 7.729580 9.826614 9.944257 11.275718 33 H 4.645007 5.301093 6.692075 7.276732 8.727164 34 H 3.892779 4.635953 6.309363 6.641127 8.012399 35 H 6.066431 7.164779 9.292624 9.037297 10.085475 36 H 1.084502 2.091694 4.468435 3.871467 4.921406 37 H 4.853377 3.497768 1.081925 2.231890 2.932533 38 H 6.198156 4.840737 2.721819 2.743091 2.165984 39 H 8.153867 6.877383 5.065339 4.655920 3.408194 40 H 6.955277 6.189921 5.905641 4.626981 3.408359 41 H 4.475165 3.768490 4.051795 2.664953 2.148543 42 H 2.695543 3.876811 6.075779 5.884754 7.076269 43 H 2.826837 3.534388 5.249615 5.440186 6.761628 26 27 28 29 30 26 C 0.000000 27 C 1.386577 0.000000 28 C 2.410972 1.401835 0.000000 29 C 2.792791 2.430217 1.402182 0.000000 30 C 2.418901 2.793019 2.410999 1.386047 0.000000 31 C 3.717337 2.450564 1.430033 2.452865 3.718532 32 H 12.422485 13.664887 13.867569 12.856253 11.531980 33 H 9.581615 10.937936 11.497382 10.803442 9.429171 34 H 9.052544 10.331035 10.679875 9.822103 8.470421 35 H 11.375712 12.406946 12.286955 11.108627 9.951157 36 H 6.241169 7.312210 7.304225 6.218597 4.922436 37 H 2.890978 4.220027 5.257986 5.289534 4.299390 38 H 1.085354 2.132962 3.388506 3.877979 3.408854 39 H 2.151133 1.085043 2.157502 3.411505 3.878020 40 H 3.877916 3.411456 2.157737 1.085157 2.150767 41 H 3.397300 3.877662 3.399172 2.149610 1.084740 42 H 8.240744 9.397049 9.541722 8.560400 7.277800 43 H 7.724693 8.988449 9.391295 8.622276 7.298170 31 32 33 34 35 31 C 0.000000 32 H 15.222180 0.000000 33 H 12.919058 4.162569 0.000000 34 H 12.067075 4.891642 3.511033 0.000000 35 H 13.499110 5.454884 6.993944 4.273860 0.000000 36 H 8.620441 6.652769 5.423896 4.526776 5.884821 37 H 6.589650 10.690906 7.323196 7.062474 10.222815 38 H 4.581457 12.432153 9.303236 8.990133 11.676698 39 H 2.669664 14.558463 11.658972 11.165897 13.401054 40 H 2.673023 13.190656 11.435757 10.319781 11.202126 41 H 4.599415 10.772577 8.994034 7.883239 9.042227 42 H 10.865886 4.588082 3.834875 4.498668 6.126902 43 H 10.769541 5.159595 2.781769 4.405125 7.179944 36 37 38 39 40 36 H 0.000000 37 H 5.548001 0.000000 38 H 6.589197 2.238624 0.000000 39 H 8.311726 4.672879 2.459946 0.000000 40 H 6.548912 6.312579 4.963060 4.304457 0.000000 41 H 4.120435 4.776815 4.301091 4.962682 2.486350 42 H 2.697452 7.052601 8.376967 10.310489 8.929185 43 H 3.400351 6.078542 7.635509 9.786789 9.186686 41 42 43 41 H 0.000000 42 H 6.578682 0.000000 43 H 6.824263 1.785195 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3404967 0.0578818 0.0550406 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2816.3925454183 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2816.3476233712 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 : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.99D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-15847.chk" B after Tr= -0.000057 0.000034 -0.000020 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1132. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 3294 220. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1132. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 2646 2440. Error on total polarization charges = 0.00602 SCF Done: E(RAPFD) = -1753.57757939 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 0.000000786 -0.000000651 -0.000000138 2 9 -0.000000339 -0.000000184 0.000000771 3 9 0.000000178 0.000000951 0.000000959 4 8 -0.000000993 -0.000000395 0.000000205 5 1 0.000001314 0.000000059 -0.000000146 6 7 -0.000000086 0.000000490 0.000000494 7 7 -0.000000555 0.000000404 -0.000000744 8 7 0.000000065 0.000000849 0.000000828 9 7 0.000000024 -0.000000069 0.000000501 10 7 0.000000594 -0.000000525 0.000000612 11 6 -0.000000816 0.000001042 -0.000000838 12 6 -0.000000556 0.000000323 -0.000001330 13 6 -0.000000039 0.000000625 -0.000000738 14 6 -0.000000123 0.000000190 -0.000000077 15 6 -0.000000234 0.000001003 0.000000152 16 6 -0.000000368 -0.000000314 0.000000129 17 6 -0.000001205 -0.000001258 -0.000000553 18 6 -0.000001260 0.000000169 0.000000050 19 6 -0.000000468 -0.000000014 0.000000593 20 6 -0.000002428 -0.000001153 -0.000001176 21 6 0.000000218 0.000000773 -0.000000190 22 6 0.000000110 -0.000000073 -0.000000543 23 6 0.000000615 -0.000000407 0.000000421 24 6 0.000000757 0.000000421 -0.000000509 25 6 0.000000471 -0.000000629 0.000000332 26 6 0.000000882 -0.000000392 0.000000250 27 6 0.000000971 -0.000000776 0.000000190 28 6 0.000000388 -0.000000051 0.000000953 29 6 0.000000356 -0.000000423 -0.000000163 30 6 0.000000177 0.000000118 0.000000320 31 6 0.000000899 -0.000000909 -0.000000618 32 1 -0.000000871 0.000000768 -0.000000148 33 1 0.000000293 0.000000748 -0.000000380 34 1 -0.000000045 -0.000000056 0.000000170 35 1 -0.000001007 -0.000000493 0.000000298 36 1 -0.000000423 0.000000031 0.000000113 37 1 0.000001040 -0.000000019 -0.000000052 38 1 0.000001092 -0.000000046 0.000000095 39 1 0.000001181 -0.000000312 0.000000030 40 1 0.000000100 -0.000000575 0.000000214 41 1 0.000000014 -0.000000415 0.000000209 42 1 -0.000000565 0.000000362 -0.000000279 43 1 -0.000000144 0.000000815 -0.000000268 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002428 RMS 0.000000628 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001611 RMS 0.000000212 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 25 DE= -6.09D-11 DEPred=-7.36D-11 R= 8.28D-01 Trust test= 8.28D-01 RLast= 1.40D-04 DXMaxT set to 1.26D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 ITU= 0 1 -1 0 0 Eigenvalues --- 0.00074 0.00257 0.00567 0.00626 0.00980 Eigenvalues --- 0.01255 0.01354 0.01521 0.01573 0.01794 Eigenvalues --- 0.01826 0.01835 0.01964 0.02021 0.02055 Eigenvalues --- 0.02062 0.02124 0.02129 0.02151 0.02166 Eigenvalues --- 0.02167 0.02188 0.02195 0.02200 0.02208 Eigenvalues --- 0.02224 0.02316 0.02410 0.02456 0.02485 Eigenvalues --- 0.02563 0.03475 0.04636 0.05324 0.05539 Eigenvalues --- 0.05727 0.06184 0.06458 0.07276 0.07497 Eigenvalues --- 0.08214 0.08248 0.09310 0.12657 0.14080 Eigenvalues --- 0.15551 0.15837 0.15849 0.15949 0.15976 Eigenvalues --- 0.16002 0.16009 0.16015 0.16069 0.16159 Eigenvalues --- 0.16334 0.16588 0.19600 0.21799 0.22054 Eigenvalues --- 0.22943 0.23083 0.23308 0.23611 0.23873 Eigenvalues --- 0.23985 0.24506 0.24874 0.24951 0.24986 Eigenvalues --- 0.25047 0.25066 0.25894 0.26181 0.26622 Eigenvalues --- 0.27361 0.29674 0.33002 0.34185 0.34419 Eigenvalues --- 0.34718 0.34908 0.35125 0.35276 0.35301 Eigenvalues --- 0.35341 0.35403 0.35470 0.35534 0.35776 Eigenvalues --- 0.35948 0.36335 0.36604 0.37686 0.39759 Eigenvalues --- 0.41024 0.41183 0.41514 0.42213 0.42342 Eigenvalues --- 0.43748 0.44009 0.44804 0.45407 0.45712 Eigenvalues --- 0.46167 0.46516 0.47127 0.47743 0.48678 Eigenvalues --- 0.49136 0.51372 0.51986 0.52350 0.53545 Eigenvalues --- 0.54271 0.54614 0.55441 0.56115 0.60328 Eigenvalues --- 0.61559 0.67989 1.26472 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-2.33893702D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.39527217D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001515 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36467 0.00000 0.00000 0.00000 0.00000 3.36467 R2 3.20294 0.00000 0.00000 0.00000 0.00000 3.20294 R3 2.54164 -0.00000 0.00000 -0.00000 -0.00000 2.54163 R4 2.57977 0.00000 0.00000 0.00000 0.00000 2.57977 R5 1.82668 -0.00000 0.00000 -0.00000 -0.00000 1.82667 R6 2.66967 0.00000 0.00000 0.00000 0.00000 2.66967 R7 2.56921 0.00000 0.00000 0.00000 0.00000 2.56921 R8 2.49185 -0.00000 0.00000 -0.00000 -0.00000 2.49185 R9 2.55390 0.00000 0.00000 0.00000 0.00000 2.55390 R10 2.49437 -0.00000 0.00000 -0.00000 -0.00000 2.49437 R11 2.54708 0.00000 0.00000 0.00000 0.00000 2.54709 R12 2.71686 -0.00000 0.00000 -0.00000 -0.00000 2.71686 R13 2.53071 0.00000 0.00000 0.00000 0.00000 2.53071 R14 2.53788 -0.00000 0.00000 -0.00000 -0.00000 2.53788 R15 2.19713 0.00000 0.00000 0.00000 0.00000 2.19713 R16 2.04318 -0.00000 0.00000 -0.00000 -0.00000 2.04318 R17 2.04031 -0.00000 0.00000 -0.00000 -0.00000 2.04030 R18 2.92436 0.00000 0.00000 0.00000 0.00000 2.92436 R19 2.05596 -0.00000 0.00000 -0.00000 -0.00000 2.05596 R20 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R21 2.96059 0.00000 0.00000 0.00000 0.00000 2.96059 R22 2.78450 0.00000 0.00000 0.00000 0.00000 2.78450 R23 2.64056 0.00000 0.00000 0.00000 0.00000 2.64056 R24 2.63711 -0.00000 0.00000 -0.00000 -0.00000 2.63711 R25 2.62504 0.00000 0.00000 0.00000 0.00000 2.62504 R26 2.04743 -0.00000 0.00000 -0.00000 -0.00000 2.04743 R27 2.64661 0.00000 0.00000 0.00000 0.00000 2.64661 R28 2.59917 0.00000 0.00000 0.00000 0.00000 2.59917 R29 2.05858 -0.00000 0.00000 -0.00000 -0.00000 2.05858 R30 2.57964 -0.00000 0.00000 -0.00000 -0.00000 2.57964 R31 2.61851 0.00000 0.00000 0.00000 0.00000 2.61851 R32 2.04941 -0.00000 0.00000 -0.00000 -0.00000 2.04941 R33 2.64090 0.00000 0.00000 0.00000 0.00000 2.64090 R34 2.04454 -0.00000 0.00000 -0.00000 -0.00000 2.04454 R35 2.77745 0.00000 0.00000 0.00000 0.00000 2.77745 R36 2.64915 0.00000 0.00000 0.00000 0.00000 2.64915 R37 2.65030 0.00000 0.00000 0.00000 0.00000 2.65030 R38 2.62025 -0.00000 0.00000 -0.00000 -0.00000 2.62025 R39 2.05102 -0.00000 0.00000 -0.00000 -0.00000 2.05102 R40 2.64909 0.00000 0.00000 0.00000 0.00000 2.64909 R41 2.05043 -0.00000 0.00000 -0.00000 -0.00000 2.05043 R42 2.64974 0.00000 0.00000 0.00000 0.00000 2.64974 R43 2.70237 -0.00000 0.00000 -0.00000 -0.00000 2.70237 R44 2.61925 -0.00000 0.00000 -0.00000 -0.00000 2.61925 R45 2.05065 -0.00000 0.00000 -0.00000 -0.00000 2.05065 R46 2.04986 -0.00000 0.00000 -0.00000 -0.00000 2.04986 A1 1.55088 -0.00000 0.00000 -0.00000 -0.00000 1.55088 A2 1.89524 0.00000 0.00000 0.00000 0.00000 1.89524 A3 1.78660 0.00000 0.00000 0.00000 0.00000 1.78660 A4 1.78365 0.00000 0.00000 0.00000 0.00000 1.78365 A5 1.91622 -0.00000 0.00000 -0.00000 -0.00000 1.91622 A6 2.10568 0.00000 0.00000 -0.00000 -0.00000 2.10568 A7 2.25146 0.00000 0.00000 0.00000 0.00000 2.25146 A8 1.95749 0.00000 0.00000 0.00000 0.00000 1.95749 A9 2.01259 -0.00000 0.00000 -0.00000 -0.00000 2.01258 A10 2.15013 0.00000 0.00000 0.00000 0.00000 2.15013 A11 2.12044 0.00000 0.00000 -0.00000 -0.00000 2.12044 A12 1.92558 0.00000 0.00000 0.00000 0.00000 1.92559 A13 2.21851 -0.00000 0.00000 -0.00000 -0.00000 2.21851 A14 2.13909 -0.00000 0.00000 0.00000 0.00000 2.13909 A15 1.93319 0.00000 0.00000 0.00000 0.00000 1.93319 A16 1.87950 -0.00000 0.00000 0.00000 0.00000 1.87950 A17 1.91873 0.00000 0.00000 0.00000 0.00000 1.91873 A18 1.92682 -0.00000 0.00000 -0.00000 -0.00000 1.92682 A19 1.88813 -0.00000 0.00000 -0.00000 -0.00000 1.88812 A20 1.91772 0.00000 0.00000 -0.00000 -0.00000 1.91772 A21 1.82901 -0.00000 0.00000 0.00000 0.00000 1.82901 A22 1.94846 0.00000 0.00000 0.00000 0.00000 1.94847 A23 1.96005 -0.00000 0.00000 -0.00000 -0.00000 1.96005 A24 1.90320 -0.00000 0.00000 -0.00000 -0.00000 1.90320 A25 1.95910 0.00000 0.00000 0.00000 0.00000 1.95910 A26 1.86495 -0.00000 0.00000 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2.09110 A64 2.09706 -0.00000 0.00000 -0.00000 -0.00000 2.09706 A65 2.09165 -0.00000 0.00000 0.00000 0.00000 2.09165 A66 2.09447 0.00000 0.00000 0.00000 0.00000 2.09447 A67 2.08911 0.00000 0.00000 0.00000 0.00000 2.08911 A68 2.09082 -0.00000 0.00000 -0.00000 -0.00000 2.09082 A69 2.10326 -0.00000 0.00000 -0.00000 -0.00000 2.10326 A70 2.10526 0.00000 0.00000 0.00000 0.00000 2.10526 A71 2.07601 -0.00000 0.00000 -0.00000 -0.00000 2.07601 A72 2.10191 0.00000 0.00000 0.00000 0.00000 2.10191 A73 3.14049 -0.00000 0.00000 -0.00000 -0.00000 3.14049 A74 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14111 D1 -0.00590 0.00000 0.00000 0.00000 0.00000 -0.00590 D2 3.08148 0.00000 0.00000 0.00000 0.00000 3.08148 D3 -0.00179 -0.00000 0.00000 -0.00000 -0.00000 -0.00180 D4 3.12015 -0.00000 0.00000 -0.00000 -0.00000 3.12015 D5 -2.88424 0.00000 0.00000 0.00002 0.00002 -2.88422 D6 -0.82656 0.00000 0.00000 0.00002 0.00002 -0.82655 D7 1.26766 0.00000 0.00000 0.00002 0.00002 1.26768 D8 0.00423 0.00000 0.00000 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0.01223 D27 -3.07774 -0.00000 0.00000 -0.00000 -0.00000 -3.07775 D28 -0.01394 -0.00000 0.00000 -0.00000 -0.00000 -0.01394 D29 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D30 1.20749 0.00000 0.00000 -0.00000 -0.00000 1.20749 D31 -0.88075 -0.00000 0.00000 -0.00000 -0.00000 -0.88075 D32 -2.94379 -0.00000 0.00000 -0.00000 -0.00000 -2.94379 D33 -2.99549 0.00000 0.00000 -0.00000 -0.00000 -2.99549 D34 1.19946 -0.00000 0.00000 -0.00000 -0.00000 1.19945 D35 -0.86359 0.00000 0.00000 -0.00000 -0.00000 -0.86359 D36 -0.89653 -0.00000 0.00000 -0.00000 -0.00000 -0.89653 D37 -2.98477 -0.00000 0.00000 -0.00000 -0.00000 -2.98477 D38 1.23537 -0.00000 0.00000 -0.00000 -0.00000 1.23537 D39 -0.08884 -0.00000 0.00000 -0.00000 -0.00000 -0.08885 D40 -3.11704 -0.00000 0.00000 -0.00000 -0.00000 -3.11704 D41 1.92376 -0.00000 0.00000 -0.00000 -0.00000 1.92375 D42 -1.10444 -0.00000 0.00000 -0.00000 -0.00000 -1.10444 D43 -2.23815 0.00000 0.00000 -0.00000 -0.00000 -2.23815 D44 1.01684 0.00000 0.00000 -0.00000 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D63 -3.10651 -0.00000 0.00000 -0.00000 -0.00000 -3.10651 D64 0.09827 -0.00000 0.00000 -0.00000 -0.00000 0.09827 D65 0.09527 -0.00000 0.00000 -0.00000 -0.00000 0.09526 D66 -2.98313 -0.00000 0.00000 -0.00000 -0.00000 -2.98314 D67 -0.04112 -0.00000 0.00000 0.00000 0.00000 -0.04112 D68 3.03425 0.00000 0.00000 0.00000 0.00000 3.03425 D69 3.03389 0.00000 0.00000 -0.00000 -0.00000 3.03388 D70 -0.04631 0.00000 0.00000 0.00000 0.00000 -0.04631 D71 0.07531 0.00000 0.00000 0.00001 0.00001 0.07531 D72 -3.12499 0.00000 0.00000 0.00001 0.00001 -3.12498 D73 -3.07262 0.00000 0.00000 -0.00000 -0.00000 -3.07263 D74 0.01026 -0.00000 0.00000 -0.00000 -0.00000 0.01026 D75 0.00932 0.00000 0.00000 0.00000 0.00000 0.00932 D76 3.13316 0.00000 0.00000 0.00000 0.00000 3.13316 D77 -3.11082 0.00000 0.00000 -0.00000 -0.00000 -3.11082 D78 0.01301 -0.00000 0.00000 -0.00000 -0.00000 0.01301 D79 -2.97002 -0.00000 0.00000 -0.00001 -0.00001 -2.97004 D80 0.16962 -0.00000 0.00000 -0.00001 -0.00001 0.16961 D81 0.19017 0.00000 0.00000 -0.00001 -0.00001 0.19016 D82 -2.95337 0.00000 0.00000 -0.00001 -0.00001 -2.95338 D83 -3.13670 0.00000 0.00000 0.00000 0.00000 -3.13670 D84 0.01975 0.00000 0.00000 -0.00000 -0.00000 0.01975 D85 0.00685 0.00000 0.00000 0.00000 0.00000 0.00685 D86 -3.11989 0.00000 0.00000 -0.00000 -0.00000 -3.11989 D87 3.13706 -0.00000 0.00000 0.00000 0.00000 3.13706 D88 -0.00283 -0.00000 0.00000 0.00000 0.00000 -0.00283 D89 -0.00643 -0.00000 0.00000 0.00000 0.00000 -0.00643 D90 3.13686 -0.00000 0.00000 0.00000 0.00000 3.13686 D91 -0.00241 -0.00000 0.00000 -0.00000 -0.00000 -0.00241 D92 -3.13883 -0.00000 0.00000 -0.00000 -0.00000 -3.13883 D93 3.12460 -0.00000 0.00000 0.00000 0.00000 3.12460 D94 -0.01183 -0.00000 0.00000 0.00000 0.00000 -0.01183 D95 -0.00253 -0.00000 0.00000 0.00000 0.00000 -0.00253 D96 3.14151 -0.00000 0.00000 0.00000 0.00000 3.14151 D97 3.13393 -0.00000 0.00000 0.00000 0.00000 3.13393 D98 -0.00521 -0.00000 0.00000 0.00000 0.00000 -0.00521 D99 0.00293 0.00000 0.00000 0.00000 0.00000 0.00293 D100 -3.14033 0.00000 0.00000 0.00000 0.00000 -3.14033 D101 -3.14111 0.00000 0.00000 0.00000 0.00000 -3.14111 D102 -0.00118 0.00000 0.00000 0.00000 0.00000 -0.00118 D103 0.00159 0.00000 0.00000 -0.00000 -0.00000 0.00159 D104 3.14145 -0.00000 0.00000 -0.00000 -0.00000 3.14145 D105 -3.13832 -0.00000 0.00000 -0.00000 -0.00000 -3.13832 D106 0.00154 -0.00000 0.00000 -0.00000 -0.00000 0.00154 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000082 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-1.908023D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.188535 5.322367 7.766490 2 9 0 -0.089119 7.408566 1.300890 3 9 0 3.018613 10.138005 4.854857 4 8 0 2.704196 5.902171 5.079546 5 1 0 1.751928 5.740675 5.041012 6 7 0 4.800939 6.207076 1.524083 7 7 0 4.796707 8.213467 2.572733 8 7 0 4.682211 7.207010 3.467381 9 7 0 1.888461 7.704205 8.784715 10 7 0 -0.105495 9.175443 15.969550 11 6 0 4.868263 7.561518 1.427246 12 6 0 4.674122 6.022858 2.823608 13 6 0 4.422054 7.484911 4.853770 14 6 0 2.921173 7.294575 5.179198 15 6 0 2.066609 8.088732 4.133489 16 6 0 1.309882 7.388258 3.190506 17 6 0 0.633976 8.094767 2.203785 18 6 0 0.635165 9.495026 2.176587 19 6 0 1.423501 10.149990 3.093828 20 6 0 2.147763 9.478466 4.036148 21 6 0 2.567372 7.821898 6.508835 22 6 0 2.206574 7.097833 7.633822 23 6 0 1.755205 5.482473 9.397241 24 6 0 1.645910 6.824811 9.770341 25 6 0 1.277092 7.307650 11.108639 26 6 0 1.214180 6.443069 12.210357 27 6 0 0.858247 6.919461 13.462938 28 6 0 0.561244 8.279273 13.629798 29 6 0 0.626791 9.153923 12.535812 30 6 0 0.983194 8.667219 11.287925 31 6 0 0.193669 8.774262 14.920096 32 1 0 4.980555 8.082855 0.486713 33 1 0 4.574535 5.080655 3.341345 34 1 0 1.289106 6.305455 3.159183 35 1 0 -0.025476 10.008966 1.479372 36 1 0 2.580481 8.898648 6.637607 37 1 0 1.581240 4.606556 10.008033 38 1 0 1.456639 5.390802 12.101081 39 1 0 0.812700 6.248898 14.314753 40 1 0 0.396829 10.205679 12.671802 41 1 0 1.037514 9.333223 10.433437 42 1 0 4.724835 8.511775 5.047540 43 1 0 4.997077 6.802531 5.484906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165467 0.000000 3 F 5.688322 5.453303 0.000000 4 O 2.796739 4.934580 4.253426 0.000000 5 H 2.791744 4.489970 4.579919 0.966634 0.000000 6 N 6.824588 5.040442 5.451874 4.138914 4.677904 7 N 6.491235 5.112411 3.474701 4.000600 4.634413 8 N 5.315321 5.244035 3.644637 2.866047 3.634971 9 N 2.607677 7.746345 4.758615 4.200122 4.229587 10 N 9.348741 14.774698 11.585464 11.713277 11.605197 11 C 7.237455 4.961351 4.669904 4.558060 5.107477 12 C 5.576818 5.189154 4.878638 2.997403 3.679093 13 C 4.260181 5.742775 3.001425 2.346716 3.194839 14 C 3.334733 4.910817 2.863526 1.412727 1.949573 15 C 4.567969 3.624005 2.371961 2.466291 2.536927 16 C 5.097015 2.351227 3.640183 2.778675 2.516804 17 C 6.406758 1.344975 4.109683 4.166928 3.852457 18 C 7.146402 2.375868 3.642441 5.061291 4.852550 19 C 6.762026 3.608053 2.376079 4.860784 4.831299 20 C 5.584825 4.095090 1.365158 3.766720 3.890697 21 C 2.823627 5.860928 2.881599 2.397278 2.674125 22 C 1.780508 6.743351 4.198178 2.863838 2.961629 23 C 1.694922 8.524217 6.625966 4.440634 4.363876 24 C 2.562654 8.665027 6.084698 4.896406 4.853158 25 C 3.992748 9.902962 7.081920 6.353107 6.284662 26 C 4.685435 11.029381 8.426857 7.304875 7.223714 27 C 6.063819 12.208691 9.440618 8.644286 8.550850 28 C 6.765335 12.376715 9.300169 9.129605 9.034902 29 C 6.313977 11.392202 8.104709 8.395559 8.311932 30 C 5.004137 10.122990 6.905831 7.010800 6.941148 31 C 8.189576 13.690429 10.542729 10.554055 10.451178 32 H 8.271083 5.178721 5.210905 5.570575 6.054047 33 H 5.033222 5.597527 5.503489 2.682237 3.360299 34 H 4.796114 2.563126 4.533756 2.419278 2.018529 35 H 8.148245 2.607294 4.547200 6.105581 5.836330 36 H 3.770648 6.150420 2.214987 3.379606 3.634338 37 H 2.430167 9.298156 7.695336 5.218203 5.097711 38 H 4.396480 11.095263 8.802469 7.149815 7.074898 39 H 6.755082 13.096516 10.463310 9.433294 9.335026 40 H 7.149758 11.719967 8.245178 9.026986 8.944356 41 H 4.952214 9.400905 5.974361 6.573743 6.518822 42 H 4.898758 6.199081 2.364940 3.300612 4.064138 43 H 3.909529 6.613823 3.928952 2.496451 3.443192 6 7 8 9 10 6 N 0.000000 7 N 2.263910 0.000000 8 N 2.188691 1.351466 0.000000 9 N 7.964966 6.877933 6.027129 0.000000 10 N 15.542065 14.297960 13.531485 7.600148 0.000000 11 C 1.359567 1.319962 2.079049 7.939265 15.453855 12 C 1.318630 2.208333 1.347859 6.791290 14.338734 13 C 3.586534 2.423693 1.437701 4.681828 12.120939 14 C 4.251592 3.340007 2.457487 3.772803 11.363541 15 C 4.222107 3.147213 2.839456 4.670493 12.082686 16 C 4.044704 3.636009 3.388527 5.632916 12.980804 17 C 4.624819 4.180735 4.332782 6.710805 13.827905 18 C 5.346966 4.372385 4.824910 6.960255 13.816531 19 C 5.423813 3.924306 4.406798 6.211622 13.002760 20 C 4.904263 3.280047 3.450570 5.075838 12.148048 21 C 5.695982 4.540502 3.755140 2.377899 9.923781 22 C 6.697245 5.793794 4.847673 1.339192 8.896431 23 C 8.472789 7.955060 6.834079 2.308470 7.765016 24 C 8.850794 7.978812 7.006604 1.342990 6.857338 25 C 10.270952 9.277385 8.366229 2.435498 5.387824 26 C 11.274617 10.433245 9.436656 3.712162 4.831039 27 C 12.593195 11.652574 10.705912 4.854167 3.507329 28 C 12.992973 11.840700 11.018477 5.056386 2.592701 29 C 12.139423 10.841383 10.122912 4.214763 3.511020 30 C 10.768476 9.523830 8.773588 2.830718 4.833337 31 C 14.396893 13.189383 12.400321 6.454474 1.162669 32 H 2.151033 2.098175 3.120976 8.863479 16.333398 33 H 2.150006 3.233363 2.132807 6.612736 14.076275 34 H 3.875074 4.035802 3.524337 5.827721 13.201789 35 H 6.144155 5.260484 5.827989 7.895766 14.514352 36 H 6.190567 4.680206 4.162841 2.552579 9.714743 37 H 9.214420 8.867509 7.691457 3.344595 7.698018 38 H 11.123108 10.483936 9.393812 4.066520 5.632834 39 H 13.398098 12.554158 11.556668 5.818634 3.485126 40 H 12.635531 11.194598 10.586684 4.857138 3.491254 41 H 10.164288 8.784990 8.144356 2.469027 5.655078 42 H 4.210959 2.493757 2.049666 4.760637 11.960888 43 H 4.010131 3.242166 2.081622 4.622255 11.899357 11 12 13 14 15 11 C 0.000000 12 C 2.086862 0.000000 13 C 3.456304 2.514497 0.000000 14 C 4.235513 3.199828 1.547507 0.000000 15 C 3.930773 3.575297 2.536045 1.566675 0.000000 16 C 3.975070 3.649252 3.530071 2.561236 1.397325 17 C 4.337806 4.582551 4.663034 3.837272 2.403379 18 C 4.713713 5.365423 5.054542 4.368465 2.802884 19 C 4.619965 5.260492 4.380795 3.839946 2.396511 20 C 4.228733 4.449041 3.132916 2.583429 1.395500 21 C 5.584303 4.610405 2.508515 1.473492 2.442177 22 C 6.769135 5.512034 3.575874 2.564086 3.640577 23 C 8.805361 7.212818 5.636043 4.736569 5.881891 24 C 8.974048 7.620386 5.684662 4.788065 5.792114 25 C 10.329101 9.046117 7.003256 6.153165 7.063012 26 C 11.440225 10.012933 8.092915 7.285334 8.286775 27 C 12.702376 11.338436 9.334786 8.544982 9.479765 28 C 12.960242 11.780531 9.620579 8.829017 9.616773 29 C 11.996920 10.977766 8.729456 7.927240 8.591085 30 C 10.655953 9.605220 7.390667 6.554117 7.259090 31 C 14.331071 13.189757 10.994207 10.223201 10.969446 32 H 1.081204 3.130266 4.443044 5.184771 4.667986 33 H 3.147179 1.079683 2.844491 3.318547 3.995712 34 H 4.169852 3.413327 3.752080 2.778931 2.175744 35 H 5.471873 6.307317 6.126821 5.453381 3.886959 36 H 5.845488 5.215370 2.927818 2.194556 2.681536 37 H 9.652266 7.949075 6.551457 5.686696 6.846269 38 H 11.414112 9.839878 8.105708 7.326778 8.434063 39 H 13.574182 12.124689 10.201244 9.433847 10.421872 40 H 12.386499 11.522940 9.204708 8.425316 8.953905 41 H 9.946108 9.060515 6.782629 5.942330 6.503625 42 H 3.745676 3.338136 1.087967 2.179933 2.842643 43 H 4.130044 2.791898 1.092990 2.155213 3.473943 16 17 18 19 20 16 C 0.000000 17 C 1.389109 0.000000 18 C 2.433465 1.400524 0.000000 19 C 2.765759 2.374756 1.375420 0.000000 20 C 2.405436 2.750223 2.397122 1.365089 0.000000 21 C 3.575000 4.727148 5.030025 4.288441 3.005739 22 C 4.542186 5.740404 6.164193 5.526338 4.314410 23 C 6.507986 7.734794 8.336241 7.850399 6.698013 24 C 6.612458 7.738835 8.112752 7.462044 6.338353 25 C 7.918611 8.962676 9.218364 8.505147 7.449204 26 C 9.069744 10.158555 10.503630 9.843586 8.769431 27 C 10.293036 11.322551 11.578645 10.875398 9.852702 28 C 10.503960 11.427734 11.517793 10.735443 9.797614 29 C 9.535141 10.386175 10.364842 9.527747 8.640774 30 C 8.204307 9.108855 9.155482 8.338807 7.389358 31 C 11.863819 12.742062 12.771508 11.969366 11.080375 32 H 4.611594 4.673461 4.871583 4.870599 4.750887 33 H 4.000718 5.089885 6.030089 5.973981 5.070771 34 H 1.083455 2.131577 3.400956 3.847439 3.402111 35 H 3.402833 2.150304 1.089352 2.173911 3.397278 36 H 3.972179 4.908552 4.903124 3.932281 2.700190 37 H 7.368186 8.600652 9.280288 8.863452 7.727863 38 H 9.132892 10.292943 10.771029 10.187324 9.068065 39 H 11.193489 12.252131 12.565983 11.895409 10.856438 40 H 9.933101 10.681365 10.521947 9.633003 8.841331 41 H 7.504473 8.332094 8.268230 7.394995 6.494541 42 H 4.046327 4.999597 5.092598 4.171276 2.932355 43 H 4.382094 5.610016 6.100883 5.449145 4.168706 21 22 23 24 25 21 C 0.000000 22 C 1.385656 0.000000 23 C 3.804657 2.433674 0.000000 24 C 3.532803 2.225668 1.397504 0.000000 25 C 4.804942 3.603097 2.547302 1.469763 0.000000 26 C 6.019939 4.728450 3.021436 2.507150 1.401871 27 C 7.217691 5.985682 4.404470 3.776857 2.422570 28 C 7.412278 6.328874 5.211734 4.264666 2.795127 29 C 6.470286 5.545514 4.960190 3.756488 2.422486 30 C 5.105281 4.160781 3.783291 2.477241 1.402479 31 C 8.791517 7.742866 6.616358 5.694677 4.225158 32 H 6.492880 7.729580 9.826616 9.944258 11.275721 33 H 4.645009 5.301095 6.692082 7.276738 8.727170 34 H 3.892779 4.635947 6.309351 6.641117 8.012389 35 H 6.066433 7.164774 9.292610 9.037286 10.085463 36 H 1.084502 2.091694 4.468435 3.871465 4.921404 37 H 4.853377 3.497768 1.081925 2.231890 2.932533 38 H 6.198159 4.840740 2.721818 2.743092 2.165984 39 H 8.153868 6.877384 5.065338 4.655921 3.408194 40 H 6.955274 6.189921 5.905642 4.626981 3.408359 41 H 4.475162 3.768489 4.051796 2.664953 2.148543 42 H 2.695544 3.876819 6.075794 5.884766 7.076282 43 H 2.826836 3.534396 5.249634 5.440199 6.761642 26 27 28 29 30 26 C 0.000000 27 C 1.386577 0.000000 28 C 2.410972 1.401836 0.000000 29 C 2.792790 2.430218 1.402182 0.000000 30 C 2.418901 2.793019 2.410999 1.386047 0.000000 31 C 3.717336 2.450563 1.430032 2.452865 3.718531 32 H 12.422492 13.664894 13.867573 12.856252 11.531979 33 H 9.581625 10.937945 11.497388 10.803445 9.429173 34 H 9.052530 10.331021 10.679865 9.822097 8.470416 35 H 11.375694 12.406928 12.286941 11.108618 9.951151 36 H 6.241169 7.312210 7.304223 6.218592 4.922432 37 H 2.890976 4.220025 5.257987 5.289535 4.299391 38 H 1.085354 2.132961 3.388506 3.877979 3.408854 39 H 2.151132 1.085043 2.157503 3.411505 3.878020 40 H 3.877916 3.411456 2.157737 1.085157 2.150767 41 H 3.397300 3.877662 3.399172 2.149610 1.084740 42 H 8.240764 9.397068 9.541735 8.560405 7.277805 43 H 7.724715 8.988469 9.391307 8.622280 7.298174 31 32 33 34 35 31 C 0.000000 32 H 15.222183 0.000000 33 H 12.919063 4.162569 0.000000 34 H 12.067065 4.891630 3.511034 0.000000 35 H 13.499095 5.454871 6.993947 4.273861 0.000000 36 H 8.620438 6.652772 5.423898 4.526779 5.884829 37 H 6.589649 10.690909 7.323204 7.062460 10.222799 38 H 4.581456 12.432163 9.303249 8.990116 11.676678 39 H 2.669663 14.558472 11.658983 11.165881 13.401032 40 H 2.673024 13.190652 11.435756 10.319778 11.202121 41 H 4.599415 10.772572 8.994033 7.883238 9.042226 42 H 10.865897 4.588083 3.834876 4.498663 6.126896 43 H 10.769552 5.159596 2.781771 4.405123 7.179941 36 37 38 39 40 36 H 0.000000 37 H 5.548000 0.000000 38 H 6.589199 2.238619 0.000000 39 H 8.311726 4.672877 2.459945 0.000000 40 H 6.548906 6.312580 4.963060 4.304458 0.000000 41 H 4.120428 4.776817 4.301091 4.962682 2.486349 42 H 2.697450 7.052618 8.376994 10.310512 8.929183 43 H 3.400347 6.078563 7.635539 9.786814 9.186684 41 42 43 41 H 0.000000 42 H 6.578678 0.000000 43 H 6.824258 1.785194 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3404967 0.0578819 0.0550407 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2816.3926296775 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2816.3477076295 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 : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.99D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-15847.chk" B after Tr= 0.000016 -0.000010 0.000006 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1103. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 1180 651. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1103. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 3179 1048. Error on total polarization charges = 0.00602 SCF Done: E(RAPFD) = -1753.57757939 A.U. after 5 cycles NFock= 5 Conv=0.20D-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 0.000000642 -0.000000269 0.000000046 2 9 -0.000000488 -0.000000330 0.000000466 3 9 -0.000000444 0.000000510 0.000000437 4 8 -0.000000211 -0.000000106 -0.000000042 5 1 0.000000654 0.000000028 -0.000000017 6 7 -0.000000242 0.000000439 -0.000000064 7 7 -0.000000643 0.000000578 -0.000000542 8 7 -0.000000162 0.000000752 0.000000135 9 7 0.000000180 -0.000000141 0.000000323 10 7 0.000000650 -0.000000579 0.000000454 11 6 -0.000000686 0.000001038 -0.000000374 12 6 -0.000000304 0.000000521 -0.000000683 13 6 -0.000000222 0.000000444 -0.000000501 14 6 -0.000000234 0.000000353 0.000000002 15 6 -0.000000260 0.000000348 0.000000166 16 6 -0.000000398 -0.000000117 -0.000000006 17 6 -0.000000887 -0.000000683 -0.000000161 18 6 -0.000001166 -0.000000193 0.000000165 19 6 -0.000000763 -0.000000044 0.000000353 20 6 -0.000001334 -0.000000506 -0.000000561 21 6 -0.000000001 0.000000193 -0.000000205 22 6 0.000000185 0.000000047 -0.000000306 23 6 0.000000755 -0.000000042 0.000000091 24 6 0.000000484 0.000000002 -0.000000003 25 6 0.000000541 -0.000000439 0.000000150 26 6 0.000000930 -0.000000290 -0.000000051 27 6 0.000000937 -0.000000483 0.000000216 28 6 0.000000573 -0.000000361 0.000000410 29 6 0.000000272 -0.000000366 0.000000075 30 6 0.000000280 -0.000000359 0.000000151 31 6 0.000000703 -0.000000670 0.000000007 32 1 -0.000000855 0.000000761 -0.000000313 33 1 0.000000208 0.000000649 -0.000000270 34 1 -0.000000129 -0.000000146 0.000000164 35 1 -0.000001142 -0.000000482 0.000000273 36 1 -0.000000373 0.000000131 0.000000002 37 1 0.000001068 -0.000000116 -0.000000022 38 1 0.000001117 -0.000000139 0.000000081 39 1 0.000001185 -0.000000357 0.000000125 40 1 0.000000065 -0.000000526 0.000000253 41 1 -0.000000006 -0.000000338 0.000000151 42 1 -0.000000459 0.000000564 -0.000000320 43 1 -0.000000023 0.000000722 -0.000000256 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001334 RMS 0.000000480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000690 RMS 0.000000089 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 26 DE= -4.87D-11 DEPred=-1.91D-11 R= 2.55D+00 Trust test= 2.55D+00 RLast= 5.33D-05 DXMaxT set to 1.26D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 ITU= 1 0 1 -1 0 0 Eigenvalues --- 0.00071 0.00243 0.00557 0.00616 0.00982 Eigenvalues --- 0.01245 0.01353 0.01506 0.01573 0.01795 Eigenvalues --- 0.01821 0.01828 0.01945 0.02021 0.02054 Eigenvalues --- 0.02062 0.02123 0.02128 0.02157 0.02166 Eigenvalues --- 0.02168 0.02184 0.02195 0.02200 0.02207 Eigenvalues --- 0.02221 0.02315 0.02408 0.02455 0.02485 Eigenvalues --- 0.02572 0.03460 0.04631 0.05342 0.05552 Eigenvalues --- 0.05748 0.06187 0.06467 0.07278 0.07506 Eigenvalues --- 0.08216 0.08264 0.09292 0.12696 0.14075 Eigenvalues --- 0.15604 0.15773 0.15879 0.15935 0.15973 Eigenvalues --- 0.16003 0.16006 0.16016 0.16060 0.16155 Eigenvalues --- 0.16320 0.16585 0.19598 0.21883 0.22053 Eigenvalues --- 0.22885 0.23100 0.23169 0.23609 0.23769 Eigenvalues --- 0.23975 0.24523 0.24800 0.24941 0.24987 Eigenvalues --- 0.25007 0.25053 0.25888 0.26216 0.26443 Eigenvalues --- 0.27383 0.29697 0.33103 0.34035 0.34415 Eigenvalues --- 0.34660 0.34904 0.35133 0.35275 0.35304 Eigenvalues --- 0.35340 0.35398 0.35472 0.35522 0.35771 Eigenvalues --- 0.35945 0.36178 0.36599 0.37629 0.39910 Eigenvalues --- 0.40852 0.41230 0.41525 0.42237 0.42342 Eigenvalues --- 0.43411 0.43910 0.44763 0.45333 0.45501 Eigenvalues --- 0.46160 0.46494 0.46695 0.47360 0.48670 Eigenvalues --- 0.49414 0.51342 0.51912 0.52341 0.53590 Eigenvalues --- 0.54295 0.54620 0.54897 0.56131 0.59753 Eigenvalues --- 0.61474 0.68051 1.26420 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-5.25877359D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.10323525D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007884 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36467 0.00000 0.00000 0.00000 0.00000 3.36467 R2 3.20294 0.00000 0.00000 0.00000 0.00000 3.20294 R3 2.54163 -0.00000 0.00000 -0.00000 -0.00000 2.54163 R4 2.57977 0.00000 0.00000 0.00000 0.00000 2.57978 R5 1.82667 -0.00000 0.00000 -0.00000 -0.00000 1.82667 R6 2.66967 0.00000 0.00000 0.00000 0.00000 2.66967 R7 2.56921 0.00000 0.00000 0.00000 0.00000 2.56921 R8 2.49185 -0.00000 0.00000 -0.00000 -0.00000 2.49185 R9 2.55390 0.00000 0.00000 0.00000 0.00000 2.55390 R10 2.49437 -0.00000 0.00000 -0.00000 -0.00000 2.49437 R11 2.54709 0.00000 0.00000 0.00000 0.00000 2.54709 R12 2.71686 -0.00000 0.00000 -0.00000 -0.00000 2.71686 R13 2.53071 0.00000 0.00000 0.00000 0.00000 2.53071 R14 2.53788 -0.00000 0.00000 -0.00000 -0.00000 2.53788 R15 2.19713 0.00000 0.00000 0.00000 0.00000 2.19713 R16 2.04318 0.00000 0.00000 -0.00000 -0.00000 2.04318 R17 2.04030 -0.00000 0.00000 -0.00000 -0.00000 2.04030 R18 2.92436 -0.00000 0.00000 0.00000 0.00000 2.92436 R19 2.05596 -0.00000 0.00000 -0.00000 -0.00000 2.05596 R20 2.06545 0.00000 0.00000 -0.00000 -0.00000 2.06545 R21 2.96059 -0.00000 0.00000 -0.00000 -0.00000 2.96059 R22 2.78450 -0.00000 0.00000 0.00000 0.00000 2.78450 R23 2.64056 0.00000 0.00000 -0.00000 -0.00000 2.64056 R24 2.63711 -0.00000 0.00000 -0.00000 -0.00000 2.63711 R25 2.62504 0.00000 0.00000 0.00000 0.00000 2.62504 R26 2.04743 -0.00000 0.00000 -0.00000 -0.00000 2.04743 R27 2.64661 0.00000 0.00000 -0.00000 -0.00000 2.64661 R28 2.59917 0.00000 0.00000 0.00000 0.00000 2.59917 R29 2.05858 -0.00000 0.00000 -0.00000 -0.00000 2.05858 R30 2.57964 -0.00000 0.00000 -0.00000 -0.00000 2.57964 R31 2.61851 0.00000 0.00000 -0.00000 -0.00000 2.61851 R32 2.04941 0.00000 0.00000 -0.00000 -0.00000 2.04941 R33 2.64090 -0.00000 0.00000 -0.00000 -0.00000 2.64090 R34 2.04454 -0.00000 0.00000 0.00000 0.00000 2.04454 R35 2.77745 -0.00000 0.00000 -0.00000 -0.00000 2.77745 R36 2.64915 -0.00000 0.00000 -0.00000 -0.00000 2.64915 R37 2.65030 -0.00000 0.00000 -0.00000 -0.00000 2.65030 R38 2.62025 0.00000 0.00000 0.00000 0.00000 2.62025 R39 2.05102 -0.00000 0.00000 0.00000 0.00000 2.05102 R40 2.64909 0.00000 0.00000 0.00000 0.00000 2.64909 R41 2.05043 -0.00000 0.00000 -0.00000 -0.00000 2.05043 R42 2.64974 0.00000 0.00000 0.00000 0.00000 2.64974 R43 2.70237 -0.00000 0.00000 -0.00000 -0.00000 2.70237 R44 2.61925 0.00000 0.00000 -0.00000 -0.00000 2.61925 R45 2.05065 -0.00000 0.00000 -0.00000 -0.00000 2.05065 R46 2.04986 -0.00000 0.00000 0.00000 0.00000 2.04986 A1 1.55088 -0.00000 0.00000 -0.00000 -0.00000 1.55088 A2 1.89524 -0.00000 0.00000 -0.00000 -0.00000 1.89524 A3 1.78660 0.00000 0.00000 0.00000 0.00000 1.78660 A4 1.78365 0.00000 0.00000 0.00000 0.00000 1.78365 A5 1.91622 -0.00000 0.00000 -0.00000 -0.00000 1.91622 A6 2.10568 0.00000 0.00000 -0.00000 -0.00000 2.10568 A7 2.25146 0.00000 0.00000 0.00000 0.00000 2.25146 A8 1.95749 0.00000 0.00000 -0.00000 -0.00000 1.95749 A9 2.01258 -0.00000 0.00000 -0.00000 -0.00000 2.01258 A10 2.15013 0.00000 0.00000 0.00000 0.00000 2.15013 A11 2.12044 0.00000 0.00000 -0.00000 -0.00000 2.12044 A12 1.92559 0.00000 0.00000 0.00000 0.00000 1.92559 A13 2.21851 0.00000 0.00000 -0.00000 -0.00000 2.21851 A14 2.13909 -0.00000 0.00000 -0.00000 -0.00000 2.13909 A15 1.93319 0.00000 0.00000 0.00000 0.00000 1.93319 A16 1.87950 -0.00000 0.00000 -0.00000 -0.00000 1.87950 A17 1.91873 0.00000 0.00000 0.00000 0.00000 1.91873 A18 1.92682 0.00000 0.00000 -0.00000 -0.00000 1.92682 A19 1.88812 -0.00000 0.00000 -0.00000 -0.00000 1.88812 A20 1.91772 -0.00000 0.00000 0.00000 0.00000 1.91772 A21 1.82901 -0.00000 0.00000 -0.00000 -0.00000 1.82901 A22 1.94847 0.00000 0.00000 0.00000 0.00000 1.94847 A23 1.96005 -0.00000 0.00000 -0.00000 -0.00000 1.96005 A24 1.90320 -0.00000 0.00000 -0.00000 -0.00000 1.90320 A25 1.95910 0.00000 0.00000 -0.00000 -0.00000 1.95910 A26 1.86495 -0.00000 0.00000 0.00001 0.00001 1.86495 A27 2.08487 0.00000 0.00000 -0.00000 -0.00000 2.08487 A28 2.11724 -0.00000 0.00000 -0.00000 -0.00000 2.11724 A29 2.07561 0.00000 0.00000 0.00000 0.00000 2.07561 A30 2.08049 0.00000 0.00000 0.00000 0.00000 2.08049 A31 2.13045 -0.00000 0.00000 -0.00000 -0.00000 2.13045 A32 2.06967 0.00000 0.00000 0.00000 0.00000 2.06967 A33 2.07026 0.00000 0.00000 0.00000 0.00000 2.07026 A34 2.09153 0.00000 0.00000 0.00000 0.00000 2.09153 A35 2.11986 -0.00000 0.00000 -0.00000 -0.00000 2.11986 A36 2.05289 0.00000 0.00000 -0.00000 -0.00000 2.05289 A37 2.07557 -0.00000 0.00000 0.00000 0.00000 2.07557 A38 2.15287 0.00000 0.00000 -0.00000 -0.00000 2.15287 A39 2.12962 -0.00000 0.00000 -0.00000 -0.00000 2.12962 A40 2.06734 -0.00000 0.00000 -0.00000 -0.00000 2.06734 A41 2.11154 0.00000 0.00000 -0.00000 -0.00000 2.11154 A42 2.10272 0.00000 0.00000 0.00000 0.00000 2.10272 A43 2.22450 -0.00000 0.00000 -0.00000 -0.00000 2.22450 A44 2.04830 0.00000 0.00000 0.00000 0.00000 2.04830 A45 2.01037 -0.00000 0.00000 0.00000 0.00000 2.01037 A46 1.96608 -0.00000 0.00000 0.00000 0.00000 1.96608 A47 2.19468 0.00000 0.00000 -0.00000 -0.00000 2.19468 A48 2.12113 0.00000 0.00000 -0.00000 -0.00000 2.12113 A49 1.94722 0.00000 0.00000 -0.00000 -0.00000 1.94722 A50 2.10343 -0.00000 0.00000 0.00000 0.00000 2.10343 A51 2.23234 -0.00000 0.00000 -0.00000 -0.00000 2.23234 A52 2.00302 -0.00000 0.00000 0.00000 0.00000 2.00303 A53 2.09263 0.00000 0.00000 0.00000 0.00000 2.09263 A54 2.18740 -0.00000 0.00000 -0.00000 -0.00000 2.18740 A55 2.12263 0.00000 0.00000 -0.00000 -0.00000 2.12263 A56 2.07996 -0.00000 0.00000 0.00000 0.00000 2.07996 A57 2.08059 -0.00000 0.00000 0.00000 0.00000 2.08059 A58 2.10548 0.00000 0.00000 -0.00000 -0.00000 2.10548 A59 2.10457 -0.00000 0.00000 -0.00000 -0.00000 2.10456 A60 2.07304 -0.00000 0.00000 0.00000 0.00000 2.07305 A61 2.08885 -0.00000 0.00000 -0.00000 -0.00000 2.08885 A62 2.10323 0.00000 0.00000 0.00000 0.00000 2.10323 A63 2.09110 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0.19016 0.00000 0.00000 0.00011 0.00011 0.19027 D82 -2.95338 0.00000 0.00000 0.00011 0.00011 -2.95327 D83 -3.13670 -0.00000 0.00000 0.00000 0.00000 -3.13669 D84 0.01975 0.00000 0.00000 0.00001 0.00001 0.01976 D85 0.00685 -0.00000 0.00000 0.00000 0.00000 0.00685 D86 -3.11989 0.00000 0.00000 0.00001 0.00001 -3.11988 D87 3.13706 -0.00000 0.00000 -0.00000 -0.00000 3.13706 D88 -0.00283 0.00000 0.00000 -0.00000 -0.00000 -0.00283 D89 -0.00643 -0.00000 0.00000 -0.00000 -0.00000 -0.00644 D90 3.13686 0.00000 0.00000 -0.00000 -0.00000 3.13686 D91 -0.00241 0.00000 0.00000 0.00000 0.00000 -0.00241 D92 -3.13883 0.00000 0.00000 0.00000 0.00000 -3.13883 D93 3.12460 -0.00000 0.00000 -0.00001 -0.00001 3.12459 D94 -0.01183 -0.00000 0.00000 -0.00001 -0.00001 -0.01183 D95 -0.00253 -0.00000 0.00000 -0.00000 -0.00000 -0.00253 D96 3.14151 -0.00000 0.00000 -0.00000 -0.00000 3.14151 D97 3.13393 -0.00000 0.00000 -0.00000 -0.00000 3.13393 D98 -0.00521 -0.00000 0.00000 -0.00000 -0.00000 -0.00522 D99 0.00293 -0.00000 0.00000 0.00000 0.00000 0.00293 D100 -3.14033 0.00000 0.00000 0.00000 0.00000 -3.14033 D101 -3.14111 -0.00000 0.00000 0.00000 0.00000 -3.14111 D102 -0.00118 -0.00000 0.00000 -0.00000 -0.00000 -0.00118 D103 0.00159 0.00000 0.00000 0.00000 0.00000 0.00159 D104 3.14145 0.00000 0.00000 0.00000 0.00000 3.14145 D105 -3.13832 0.00000 0.00000 0.00000 0.00000 -3.13832 D106 0.00154 -0.00000 0.00000 0.00000 0.00000 0.00154 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000473 0.000006 NO RMS Displacement 0.000079 0.000004 NO Predicted change in Energy=-2.354882D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.188510 5.322371 7.766488 2 9 0 -0.089087 7.408628 1.300842 3 9 0 3.018635 10.138005 4.854867 4 8 0 2.704141 5.902176 5.079540 5 1 0 1.751869 5.740699 5.041007 6 7 0 4.800923 6.207039 1.524099 7 7 0 4.796725 8.213430 2.572748 8 7 0 4.682198 7.206975 3.467396 9 7 0 1.888446 7.704211 8.784716 10 7 0 -0.105487 9.175419 15.969566 11 6 0 4.868279 7.561479 1.427262 12 6 0 4.674088 6.022823 2.823623 13 6 0 4.422032 7.484884 4.853781 14 6 0 2.921143 7.294577 5.179195 15 6 0 2.066609 8.088751 4.133477 16 6 0 1.309885 7.388291 3.190481 17 6 0 0.634007 8.094814 2.203749 18 6 0 0.635224 9.495073 2.176551 19 6 0 1.423556 10.150022 3.093807 20 6 0 2.147789 9.478483 4.036139 21 6 0 2.567344 7.821903 6.508831 22 6 0 2.206548 7.097839 7.633820 23 6 0 1.755197 5.482479 9.397244 24 6 0 1.645906 6.824817 9.770343 25 6 0 1.277097 7.307653 11.108645 26 6 0 1.214319 6.443091 12.210386 27 6 0 0.858389 6.919476 13.462970 28 6 0 0.561252 8.279262 13.629809 29 6 0 0.626667 9.153893 12.535800 30 6 0 0.983070 8.667197 11.287910 31 6 0 0.193677 8.774244 14.920109 32 1 0 4.980592 8.082813 0.486731 33 1 0 4.574475 5.080623 3.341359 34 1 0 1.289089 6.305489 3.159158 35 1 0 -0.025391 10.009026 1.479322 36 1 0 2.580458 8.898653 6.637604 37 1 0 1.581229 4.606565 10.008039 38 1 0 1.456889 5.390848 12.101123 39 1 0 0.812947 6.248930 14.314803 40 1 0 0.396603 10.205629 12.671775 41 1 0 1.037288 9.333185 10.433404 42 1 0 4.724830 8.511742 5.047553 43 1 0 4.997035 6.802494 5.484925 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165507 0.000000 3 F 5.688319 5.453304 0.000000 4 O 2.796737 4.934580 4.253426 0.000000 5 H 2.791756 4.489982 4.579917 0.966634 0.000000 6 N 6.824570 5.040422 5.451886 4.138912 4.677909 7 N 6.491220 5.112398 3.474718 4.000601 4.634419 8 N 5.315299 5.244023 3.644648 2.866046 3.634975 9 N 2.607678 7.746378 4.758612 4.200120 4.229585 10 N 9.348737 14.774751 11.585475 11.713273 11.605191 11 C 7.237441 4.961332 4.669920 4.558060 5.107484 12 C 5.576795 5.189138 4.878647 2.997400 3.679096 13 C 4.260157 5.742768 3.001430 2.346717 3.194840 14 C 3.334731 4.910816 2.863526 1.412728 1.949573 15 C 4.567985 3.624005 2.371961 2.466291 2.536931 16 C 5.097044 2.351227 3.640184 2.778675 2.516815 17 C 6.406792 1.344975 4.109685 4.166928 3.852468 18 C 7.146435 2.375868 3.642442 5.061291 4.852559 19 C 6.762049 3.608053 2.376079 4.860784 4.831304 20 C 5.584839 4.095090 1.365159 3.766720 3.890699 21 C 2.823628 5.860936 2.881595 2.397277 2.674120 22 C 1.780509 6.743377 4.198175 2.863835 2.961628 23 C 1.694922 8.524269 6.625963 4.440631 4.363885 24 C 2.562654 8.665073 6.084694 4.896402 4.853160 25 C 3.992747 9.903012 7.081919 6.353103 6.284662 26 C 4.685433 11.029473 8.426838 7.304869 7.223732 27 C 6.063816 12.208781 9.440605 8.644281 8.550864 28 C 6.765331 12.376767 9.300175 9.129600 9.034899 29 C 6.313972 11.392213 8.104734 8.395556 8.311913 30 C 5.004133 10.122995 6.905855 7.010797 6.941126 31 C 8.189571 13.690482 10.542738 10.554051 10.451173 32 H 8.271072 5.178702 5.210922 5.570575 6.054055 33 H 5.033194 5.597511 5.503496 2.682233 3.360299 34 H 4.796141 2.563128 4.533756 2.419277 2.018541 35 H 8.148285 2.607294 4.547201 6.105582 5.836340 36 H 3.770648 6.150420 2.214982 3.379605 3.634330 37 H 2.430168 9.298214 7.695333 5.218202 5.097724 38 H 4.396478 11.095384 8.802430 7.149805 7.074931 39 H 6.755081 13.096631 10.463286 9.433289 9.335051 40 H 7.149753 11.719949 8.245220 9.026985 8.944326 41 H 4.952210 9.400868 5.974407 6.573741 6.518783 42 H 4.898736 6.199072 2.364944 3.300612 4.064138 43 H 3.909489 6.613818 3.928953 2.496452 3.443192 6 7 8 9 10 6 N 0.000000 7 N 2.263910 0.000000 8 N 2.188691 1.351466 0.000000 9 N 7.964960 6.877931 6.027121 0.000000 10 N 15.542060 14.297965 13.531480 7.600151 0.000000 11 C 1.359567 1.319962 2.079049 7.939263 15.453859 12 C 1.318630 2.208333 1.347860 6.791280 14.338724 13 C 3.586534 2.423692 1.437701 4.681817 12.120932 14 C 4.251592 3.340010 2.457488 3.772803 11.363545 15 C 4.222104 3.147214 2.839454 4.670507 12.082709 16 C 4.044691 3.636001 3.388518 5.632939 12.980837 17 C 4.624804 4.180724 4.332772 6.710835 13.827952 18 C 5.346953 4.372376 4.824901 6.960287 13.816587 19 C 5.423809 3.924304 4.406794 6.211647 13.002807 20 C 4.904264 3.280051 3.450571 5.075853 12.148077 21 C 5.695982 4.540505 3.755140 2.377899 9.923786 22 C 6.697237 5.793790 4.847663 1.339193 8.896432 23 C 8.472770 7.955044 6.834056 2.308471 7.765008 24 C 8.850780 7.978802 7.006587 1.342990 6.857337 25 C 10.270940 9.277378 8.366214 2.435498 5.387823 26 C 11.274580 10.433206 9.436608 3.712154 4.831039 27 C 12.593163 11.652542 10.705871 4.854162 3.507329 28 C 12.992964 11.840699 11.018468 5.056388 2.592701 29 C 12.139436 10.841414 10.122933 4.214771 3.511020 30 C 10.768489 9.523860 8.773610 2.830729 4.833337 31 C 14.396886 13.189385 12.400314 6.454476 1.162669 32 H 2.151033 2.098175 3.120977 8.863479 16.333406 33 H 2.150006 3.233363 2.132807 6.612723 14.076257 34 H 3.875059 4.035793 3.524326 5.827740 13.201814 35 H 6.144137 5.260471 5.827977 7.895804 14.514423 36 H 6.190572 4.680216 4.162848 2.552579 9.714752 37 H 9.214400 8.867493 7.691434 3.344595 7.698002 38 H 11.123046 10.483864 9.393731 4.066503 5.632836 39 H 13.398053 12.554107 11.556609 5.818626 3.485125 40 H 12.635562 11.194653 10.586729 4.857151 3.491254 41 H 10.164322 8.785051 8.144410 2.469048 5.655078 42 H 4.210958 2.493755 2.049666 4.760626 11.960886 43 H 4.010133 3.242165 2.081622 4.622233 11.899336 11 12 13 14 15 11 C 0.000000 12 C 2.086862 0.000000 13 C 3.456304 2.514497 0.000000 14 C 4.235514 3.199827 1.547507 0.000000 15 C 3.930772 3.575293 2.536043 1.566675 0.000000 16 C 3.975060 3.649240 3.530065 2.561235 1.397325 17 C 4.337792 4.582537 4.663027 3.837272 2.403380 18 C 4.713700 5.365411 5.054536 4.368465 2.802884 19 C 4.619961 5.260487 4.380791 3.839945 2.396511 20 C 4.228736 4.449041 3.132915 2.583428 1.395500 21 C 5.584305 4.610403 2.508514 1.473492 2.442182 22 C 6.769131 5.512023 3.575861 2.564085 3.640589 23 C 8.805347 7.212793 5.636017 4.736567 5.881911 24 C 8.974038 7.620367 5.684641 4.788062 5.792131 25 C 10.329094 9.046100 7.003238 6.153164 7.063031 26 C 11.440191 10.012889 8.092860 7.285322 8.286800 27 C 12.702348 11.338397 9.334740 8.544974 9.479791 28 C 12.960241 11.780517 9.620568 8.829018 9.616794 29 C 11.996944 10.977777 8.729479 7.927251 8.591100 30 C 10.655976 9.605231 7.390692 6.554129 7.259102 31 C 14.331072 13.189745 10.994198 10.223204 10.969467 32 H 1.081204 3.130267 4.443044 5.184773 4.667986 33 H 3.147179 1.079683 2.844491 3.318545 3.995708 34 H 4.169841 3.413312 3.752073 2.778929 2.175743 35 H 5.471855 6.307302 6.126813 5.453381 3.886960 36 H 5.845496 5.215375 2.927826 2.194558 2.681536 37 H 9.652251 7.949050 6.551431 5.686696 6.846291 38 H 11.414050 9.839805 8.105617 7.326753 8.434087 39 H 13.574138 12.124634 10.201177 9.433833 10.421901 40 H 12.386544 11.522970 9.204757 8.425335 8.953917 41 H 9.946156 9.060550 6.782691 5.942352 6.503630 42 H 3.745675 3.338136 1.087967 2.179932 2.842639 43 H 4.130044 2.791901 1.092990 2.155213 3.473941 16 17 18 19 20 16 C 0.000000 17 C 1.389109 0.000000 18 C 2.433465 1.400524 0.000000 19 C 2.765759 2.374756 1.375421 0.000000 20 C 2.405436 2.750223 2.397122 1.365089 0.000000 21 C 3.575007 4.727156 5.030033 4.288447 3.005743 22 C 4.542206 5.740428 6.164217 5.526356 4.314420 23 C 6.508021 7.734839 8.336286 7.850430 6.698031 24 C 6.612489 7.738875 8.112794 7.462075 6.338369 25 C 7.918642 8.962720 9.218411 8.505182 7.449224 26 C 9.069797 10.158628 10.503703 9.843634 8.769451 27 C 10.293088 11.322624 11.578719 10.875448 9.852726 28 C 10.503993 11.427780 11.517846 10.735486 9.797639 29 C 9.535152 10.386191 10.364869 9.527777 8.640799 30 C 8.204314 9.108866 9.155503 8.338832 7.389380 31 C 11.863852 12.742109 12.771563 11.969411 11.080402 32 H 4.611585 4.673447 4.871570 4.870596 4.750891 33 H 4.000706 5.089872 6.030079 5.973975 5.070769 34 H 1.083455 2.131578 3.400957 3.847439 3.402110 35 H 3.402834 2.150304 1.089352 2.173911 3.397278 36 H 3.972180 4.908554 4.903126 3.932282 2.700190 37 H 7.368224 8.600701 9.280336 8.863486 7.727882 38 H 9.132959 10.293036 10.771115 10.187374 9.068080 39 H 11.193554 12.252222 12.566073 11.895466 10.856462 40 H 9.933097 10.681360 10.521955 9.633026 8.841357 41 H 7.504456 8.332072 8.268221 7.395006 6.494561 42 H 4.046320 4.999588 5.092589 4.171269 2.932351 43 H 4.382090 5.610011 6.100878 5.449141 4.168705 21 22 23 24 25 21 C 0.000000 22 C 1.385656 0.000000 23 C 3.804657 2.433674 0.000000 24 C 3.532802 2.225667 1.397504 0.000000 25 C 4.804943 3.603097 2.547299 1.469762 0.000000 26 C 6.019927 4.728443 3.021438 2.507148 1.401871 27 C 7.217683 5.985678 4.404469 3.776855 2.422570 28 C 7.412281 6.328874 5.211728 4.264664 2.795126 29 C 6.470299 5.545520 4.960181 3.756487 2.422485 30 C 5.105295 4.160788 3.783282 2.477241 1.402479 31 C 8.791521 7.742868 6.616351 5.694675 4.225157 32 H 6.492883 7.729578 9.826605 9.944252 11.275717 33 H 4.645005 5.301081 6.692052 7.276714 8.727147 34 H 3.892783 4.635963 6.309384 6.641144 8.012416 35 H 6.066444 7.164803 9.292664 9.037337 10.085521 36 H 1.084501 2.091694 4.468434 3.871464 4.921405 37 H 4.853378 3.497769 1.081925 2.231888 2.932526 38 H 6.198134 4.840724 2.721828 2.743087 2.165982 39 H 8.153855 6.877377 5.065340 4.655919 3.408194 40 H 6.955296 6.189931 5.905630 4.626981 3.408359 41 H 4.475189 3.768503 4.051784 2.664954 2.148543 42 H 2.695544 3.876808 6.075769 5.884746 7.076265 43 H 2.826832 3.534373 5.249590 5.440163 6.761608 26 27 28 29 30 26 C 0.000000 27 C 1.386577 0.000000 28 C 2.410972 1.401836 0.000000 29 C 2.792791 2.430218 1.402183 0.000000 30 C 2.418902 2.793020 2.410999 1.386047 0.000000 31 C 3.717336 2.450563 1.430032 2.452865 3.718531 32 H 12.422463 13.664871 13.867576 12.856280 11.532006 33 H 9.581576 10.937901 11.497367 10.803447 9.429176 34 H 9.052582 10.331071 10.679891 9.822099 8.470414 35 H 11.375786 12.407022 12.287008 11.108651 9.951175 36 H 6.241155 7.312200 7.304229 6.218614 4.922454 37 H 2.890983 4.220024 5.257973 5.289514 4.299372 38 H 1.085354 2.132963 3.388507 3.877979 3.408853 39 H 2.151133 1.085043 2.157503 3.411505 3.878021 40 H 3.877916 3.411457 2.157737 1.085157 2.150767 41 H 3.397300 3.877662 3.399172 2.149610 1.084740 42 H 8.240703 9.397017 9.541727 8.560440 7.277842 43 H 7.724632 8.988397 9.391281 8.622299 7.298196 31 32 33 34 35 31 C 0.000000 32 H 15.222189 0.000000 33 H 12.919044 4.162569 0.000000 34 H 12.067090 4.891620 3.511019 0.000000 35 H 13.499164 5.454851 6.993934 4.273862 0.000000 36 H 8.620446 6.652780 5.423900 4.526778 5.884832 37 H 6.589635 10.690897 7.323174 7.062497 10.222858 38 H 4.581457 12.432106 9.303174 8.990187 11.676788 39 H 2.669663 14.558434 11.658924 11.165945 13.401146 40 H 2.673023 13.190701 11.435775 10.319763 11.202130 41 H 4.599415 10.772622 8.994058 7.883211 9.042214 42 H 10.865893 4.588081 3.834877 4.498655 6.126885 43 H 10.769529 5.159596 2.781775 4.405118 7.179935 36 37 38 39 40 36 H 0.000000 37 H 5.548000 0.000000 38 H 6.589168 2.238652 0.000000 39 H 8.311709 4.672884 2.459948 0.000000 40 H 6.548940 6.312555 4.963060 4.304458 0.000000 41 H 4.120472 4.776793 4.301090 4.962683 2.486350 42 H 2.697461 7.052592 8.376889 10.310436 8.929253 43 H 3.400352 6.078519 7.635408 9.786715 9.186735 41 42 43 41 H 0.000000 42 H 6.578763 0.000000 43 H 6.824327 1.785194 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3404983 0.0578818 0.0550405 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2816.3922429755 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2816.3473208498 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 : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.99D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-15847.chk" B after Tr= -0.000103 0.000061 -0.000035 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= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 2549. Iteration 1 A*A^-1 deviation from orthogonality is 2.49D-15 for 2283 2104. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2549. Iteration 1 A^-1*A deviation from orthogonality is 1.55D-15 for 2313 24. Error on total polarization charges = 0.00602 SCF Done: E(RAPFD) = -1753.57757939 A.U. after 6 cycles NFock= 6 Conv=0.26D-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 0.000000613 -0.000000165 0.000000023 2 9 -0.000000501 -0.000000368 0.000000368 3 9 -0.000000649 0.000000340 0.000000079 4 8 0.000000074 0.000000092 -0.000000072 5 1 0.000000334 -0.000000058 0.000000016 6 7 -0.000000299 0.000000572 -0.000000193 7 7 -0.000000659 0.000000663 -0.000000490 8 7 -0.000000212 0.000000598 -0.000000107 9 7 0.000000185 -0.000000055 0.000000036 10 7 0.000000682 -0.000000627 0.000000310 11 6 -0.000000642 0.000000919 -0.000000281 12 6 -0.000000201 0.000000581 -0.000000493 13 6 -0.000000298 0.000000472 -0.000000392 14 6 -0.000000080 0.000000372 -0.000000073 15 6 -0.000000381 0.000000039 0.000000082 16 6 -0.000000341 -0.000000067 0.000000044 17 6 -0.000000818 -0.000000502 0.000000049 18 6 -0.000000968 -0.000000206 0.000000273 19 6 -0.000000927 -0.000000188 0.000000135 20 6 -0.000001138 -0.000000128 -0.000000167 21 6 -0.000000090 0.000000101 -0.000000269 22 6 0.000000176 0.000000069 0.000000045 23 6 0.000000780 -0.000000078 -0.000000006 24 6 0.000000539 -0.000000144 0.000000152 25 6 0.000000528 -0.000000311 0.000000111 26 6 0.000000929 -0.000000286 -0.000000024 27 6 0.000000891 -0.000000414 0.000000197 28 6 0.000000626 -0.000000464 0.000000205 29 6 0.000000307 -0.000000347 0.000000148 30 6 0.000000265 -0.000000390 0.000000131 31 6 0.000000634 -0.000000560 0.000000284 32 1 -0.000000861 0.000000737 -0.000000320 33 1 0.000000193 0.000000629 -0.000000257 34 1 -0.000000155 -0.000000152 0.000000117 35 1 -0.000001197 -0.000000477 0.000000299 36 1 -0.000000345 0.000000120 -0.000000023 37 1 0.000001045 -0.000000211 0.000000029 38 1 0.000001098 -0.000000229 0.000000070 39 1 0.000001169 -0.000000402 0.000000150 40 1 0.000000062 -0.000000481 0.000000253 41 1 0.000000011 -0.000000295 0.000000148 42 1 -0.000000415 0.000000618 -0.000000290 43 1 0.000000033 0.000000685 -0.000000296 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001197 RMS 0.000000452 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000262 RMS 0.000000043 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 27 DE= -5.55D-11 DEPred=-2.35D-11 R= 2.36D+00 Trust test= 2.36D+00 RLast= 2.26D-04 DXMaxT set to 1.26D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= -1 1 0 1 -1 0 0 Eigenvalues --- 0.00073 0.00254 0.00549 0.00602 0.00972 Eigenvalues --- 0.01229 0.01352 0.01503 0.01574 0.01795 Eigenvalues --- 0.01827 0.01831 0.01948 0.02021 0.02053 Eigenvalues --- 0.02062 0.02123 0.02129 0.02156 0.02166 Eigenvalues --- 0.02168 0.02185 0.02195 0.02200 0.02205 Eigenvalues --- 0.02218 0.02315 0.02405 0.02454 0.02484 Eigenvalues --- 0.02584 0.03470 0.04632 0.05357 0.05547 Eigenvalues --- 0.05745 0.06187 0.06463 0.07281 0.07517 Eigenvalues --- 0.08216 0.08289 0.09307 0.12714 0.14072 Eigenvalues --- 0.15575 0.15726 0.15893 0.15925 0.15972 Eigenvalues --- 0.16003 0.16005 0.16019 0.16053 0.16170 Eigenvalues --- 0.16314 0.16491 0.19548 0.21794 0.22064 Eigenvalues --- 0.22881 0.23102 0.23194 0.23610 0.23712 Eigenvalues --- 0.23978 0.24520 0.24770 0.24943 0.24978 Eigenvalues --- 0.25009 0.25061 0.25883 0.26195 0.26348 Eigenvalues --- 0.27369 0.29739 0.33101 0.34038 0.34442 Eigenvalues --- 0.34618 0.34899 0.35096 0.35272 0.35302 Eigenvalues --- 0.35324 0.35401 0.35458 0.35536 0.35768 Eigenvalues --- 0.35949 0.36140 0.36675 0.37697 0.40030 Eigenvalues --- 0.40781 0.41257 0.41533 0.42249 0.42345 Eigenvalues --- 0.43080 0.43906 0.44744 0.45204 0.45473 Eigenvalues --- 0.46149 0.46372 0.46577 0.47312 0.48701 Eigenvalues --- 0.49551 0.51323 0.51860 0.52335 0.53575 Eigenvalues --- 0.54288 0.54445 0.54902 0.56141 0.59071 Eigenvalues --- 0.61230 0.67995 1.26325 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-1.44992845D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.65284 0.34716 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002848 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36467 0.00000 -0.00000 0.00000 0.00000 3.36467 R2 3.20294 -0.00000 -0.00000 -0.00000 -0.00000 3.20294 R3 2.54163 -0.00000 0.00000 -0.00000 -0.00000 2.54163 R4 2.57978 0.00000 -0.00000 0.00000 0.00000 2.57978 R5 1.82667 -0.00000 0.00000 -0.00000 -0.00000 1.82667 R6 2.66967 0.00000 -0.00000 0.00000 0.00000 2.66967 R7 2.56921 0.00000 -0.00000 0.00000 0.00000 2.56921 R8 2.49185 -0.00000 0.00000 -0.00000 -0.00000 2.49185 R9 2.55390 0.00000 -0.00000 0.00000 0.00000 2.55390 R10 2.49437 -0.00000 0.00000 -0.00000 -0.00000 2.49437 R11 2.54709 0.00000 -0.00000 0.00000 0.00000 2.54709 R12 2.71686 -0.00000 0.00000 -0.00000 -0.00000 2.71686 R13 2.53071 0.00000 -0.00000 0.00000 -0.00000 2.53071 R14 2.53788 0.00000 0.00000 -0.00000 0.00000 2.53788 R15 2.19713 0.00000 -0.00000 0.00000 0.00000 2.19713 R16 2.04318 -0.00000 0.00000 -0.00000 -0.00000 2.04318 R17 2.04030 0.00000 0.00000 -0.00000 -0.00000 2.04030 R18 2.92436 -0.00000 -0.00000 -0.00000 -0.00000 2.92436 R19 2.05596 0.00000 0.00000 -0.00000 -0.00000 2.05596 R20 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R21 2.96059 -0.00000 0.00000 -0.00000 0.00000 2.96059 R22 2.78450 -0.00000 -0.00000 -0.00000 -0.00000 2.78450 R23 2.64056 -0.00000 0.00000 0.00000 0.00000 2.64056 R24 2.63711 -0.00000 0.00000 -0.00000 -0.00000 2.63711 R25 2.62504 -0.00000 -0.00000 -0.00000 -0.00000 2.62504 R26 2.04743 -0.00000 0.00000 -0.00000 0.00000 2.04743 R27 2.64661 0.00000 0.00000 0.00000 0.00000 2.64661 R28 2.59917 -0.00000 -0.00000 0.00000 -0.00000 2.59917 R29 2.05858 -0.00000 0.00000 -0.00000 -0.00000 2.05858 R30 2.57964 -0.00000 0.00000 -0.00000 -0.00000 2.57964 R31 2.61851 0.00000 0.00000 0.00000 0.00000 2.61851 R32 2.04941 0.00000 0.00000 0.00000 0.00000 2.04941 R33 2.64090 0.00000 0.00000 -0.00000 0.00000 2.64090 R34 2.04454 0.00000 -0.00000 -0.00000 -0.00000 2.04454 R35 2.77745 -0.00000 0.00000 0.00000 0.00000 2.77745 R36 2.64915 -0.00000 0.00000 -0.00000 0.00000 2.64915 R37 2.65030 -0.00000 0.00000 0.00000 0.00000 2.65030 R38 2.62025 0.00000 -0.00000 0.00000 -0.00000 2.62025 R39 2.05102 -0.00000 -0.00000 -0.00000 -0.00000 2.05102 R40 2.64909 0.00000 -0.00000 0.00000 0.00000 2.64909 R41 2.05043 0.00000 0.00000 -0.00000 -0.00000 2.05043 R42 2.64974 0.00000 -0.00000 0.00000 0.00000 2.64974 R43 2.70237 0.00000 0.00000 -0.00000 0.00000 2.70237 R44 2.61925 0.00000 0.00000 -0.00000 -0.00000 2.61925 R45 2.05065 0.00000 0.00000 -0.00000 0.00000 2.05065 R46 2.04986 0.00000 -0.00000 -0.00000 -0.00000 2.04986 A1 1.55088 0.00000 0.00000 -0.00000 0.00000 1.55088 A2 1.89524 0.00000 0.00000 0.00000 0.00000 1.89524 A3 1.78660 0.00000 -0.00000 0.00000 0.00000 1.78660 A4 1.78365 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0.00000 0.00000 -0.01183 D95 -0.00253 0.00000 0.00000 -0.00000 0.00000 -0.00253 D96 3.14151 0.00000 0.00000 -0.00000 0.00000 3.14151 D97 3.13393 0.00000 0.00000 -0.00000 0.00000 3.13393 D98 -0.00522 -0.00000 0.00000 -0.00000 0.00000 -0.00522 D99 0.00293 0.00000 -0.00000 0.00000 -0.00000 0.00293 D100 -3.14033 0.00000 -0.00000 0.00000 -0.00000 -3.14033 D101 -3.14111 0.00000 -0.00000 0.00000 -0.00000 -3.14111 D102 -0.00118 0.00000 0.00000 0.00000 0.00000 -0.00118 D103 0.00159 -0.00000 -0.00000 -0.00000 -0.00000 0.00159 D104 3.14145 -0.00000 -0.00000 -0.00000 -0.00000 3.14145 D105 -3.13832 -0.00000 -0.00000 -0.00000 -0.00000 -3.13832 D106 0.00154 0.00000 -0.00000 0.00000 -0.00000 0.00154 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000169 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-6.172309D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.188519 5.322370 7.766489 2 9 0 -0.089098 7.408606 1.300861 3 9 0 3.018628 10.138005 4.854865 4 8 0 2.704163 5.902175 5.079543 5 1 0 1.751893 5.740691 5.041008 6 7 0 4.800924 6.207051 1.524092 7 7 0 4.796717 8.213442 2.572741 8 7 0 4.682203 7.206988 3.467389 9 7 0 1.888454 7.704209 8.784716 10 7 0 -0.105493 9.175427 15.969560 11 6 0 4.868269 7.561492 1.427254 12 6 0 4.674098 6.022835 2.823617 13 6 0 4.422042 7.484894 4.853776 14 6 0 2.921156 7.294577 5.179197 15 6 0 2.066610 8.088745 4.133483 16 6 0 1.309885 7.388279 3.190491 17 6 0 0.633996 8.094797 2.203764 18 6 0 0.635204 9.495056 2.176565 19 6 0 1.423537 10.150010 3.093816 20 6 0 2.147780 9.478477 4.036144 21 6 0 2.567357 7.821902 6.508833 22 6 0 2.206560 7.097837 7.633821 23 6 0 1.755199 5.482477 9.397243 24 6 0 1.645909 6.824815 9.770343 25 6 0 1.277095 7.307652 11.108643 26 6 0 1.214269 6.443083 12.210376 27 6 0 0.858337 6.919470 13.462958 28 6 0 0.561248 8.279266 13.629805 29 6 0 0.626710 9.153904 12.535804 30 6 0 0.983114 8.667205 11.287915 31 6 0 0.193672 8.774250 14.920104 32 1 0 4.980573 8.082827 0.486722 33 1 0 4.574496 5.080634 3.341354 34 1 0 1.289097 6.305476 3.159169 35 1 0 -0.025420 10.009004 1.479341 36 1 0 2.580470 8.898651 6.637607 37 1 0 1.581230 4.606562 10.008036 38 1 0 1.456800 5.390832 12.101109 39 1 0 0.812857 6.248918 14.314785 40 1 0 0.396682 10.205647 12.671784 41 1 0 1.037369 9.333199 10.433416 42 1 0 4.724833 8.511755 5.047546 43 1 0 4.997053 6.802509 5.484917 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165491 0.000000 3 F 5.688320 5.453304 0.000000 4 O 2.796737 4.934580 4.253426 0.000000 5 H 2.791753 4.489976 4.579917 0.966634 0.000000 6 N 6.824576 5.040424 5.451883 4.138912 4.677903 7 N 6.491226 5.112399 3.474714 4.000600 4.634414 8 N 5.315309 5.244025 3.644645 2.866046 3.634972 9 N 2.607678 7.746365 4.758612 4.200121 4.229587 10 N 9.348738 14.774729 11.585470 11.713274 11.605194 11 C 7.237446 4.961334 4.669916 4.558059 5.107478 12 C 5.576804 5.189140 4.878645 2.997400 3.679091 13 C 4.260168 5.742770 3.001428 2.346717 3.194839 14 C 3.334732 4.910816 2.863526 1.412728 1.949573 15 C 4.567979 3.624005 2.371961 2.466291 2.536929 16 C 5.097032 2.351227 3.640184 2.778675 2.516810 17 C 6.406778 1.344975 4.109685 4.166928 3.852462 18 C 7.146422 2.375868 3.642442 5.061291 4.852554 19 C 6.762040 3.608054 2.376079 4.860784 4.831302 20 C 5.584833 4.095090 1.365159 3.766720 3.890697 21 C 2.823628 5.860933 2.881595 2.397277 2.674123 22 C 1.780509 6.743367 4.198175 2.863835 2.961629 23 C 1.694922 8.524248 6.625963 4.440632 4.363883 24 C 2.562654 8.665055 6.084694 4.896403 4.853160 25 C 3.992747 9.902992 7.081918 6.353104 6.284663 26 C 4.685434 11.029438 8.426844 7.304871 7.223727 27 C 6.063817 12.208746 9.440609 8.644282 8.550860 28 C 6.765333 12.376746 9.300172 9.129602 9.034901 29 C 6.313974 11.392207 8.104723 8.395557 8.311921 30 C 5.004135 10.122991 6.905845 7.010797 6.941135 31 C 8.189573 13.690461 10.542734 10.554052 10.451176 32 H 8.271076 5.178702 5.210918 5.570574 6.054048 33 H 5.033204 5.597515 5.503494 2.682234 3.360296 34 H 4.796129 2.563127 4.533756 2.419277 2.018534 35 H 8.148270 2.607294 4.547200 6.105582 5.836335 36 H 3.770648 6.150421 2.214983 3.379605 3.634334 37 H 2.430168 9.298190 7.695333 5.218202 5.097720 38 H 4.396479 11.095339 8.802443 7.149809 7.074921 39 H 6.755081 13.096588 10.463293 9.433290 9.335043 40 H 7.149755 11.719953 8.245204 9.026985 8.944338 41 H 4.952211 9.400880 5.974389 6.573742 6.518798 42 H 4.898747 6.199074 2.364943 3.300612 4.064137 43 H 3.909507 6.613819 3.928952 2.496452 3.443192 6 7 8 9 10 6 N 0.000000 7 N 2.263910 0.000000 8 N 2.188691 1.351466 0.000000 9 N 7.964962 6.877932 6.027125 0.000000 10 N 15.542063 14.297966 13.531484 7.600150 0.000000 11 C 1.359567 1.319962 2.079049 7.939264 15.453859 12 C 1.318630 2.208333 1.347860 6.791284 14.338729 13 C 3.586534 2.423693 1.437701 4.681822 12.120937 14 C 4.251591 3.340009 2.457487 3.772803 11.363544 15 C 4.222104 3.147213 2.839454 4.670501 12.082700 16 C 4.044692 3.636001 3.388520 5.632930 12.980823 17 C 4.624805 4.180725 4.332774 6.710824 13.827933 18 C 5.346954 4.372376 4.824902 6.960275 13.816565 19 C 5.423808 3.924303 4.406795 6.211637 13.002789 20 C 4.904263 3.280049 3.450571 5.075847 12.148066 21 C 5.695982 4.540504 3.755140 2.377899 9.923785 22 C 6.697239 5.793792 4.847668 1.339193 8.896432 23 C 8.472777 7.955051 6.834066 2.308471 7.765011 24 C 8.850785 7.978807 7.006594 1.342990 6.857337 25 C 10.270944 9.277382 8.366221 2.435498 5.387824 26 C 11.274593 10.433222 9.436627 3.712157 4.831039 27 C 12.593175 11.652555 10.705887 4.854164 3.507329 28 C 12.992968 11.840701 11.018473 5.056387 2.592701 29 C 12.139432 10.841405 10.122927 4.214768 3.511020 30 C 10.768485 9.523851 8.773604 2.830725 4.833337 31 C 14.396889 13.189387 12.400319 6.454476 1.162669 32 H 2.151033 2.098175 3.120977 8.863479 16.333404 33 H 2.150006 3.233363 2.132807 6.612727 14.076264 34 H 3.875060 4.035793 3.524328 5.827732 13.201803 35 H 6.144139 5.260472 5.827979 7.895790 14.514396 36 H 6.190570 4.680214 4.162846 2.552578 9.714749 37 H 9.214407 8.867500 7.691444 3.344595 7.698007 38 H 11.123069 10.483891 9.393762 4.066509 5.632835 39 H 13.398069 12.554127 11.556632 5.818629 3.485125 40 H 12.635551 11.194635 10.586715 4.857146 3.491254 41 H 10.164310 8.785031 8.144392 2.469041 5.655078 42 H 4.210958 2.493756 2.049666 4.760632 11.960890 43 H 4.010133 3.242166 2.081622 4.622243 11.899347 11 12 13 14 15 11 C 0.000000 12 C 2.086862 0.000000 13 C 3.456304 2.514497 0.000000 14 C 4.235513 3.199827 1.547507 0.000000 15 C 3.930771 3.575294 2.536043 1.566675 0.000000 16 C 3.975060 3.649241 3.530066 2.561235 1.397325 17 C 4.337792 4.582539 4.663028 3.837272 2.403380 18 C 4.713701 5.365413 5.054537 4.368465 2.802884 19 C 4.619960 5.260487 4.380791 3.839945 2.396511 20 C 4.228734 4.449041 3.132916 2.583428 1.395500 21 C 5.584304 4.610403 2.508514 1.473492 2.442180 22 C 6.769132 5.512027 3.575867 2.564086 3.640584 23 C 8.805353 7.212803 5.636029 4.736568 5.881903 24 C 8.974042 7.620374 5.684651 4.788063 5.792124 25 C 10.329097 9.046106 7.003247 6.153165 7.063023 26 C 11.440204 10.012905 8.092882 7.285326 8.286790 27 C 12.702359 11.338412 9.334759 8.544977 9.479781 28 C 12.960243 11.780523 9.620574 8.829018 9.616785 29 C 11.996936 10.977774 8.729473 7.927247 8.591093 30 C 10.655969 9.605228 7.390685 6.554125 7.259097 31 C 14.331073 13.189750 10.994204 10.223203 10.969459 32 H 1.081204 3.130267 4.443044 5.184772 4.667984 33 H 3.147179 1.079683 2.844491 3.318545 3.995709 34 H 4.169841 3.413314 3.752074 2.778930 2.175743 35 H 5.471857 6.307304 6.126815 5.453381 3.886959 36 H 5.845494 5.215373 2.927823 2.194557 2.681537 37 H 9.652257 7.949060 6.551443 5.686696 6.846282 38 H 11.414073 9.839832 8.105652 7.326762 8.434078 39 H 13.574155 12.124655 10.201204 9.433838 10.421890 40 H 12.386529 11.522960 9.204742 8.425328 8.953911 41 H 9.946140 9.060538 6.782671 5.942344 6.503627 42 H 3.745676 3.338136 1.087967 2.179932 2.842639 43 H 4.130045 2.791901 1.092990 2.155213 3.473942 16 17 18 19 20 16 C 0.000000 17 C 1.389109 0.000000 18 C 2.433465 1.400524 0.000000 19 C 2.765759 2.374757 1.375421 0.000000 20 C 2.405436 2.750223 2.397122 1.365089 0.000000 21 C 3.575005 4.727153 5.030030 4.288445 3.005741 22 C 4.542198 5.740419 6.164208 5.526349 4.314416 23 C 6.508007 7.734821 8.336268 7.850418 6.698024 24 C 6.612477 7.738859 8.112778 7.462063 6.338362 25 C 7.918630 8.962703 9.218393 8.505169 7.449216 26 C 9.069777 10.158600 10.503676 9.843616 8.769443 27 C 10.293068 11.322596 11.578691 10.875429 9.852716 28 C 10.503980 11.427762 11.517826 10.735469 9.797629 29 C 9.535147 10.386184 10.364858 9.527765 8.640789 30 C 8.204310 9.108861 9.155494 8.338822 7.389371 31 C 11.863839 12.742090 12.771542 11.969394 11.080391 32 H 4.611585 4.673446 4.871570 4.870594 4.750889 33 H 4.000709 5.089875 6.030081 5.973976 5.070769 34 H 1.083455 2.131578 3.400956 3.847439 3.402110 35 H 3.402833 2.150304 1.089352 2.173911 3.397278 36 H 3.972180 4.908554 4.903126 3.932283 2.700191 37 H 7.368209 8.600681 9.280317 8.863472 7.727874 38 H 9.132934 10.293001 10.771083 10.187355 9.068073 39 H 11.193529 12.252188 12.566040 11.895445 10.856452 40 H 9.933097 10.681360 10.521951 9.633016 8.841346 41 H 7.504461 8.332078 8.268223 7.395001 6.494553 42 H 4.046322 4.999590 5.092590 4.171270 2.932352 43 H 4.382091 5.610012 6.100879 5.449141 4.168705 21 22 23 24 25 21 C 0.000000 22 C 1.385656 0.000000 23 C 3.804658 2.433674 0.000000 24 C 3.532803 2.225667 1.397504 0.000000 25 C 4.804943 3.603097 2.547299 1.469763 0.000000 26 C 6.019932 4.728445 3.021437 2.507148 1.401871 27 C 7.217686 5.985680 4.404469 3.776856 2.422570 28 C 7.412280 6.328874 5.211730 4.264665 2.795126 29 C 6.470295 5.545518 4.960184 3.756487 2.422485 30 C 5.105290 4.160786 3.783285 2.477241 1.402479 31 C 8.791520 7.742868 6.616353 5.694676 4.225157 32 H 6.492882 7.729578 9.826609 9.944254 11.275719 33 H 4.645006 5.301086 6.692063 7.276723 8.727155 34 H 3.892781 4.635956 6.309370 6.641133 8.012405 35 H 6.066441 7.164792 9.292643 9.037317 10.085499 36 H 1.084502 2.091694 4.468435 3.871464 4.921405 37 H 4.853378 3.497769 1.081925 2.231889 2.932528 38 H 6.198143 4.840730 2.721825 2.743089 2.165983 39 H 8.153860 6.877380 5.065339 4.655920 3.408194 40 H 6.955288 6.189928 5.905634 4.626981 3.408359 41 H 4.475180 3.768498 4.051788 2.664953 2.148543 42 H 2.695545 3.876814 6.075781 5.884756 7.076274 43 H 2.826833 3.534383 5.249609 5.440178 6.761623 26 27 28 29 30 26 C 0.000000 27 C 1.386577 0.000000 28 C 2.410972 1.401836 0.000000 29 C 2.792791 2.430218 1.402183 0.000000 30 C 2.418902 2.793020 2.410999 1.386047 0.000000 31 C 3.717336 2.450563 1.430032 2.452865 3.718531 32 H 12.422474 13.664880 13.867576 12.856271 11.531997 33 H 9.581594 10.937918 11.497376 10.803447 9.429176 34 H 9.052562 10.331051 10.679880 9.822096 8.470413 35 H 11.375752 12.406987 12.286983 11.108638 9.951165 36 H 6.241160 7.312204 7.304227 6.218606 4.922447 37 H 2.890980 4.220024 5.257977 5.289521 4.299378 38 H 1.085354 2.132962 3.388507 3.877979 3.408853 39 H 2.151133 1.085043 2.157503 3.411505 3.878020 40 H 3.877916 3.411457 2.157737 1.085157 2.150767 41 H 3.397300 3.877662 3.399172 2.149610 1.084740 42 H 8.240728 9.397039 9.541733 8.560431 7.277832 43 H 7.724664 8.988426 9.391293 8.622295 7.298190 31 32 33 34 35 31 C 0.000000 32 H 15.222188 0.000000 33 H 12.919051 4.162569 0.000000 34 H 12.067079 4.891619 3.511022 0.000000 35 H 13.499138 5.454852 6.993937 4.273862 0.000000 36 H 8.620443 6.652777 5.423899 4.526779 5.884832 37 H 6.589639 10.690902 7.323186 7.062481 10.222835 38 H 4.581457 12.432127 9.303202 8.990160 11.676748 39 H 2.669663 14.558448 11.658946 11.165921 13.401104 40 H 2.673023 13.190684 11.435769 10.319767 11.202126 41 H 4.599415 10.772605 8.994049 7.883219 9.042217 42 H 10.865898 4.588082 3.834877 4.498657 6.126887 43 H 10.769540 5.159597 2.781774 4.405120 7.179936 36 37 38 39 40 36 H 0.000000 37 H 5.548000 0.000000 38 H 6.589179 2.238641 0.000000 39 H 8.311715 4.672881 2.459947 0.000000 40 H 6.548928 6.312563 4.963060 4.304458 0.000000 41 H 4.120456 4.776801 4.301090 4.962683 2.486350 42 H 2.697458 7.052605 8.376930 10.310466 8.929231 43 H 3.400350 6.078539 7.635458 9.786753 9.186720 41 42 43 41 H 0.000000 42 H 6.578736 0.000000 43 H 6.824305 1.785194 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3404979 0.0578818 0.0550406 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2816.3924698899 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2816.3475477777 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 : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.99D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-15847.chk" B after Tr= 0.000037 -0.000022 0.000013 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3012. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3294 220. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3012. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2313 24. Error on total polarization charges = 0.00602 SCF Done: E(RAPFD) = -1753.57757939 A.U. after 6 cycles NFock= 6 Conv=0.11D-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 0.000000621 -0.000000062 0.000000005 2 9 -0.000000561 -0.000000408 0.000000307 3 9 -0.000000731 0.000000306 0.000000049 4 8 0.000000180 0.000000142 -0.000000087 5 1 0.000000224 -0.000000075 0.000000023 6 7 -0.000000319 0.000000605 -0.000000288 7 7 -0.000000661 0.000000652 -0.000000384 8 7 -0.000000242 0.000000634 -0.000000210 9 7 0.000000218 -0.000000049 0.000000009 10 7 0.000000688 -0.000000641 0.000000285 11 6 -0.000000631 0.000000822 -0.000000255 12 6 -0.000000149 0.000000636 -0.000000397 13 6 -0.000000270 0.000000495 -0.000000338 14 6 -0.000000138 0.000000327 -0.000000046 15 6 -0.000000424 -0.000000011 0.000000037 16 6 -0.000000366 -0.000000098 0.000000075 17 6 -0.000000717 -0.000000362 0.000000129 18 6 -0.000000991 -0.000000265 0.000000254 19 6 -0.000001014 -0.000000179 0.000000104 20 6 -0.000000931 -0.000000079 -0.000000124 21 6 -0.000000093 0.000000034 -0.000000151 22 6 0.000000192 0.000000055 0.000000013 23 6 0.000000792 -0.000000126 -0.000000024 24 6 0.000000475 -0.000000150 0.000000090 25 6 0.000000553 -0.000000268 0.000000124 26 6 0.000000897 -0.000000287 0.000000049 27 6 0.000000894 -0.000000311 0.000000195 28 6 0.000000628 -0.000000477 0.000000210 29 6 0.000000271 -0.000000424 0.000000241 30 6 0.000000275 -0.000000365 0.000000128 31 6 0.000000660 -0.000000576 0.000000216 32 1 -0.000000860 0.000000734 -0.000000332 33 1 0.000000183 0.000000605 -0.000000277 34 1 -0.000000151 -0.000000144 0.000000105 35 1 -0.000001193 -0.000000467 0.000000291 36 1 -0.000000340 0.000000112 -0.000000028 37 1 0.000001057 -0.000000204 0.000000043 38 1 0.000001122 -0.000000241 0.000000056 39 1 0.000001177 -0.000000399 0.000000137 40 1 0.000000062 -0.000000491 0.000000241 41 1 0.000000004 -0.000000301 0.000000135 42 1 -0.000000423 0.000000623 -0.000000294 43 1 0.000000032 0.000000679 -0.000000317 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001193 RMS 0.000000447 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000176 RMS 0.000000022 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 28 DE= 1.86D-11 DEPred=-6.17D-12 R=-3.02D+00 Trust test=-3.02D+00 RLast= 7.90D-05 DXMaxT set to 6.31D-02 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 -1 1 0 1 -1 0 0 Eigenvalues --- 0.00068 0.00248 0.00555 0.00609 0.00976 Eigenvalues --- 0.01237 0.01352 0.01502 0.01575 0.01795 Eigenvalues --- 0.01828 0.01834 0.01952 0.02021 0.02053 Eigenvalues --- 0.02062 0.02123 0.02128 0.02152 0.02166 Eigenvalues --- 0.02168 0.02184 0.02195 0.02200 0.02203 Eigenvalues --- 0.02217 0.02316 0.02403 0.02453 0.02483 Eigenvalues --- 0.02588 0.03476 0.04636 0.05359 0.05533 Eigenvalues --- 0.05750 0.06191 0.06461 0.07289 0.07524 Eigenvalues --- 0.08216 0.08297 0.09319 0.12704 0.14071 Eigenvalues --- 0.15561 0.15736 0.15905 0.15915 0.15972 Eigenvalues --- 0.16002 0.16004 0.16021 0.16047 0.16176 Eigenvalues --- 0.16301 0.16469 0.19586 0.21733 0.22066 Eigenvalues --- 0.22894 0.23097 0.23250 0.23606 0.23688 Eigenvalues --- 0.23982 0.24518 0.24765 0.24944 0.24971 Eigenvalues --- 0.25016 0.25064 0.25880 0.26167 0.26321 Eigenvalues --- 0.27349 0.29807 0.33043 0.34097 0.34463 Eigenvalues --- 0.34594 0.34896 0.35079 0.35271 0.35302 Eigenvalues --- 0.35322 0.35404 0.35454 0.35540 0.35772 Eigenvalues --- 0.35955 0.36145 0.36719 0.37800 0.40058 Eigenvalues --- 0.40769 0.41261 0.41519 0.42257 0.42347 Eigenvalues --- 0.42992 0.43906 0.44722 0.45135 0.45467 Eigenvalues --- 0.46133 0.46295 0.46567 0.47307 0.48745 Eigenvalues --- 0.49556 0.51306 0.51816 0.52333 0.53581 Eigenvalues --- 0.54194 0.54360 0.55055 0.56159 0.58326 Eigenvalues --- 0.61009 0.68033 1.26271 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-2.61177644D-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= 6.81579199D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000600 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36467 0.00000 0.00000 0.00000 0.00000 3.36467 R2 3.20294 -0.00000 0.00000 0.00000 0.00000 3.20294 R3 2.54163 -0.00000 0.00000 -0.00000 -0.00000 2.54163 R4 2.57978 0.00000 0.00000 0.00000 0.00000 2.57978 R5 1.82667 -0.00000 0.00000 -0.00000 -0.00000 1.82667 R6 2.66967 0.00000 0.00000 0.00000 0.00000 2.66967 R7 2.56921 0.00000 0.00000 0.00000 0.00000 2.56921 R8 2.49185 -0.00000 0.00000 -0.00000 -0.00000 2.49185 R9 2.55390 0.00000 0.00000 0.00000 0.00000 2.55390 R10 2.49437 -0.00000 0.00000 -0.00000 -0.00000 2.49437 R11 2.54709 0.00000 0.00000 0.00000 0.00000 2.54709 R12 2.71686 -0.00000 0.00000 -0.00000 -0.00000 2.71686 R13 2.53071 0.00000 0.00000 0.00000 0.00000 2.53071 R14 2.53788 0.00000 0.00000 0.00000 0.00000 2.53788 R15 2.19713 0.00000 0.00000 -0.00000 -0.00000 2.19713 R16 2.04318 0.00000 0.00000 0.00000 0.00000 2.04318 R17 2.04030 0.00000 0.00000 0.00000 0.00000 2.04030 R18 2.92436 -0.00000 0.00000 0.00000 0.00000 2.92436 R19 2.05596 0.00000 0.00000 0.00000 0.00000 2.05596 R20 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R21 2.96059 -0.00000 0.00000 -0.00000 -0.00000 2.96059 R22 2.78450 -0.00000 0.00000 -0.00000 -0.00000 2.78450 R23 2.64056 -0.00000 0.00000 -0.00000 -0.00000 2.64056 R24 2.63711 -0.00000 0.00000 -0.00000 -0.00000 2.63711 R25 2.62504 -0.00000 0.00000 -0.00000 -0.00000 2.62504 R26 2.04743 -0.00000 0.00000 -0.00000 -0.00000 2.04743 R27 2.64661 -0.00000 0.00000 -0.00000 -0.00000 2.64661 R28 2.59917 -0.00000 0.00000 -0.00000 -0.00000 2.59917 R29 2.05858 -0.00000 0.00000 -0.00000 -0.00000 2.05858 R30 2.57964 -0.00000 0.00000 -0.00000 -0.00000 2.57964 R31 2.61851 0.00000 0.00000 0.00000 0.00000 2.61851 R32 2.04941 0.00000 0.00000 0.00000 0.00000 2.04941 R33 2.64090 0.00000 0.00000 0.00000 0.00000 2.64090 R34 2.04454 0.00000 0.00000 0.00000 0.00000 2.04454 R35 2.77745 0.00000 0.00000 0.00000 0.00000 2.77745 R36 2.64915 -0.00000 0.00000 -0.00000 -0.00000 2.64915 R37 2.65030 -0.00000 0.00000 -0.00000 -0.00000 2.65030 R38 2.62025 0.00000 0.00000 0.00000 0.00000 2.62025 R39 2.05102 0.00000 0.00000 0.00000 0.00000 2.05102 R40 2.64909 -0.00000 0.00000 -0.00000 -0.00000 2.64909 R41 2.05043 -0.00000 0.00000 -0.00000 -0.00000 2.05043 R42 2.64974 -0.00000 0.00000 -0.00000 -0.00000 2.64974 R43 2.70237 -0.00000 0.00000 -0.00000 -0.00000 2.70237 R44 2.61925 0.00000 0.00000 0.00000 0.00000 2.61925 R45 2.05065 -0.00000 0.00000 -0.00000 -0.00000 2.05065 R46 2.04986 0.00000 0.00000 0.00000 0.00000 2.04986 A1 1.55088 0.00000 0.00000 -0.00000 -0.00000 1.55088 A2 1.89524 0.00000 0.00000 0.00000 0.00000 1.89524 A3 1.78660 -0.00000 0.00000 -0.00000 -0.00000 1.78660 A4 1.78365 0.00000 0.00000 0.00000 0.00000 1.78365 A5 1.91622 -0.00000 0.00000 -0.00000 -0.00000 1.91622 A6 2.10568 0.00000 0.00000 -0.00000 -0.00000 2.10568 A7 2.25146 -0.00000 0.00000 -0.00000 -0.00000 2.25146 A8 1.95749 -0.00000 0.00000 -0.00000 -0.00000 1.95749 A9 2.01258 -0.00000 0.00000 -0.00000 -0.00000 2.01258 A10 2.15013 -0.00000 0.00000 -0.00000 -0.00000 2.15013 A11 2.12044 0.00000 0.00000 0.00000 0.00000 2.12044 A12 1.92559 0.00000 0.00000 0.00000 0.00000 1.92559 A13 2.21851 0.00000 0.00000 0.00000 0.00000 2.21851 A14 2.13909 -0.00000 0.00000 -0.00000 -0.00000 2.13909 A15 1.93319 -0.00000 0.00000 0.00000 0.00000 1.93319 A16 1.87950 -0.00000 0.00000 -0.00000 -0.00000 1.87950 A17 1.91873 0.00000 0.00000 0.00000 0.00000 1.91873 A18 1.92682 0.00000 0.00000 -0.00000 -0.00000 1.92682 A19 1.88812 -0.00000 0.00000 -0.00000 -0.00000 1.88812 A20 1.91772 -0.00000 0.00000 -0.00000 -0.00000 1.91772 A21 1.82901 -0.00000 0.00000 -0.00000 -0.00000 1.82901 A22 1.94847 0.00000 0.00000 0.00000 0.00000 1.94847 A23 1.96005 -0.00000 0.00000 -0.00000 -0.00000 1.96005 A24 1.90320 -0.00000 0.00000 -0.00000 -0.00000 1.90320 A25 1.95910 0.00000 0.00000 0.00000 0.00000 1.95910 A26 1.86495 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2.04830 A45 2.01037 -0.00000 0.00000 -0.00000 -0.00000 2.01037 A46 1.96608 -0.00000 0.00000 0.00000 0.00000 1.96608 A47 2.19469 0.00000 0.00000 0.00000 0.00000 2.19469 A48 2.12113 0.00000 0.00000 -0.00000 -0.00000 2.12113 A49 1.94722 0.00000 0.00000 -0.00000 -0.00000 1.94722 A50 2.10343 -0.00000 0.00000 0.00000 0.00000 2.10343 A51 2.23234 0.00000 0.00000 -0.00000 -0.00000 2.23234 A52 2.00303 -0.00000 0.00000 0.00000 0.00000 2.00303 A53 2.09263 0.00000 0.00000 0.00000 0.00000 2.09263 A54 2.18740 0.00000 0.00000 -0.00000 -0.00000 2.18740 A55 2.12263 0.00000 0.00000 -0.00000 -0.00000 2.12263 A56 2.07996 -0.00000 0.00000 -0.00000 -0.00000 2.07996 A57 2.08059 -0.00000 0.00000 0.00000 0.00000 2.08059 A58 2.10548 -0.00000 0.00000 -0.00000 -0.00000 2.10548 A59 2.10456 0.00000 0.00000 -0.00000 -0.00000 2.10456 A60 2.07305 0.00000 0.00000 0.00000 0.00000 2.07305 A61 2.08885 0.00000 0.00000 -0.00000 -0.00000 2.08885 A62 2.10323 -0.00000 0.00000 0.00000 0.00000 2.10323 A63 2.09110 -0.00000 0.00000 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0.00423 -0.00000 0.00000 -0.00000 -0.00000 0.00423 D9 3.13746 -0.00000 0.00000 -0.00000 -0.00000 3.13746 D10 -0.01248 -0.00000 0.00000 -0.00000 -0.00000 -0.01248 D11 3.12824 0.00000 0.00000 0.00000 0.00000 3.12824 D12 -0.01310 -0.00000 0.00000 -0.00000 -0.00000 -0.01310 D13 -3.01747 0.00000 0.00000 0.00000 0.00000 -3.01747 D14 0.00548 0.00000 0.00000 0.00000 0.00000 0.00548 D15 -3.12790 0.00000 0.00000 0.00000 0.00000 -3.12790 D16 0.01699 0.00000 0.00000 0.00000 0.00000 0.01699 D17 -3.12378 -0.00000 0.00000 -0.00000 -0.00000 -3.12378 D18 3.00657 -0.00000 0.00000 -0.00000 -0.00000 3.00657 D19 -0.13420 -0.00000 0.00000 -0.00000 -0.00000 -0.13420 D20 1.73596 -0.00000 0.00000 -0.00000 -0.00000 1.73596 D21 -0.37253 -0.00000 0.00000 -0.00000 -0.00000 -0.37253 D22 -2.46149 -0.00000 0.00000 -0.00000 -0.00000 -2.46149 D23 -1.23925 0.00000 0.00000 0.00000 0.00000 -1.23925 D24 2.93544 0.00000 0.00000 0.00000 0.00000 2.93544 D25 0.84649 0.00000 0.00000 0.00000 0.00000 0.84649 D26 0.01223 -0.00000 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0.00000 0.00000 1.01684 D45 0.12701 -0.00000 0.00000 0.00000 0.00000 0.12701 D46 -3.00812 -0.00000 0.00000 0.00000 0.00000 -3.00812 D47 -1.92854 0.00000 0.00000 0.00000 0.00000 -1.92854 D48 1.21951 0.00000 0.00000 0.00000 0.00000 1.21952 D49 2.26910 0.00000 0.00000 0.00000 0.00000 2.26910 D50 -0.86603 0.00000 0.00000 0.00000 0.00000 -0.86603 D51 -3.05816 0.00000 0.00000 0.00000 0.00000 -3.05815 D52 0.00511 0.00000 0.00000 0.00000 0.00000 0.00511 D53 -0.02724 -0.00000 0.00000 0.00000 0.00000 -0.02724 D54 3.03602 0.00000 0.00000 0.00000 0.00000 3.03602 D55 0.02780 -0.00000 0.00000 -0.00000 -0.00000 0.02780 D56 3.10953 -0.00000 0.00000 -0.00000 -0.00000 3.10953 D57 -3.00098 -0.00000 0.00000 -0.00000 -0.00000 -3.00098 D58 0.08074 -0.00000 0.00000 -0.00000 -0.00000 0.08074 D59 3.13975 -0.00000 0.00000 0.00000 0.00000 3.13975 D60 -0.06131 0.00000 0.00000 0.00000 0.00000 -0.06131 D61 0.07375 -0.00000 0.00000 -0.00000 -0.00000 0.07375 D62 -3.12731 -0.00000 0.00000 -0.00000 -0.00000 -3.12731 D63 -3.10652 0.00000 0.00000 0.00000 0.00000 -3.10652 D64 0.09826 0.00000 0.00000 -0.00000 -0.00000 0.09826 D65 0.09526 0.00000 0.00000 0.00000 0.00000 0.09526 D66 -2.98314 -0.00000 0.00000 -0.00000 -0.00000 -2.98314 D67 -0.04112 -0.00000 0.00000 -0.00000 -0.00000 -0.04112 D68 3.03426 -0.00000 0.00000 0.00000 0.00000 3.03426 D69 3.03389 0.00000 0.00000 0.00000 0.00000 3.03389 D70 -0.04631 0.00000 0.00000 0.00000 0.00000 -0.04630 D71 0.07531 0.00000 0.00000 0.00000 0.00000 0.07531 D72 -3.12499 0.00000 0.00000 -0.00000 -0.00000 -3.12499 D73 -3.07262 0.00000 0.00000 0.00000 0.00000 -3.07262 D74 0.01026 0.00000 0.00000 -0.00000 -0.00000 0.01026 D75 0.00932 -0.00000 0.00000 -0.00000 -0.00000 0.00932 D76 3.13315 0.00000 0.00000 -0.00000 -0.00000 3.13315 D77 -3.11081 -0.00000 0.00000 0.00000 0.00000 -3.11081 D78 0.01301 0.00000 0.00000 0.00000 0.00000 0.01301 D79 -2.96997 0.00000 0.00000 0.00001 0.00001 -2.96996 D80 0.16968 0.00000 0.00000 0.00001 0.00001 0.16969 D81 0.19023 0.00000 0.00000 0.00001 0.00001 0.19024 D82 -2.95331 0.00000 0.00000 0.00001 0.00001 -2.95330 D83 -3.13669 -0.00000 0.00000 0.00000 0.00000 -3.13669 D84 0.01976 0.00000 0.00000 0.00000 0.00000 0.01976 D85 0.00685 -0.00000 0.00000 0.00000 0.00000 0.00685 D86 -3.11989 0.00000 0.00000 0.00000 0.00000 -3.11988 D87 3.13706 -0.00000 0.00000 -0.00000 -0.00000 3.13706 D88 -0.00283 0.00000 0.00000 -0.00000 -0.00000 -0.00283 D89 -0.00643 -0.00000 0.00000 -0.00000 -0.00000 -0.00644 D90 3.13686 0.00000 0.00000 -0.00000 -0.00000 3.13686 D91 -0.00241 0.00000 0.00000 0.00000 0.00000 -0.00241 D92 -3.13883 0.00000 0.00000 0.00000 0.00000 -3.13883 D93 3.12459 0.00000 0.00000 -0.00000 -0.00000 3.12459 D94 -0.01183 0.00000 0.00000 -0.00000 -0.00000 -0.01183 D95 -0.00253 -0.00000 0.00000 -0.00000 -0.00000 -0.00253 D96 3.14151 -0.00000 0.00000 -0.00000 -0.00000 3.14151 D97 3.13393 -0.00000 0.00000 -0.00000 -0.00000 3.13393 D98 -0.00522 -0.00000 0.00000 -0.00000 -0.00000 -0.00522 D99 0.00293 -0.00000 0.00000 0.00000 0.00000 0.00293 D100 -3.14033 0.00000 0.00000 0.00000 0.00000 -3.14033 D101 -3.14111 -0.00000 0.00000 0.00000 0.00000 -3.14111 D102 -0.00118 0.00000 0.00000 0.00000 0.00000 -0.00118 D103 0.00159 0.00000 0.00000 0.00000 0.00000 0.00159 D104 3.14145 0.00000 0.00000 0.00000 0.00000 3.14145 D105 -3.13832 0.00000 0.00000 0.00000 0.00000 -3.13832 D106 0.00154 -0.00000 0.00000 0.00000 0.00000 0.00154 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=-3.057578D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.188518 5.322370 7.766489 2 9 0 -0.089096 7.408610 1.300860 3 9 0 3.018631 10.138005 4.854866 4 8 0 2.704160 5.902175 5.079543 5 1 0 1.751890 5.740692 5.041008 6 7 0 4.800921 6.207049 1.524092 7 7 0 4.796718 8.213440 2.572741 8 7 0 4.682202 7.206985 3.467389 9 7 0 1.888454 7.704209 8.784716 10 7 0 -0.105494 9.175426 15.969560 11 6 0 4.868268 7.561489 1.427254 12 6 0 4.674095 6.022833 2.823616 13 6 0 4.422042 7.484892 4.853776 14 6 0 2.921155 7.294576 5.179197 15 6 0 2.066611 8.088746 4.133482 16 6 0 1.309885 7.388282 3.190491 17 6 0 0.633999 8.094801 2.203762 18 6 0 0.635208 9.495060 2.176564 19 6 0 1.423542 10.150013 3.093815 20 6 0 2.147783 9.478478 4.036144 21 6 0 2.567357 7.821902 6.508833 22 6 0 2.206559 7.097837 7.633821 23 6 0 1.755198 5.482478 9.397243 24 6 0 1.645908 6.824815 9.770343 25 6 0 1.277095 7.307652 11.108643 26 6 0 1.214280 6.443085 12.210378 27 6 0 0.858347 6.919472 13.462961 28 6 0 0.561247 8.279266 13.629805 29 6 0 0.626699 9.153902 12.535802 30 6 0 0.983104 8.667203 11.287913 31 6 0 0.193671 8.774249 14.920104 32 1 0 4.980573 8.082825 0.486722 33 1 0 4.574492 5.080632 3.341353 34 1 0 1.289096 6.305479 3.159168 35 1 0 -0.025414 10.009009 1.479339 36 1 0 2.580470 8.898651 6.637607 37 1 0 1.581228 4.606563 10.008037 38 1 0 1.456819 5.390836 12.101112 39 1 0 0.812876 6.248921 14.314789 40 1 0 0.396664 10.205643 12.671781 41 1 0 1.037351 9.333196 10.433413 42 1 0 4.724834 8.511751 5.047546 43 1 0 4.997051 6.802505 5.484917 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165493 0.000000 3 F 5.688320 5.453304 0.000000 4 O 2.796737 4.934580 4.253426 0.000000 5 H 2.791753 4.489976 4.579917 0.966634 0.000000 6 N 6.824575 5.040421 5.451883 4.138911 4.677903 7 N 6.491226 5.112398 3.474714 4.000600 4.634415 8 N 5.315308 5.244025 3.644645 2.866046 3.634972 9 N 2.607678 7.746366 4.758611 4.200121 4.229587 10 N 9.348738 14.774731 11.585471 11.713274 11.605194 11 C 7.237446 4.961331 4.669916 4.558059 5.107478 12 C 5.576803 5.189138 4.878645 2.997400 3.679091 13 C 4.260168 5.742769 3.001428 2.346717 3.194839 14 C 3.334732 4.910816 2.863526 1.412728 1.949573 15 C 4.567979 3.624004 2.371961 2.466291 2.536929 16 C 5.097033 2.351227 3.640184 2.778675 2.516810 17 C 6.406780 1.344974 4.109685 4.166929 3.852463 18 C 7.146424 2.375868 3.642442 5.061291 4.852555 19 C 6.762041 3.608053 2.376080 4.860784 4.831302 20 C 5.584834 4.095090 1.365159 3.766720 3.890697 21 C 2.823629 5.860933 2.881595 2.397277 2.674122 22 C 1.780509 6.743368 4.198175 2.863835 2.961629 23 C 1.694922 8.524250 6.625963 4.440632 4.363883 24 C 2.562654 8.665056 6.084694 4.896403 4.853160 25 C 3.992747 9.902994 7.081918 6.353104 6.284663 26 C 4.685434 11.029443 8.426842 7.304870 7.223728 27 C 6.063817 12.208751 9.440607 8.644282 8.550861 28 C 6.765332 12.376748 9.300172 9.129601 9.034901 29 C 6.313974 11.392205 8.104725 8.395557 8.311919 30 C 5.004135 10.122989 6.905847 7.010797 6.941133 31 C 8.189573 13.690462 10.542734 10.554052 10.451175 32 H 8.271075 5.178699 5.210918 5.570574 6.054048 33 H 5.033203 5.597513 5.503494 2.682233 3.360295 34 H 4.796131 2.563127 4.533756 2.419277 2.018535 35 H 8.148272 2.607294 4.547201 6.105582 5.836336 36 H 3.770649 6.150421 2.214982 3.379605 3.634333 37 H 2.430168 9.298193 7.695333 5.218202 5.097720 38 H 4.396479 11.095347 8.802440 7.149808 7.074923 39 H 6.755081 13.096595 10.463292 9.433290 9.335045 40 H 7.149755 11.719949 8.245207 9.026985 8.944335 41 H 4.952211 9.400874 5.974393 6.573741 6.518794 42 H 4.898746 6.199073 2.364943 3.300612 4.064137 43 H 3.909506 6.613818 3.928953 2.496452 3.443192 6 7 8 9 10 6 N 0.000000 7 N 2.263910 0.000000 8 N 2.188691 1.351466 0.000000 9 N 7.964962 6.877932 6.027125 0.000000 10 N 15.542063 14.297967 13.531484 7.600150 0.000000 11 C 1.359567 1.319962 2.079049 7.939264 15.453859 12 C 1.318630 2.208333 1.347860 6.791284 14.338729 13 C 3.586534 2.423692 1.437701 4.681822 12.120938 14 C 4.251591 3.340008 2.457487 3.772803 11.363544 15 C 4.222102 3.147212 2.839454 4.670502 12.082700 16 C 4.044690 3.636000 3.388519 5.632931 12.980824 17 C 4.624802 4.180724 4.332773 6.710825 13.827935 18 C 5.346952 4.372375 4.824902 6.960276 13.816567 19 C 5.423806 3.924302 4.406794 6.211639 13.002791 20 C 4.904262 3.280049 3.450571 5.075847 12.148067 21 C 5.695981 4.540504 3.755140 2.377899 9.923785 22 C 6.697239 5.793792 4.847667 1.339193 8.896432 23 C 8.472777 7.955051 6.834065 2.308471 7.765010 24 C 8.850785 7.978806 7.006594 1.342990 6.857337 25 C 10.270944 9.277382 8.366221 2.435498 5.387824 26 C 11.274591 10.433219 9.436625 3.712156 4.831039 27 C 12.593173 11.652553 10.705885 4.854163 3.507329 28 C 12.992968 11.840702 11.018474 5.056388 2.592701 29 C 12.139433 10.841407 10.122930 4.214769 3.511020 30 C 10.768486 9.523853 8.773606 2.830726 4.833337 31 C 14.396889 13.189387 12.400319 6.454476 1.162669 32 H 2.151034 2.098175 3.120977 8.863479 16.333405 33 H 2.150006 3.233363 2.132807 6.612727 14.076264 34 H 3.875058 4.035793 3.524328 5.827733 13.201803 35 H 6.144136 5.260470 5.827978 7.895792 14.514398 36 H 6.190570 4.680214 4.162847 2.552578 9.714749 37 H 9.214407 8.867500 7.691444 3.344595 7.698006 38 H 11.123065 10.483886 9.393757 4.066508 5.632835 39 H 13.398067 12.554124 11.556629 5.818629 3.485125 40 H 12.635553 11.194640 10.586719 4.857147 3.491254 41 H 10.164312 8.785036 8.144397 2.469043 5.655078 42 H 4.210958 2.493756 2.049665 4.760632 11.960891 43 H 4.010133 3.242166 2.081622 4.622242 11.899347 11 12 13 14 15 11 C 0.000000 12 C 2.086862 0.000000 13 C 3.456304 2.514497 0.000000 14 C 4.235512 3.199826 1.547507 0.000000 15 C 3.930770 3.575293 2.536043 1.566675 0.000000 16 C 3.975058 3.649240 3.530066 2.561235 1.397325 17 C 4.337790 4.582537 4.663028 3.837272 2.403380 18 C 4.713698 5.365411 5.054537 4.368465 2.802884 19 C 4.619958 5.260486 4.380791 3.839945 2.396511 20 C 4.228733 4.449040 3.132915 2.583428 1.395500 21 C 5.584304 4.610403 2.508515 1.473492 2.442180 22 C 6.769132 5.512027 3.575867 2.564086 3.640585 23 C 8.805352 7.212802 5.636028 4.736568 5.881904 24 C 8.974041 7.620374 5.684650 4.788063 5.792125 25 C 10.329097 9.046106 7.003247 6.153165 7.063024 26 C 11.440202 10.012903 8.092879 7.285326 8.286791 27 C 12.702357 11.338410 9.334757 8.544977 9.479782 28 C 12.960243 11.780523 9.620575 8.829018 9.616786 29 C 11.996938 10.977776 8.729476 7.927248 8.591093 30 C 10.655970 9.605229 7.390688 6.554126 7.259097 31 C 14.331073 13.189750 10.994205 10.223203 10.969459 32 H 1.081204 3.130267 4.443044 5.184771 4.667983 33 H 3.147179 1.079683 2.844491 3.318545 3.995708 34 H 4.169840 3.413313 3.752074 2.778929 2.175743 35 H 5.471854 6.307302 6.126814 5.453381 3.886959 36 H 5.845494 5.215373 2.927824 2.194557 2.681536 37 H 9.652256 7.949059 6.551443 5.686697 6.846283 38 H 11.414069 9.839828 8.105646 7.326761 8.434079 39 H 13.574152 12.124652 10.201200 9.433837 10.421891 40 H 12.386532 11.522963 9.204747 8.425330 8.953911 41 H 9.946143 9.060541 6.782677 5.942346 6.503626 42 H 3.745676 3.338136 1.087967 2.179932 2.842639 43 H 4.130045 2.791901 1.092990 2.155213 3.473941 16 17 18 19 20 16 C 0.000000 17 C 1.389109 0.000000 18 C 2.433464 1.400524 0.000000 19 C 2.765759 2.374757 1.375421 0.000000 20 C 2.405436 2.750223 2.397122 1.365089 0.000000 21 C 3.575005 4.727154 5.030031 4.288445 3.005741 22 C 4.542199 5.740420 6.164209 5.526350 4.314416 23 C 6.508008 7.734823 8.336270 7.850419 6.698025 24 C 6.612478 7.738861 8.112779 7.462064 6.338363 25 C 7.918631 8.962705 9.218394 8.505170 7.449217 26 C 9.069780 10.158604 10.503680 9.843618 8.769444 27 C 10.293071 11.322600 11.578695 10.875432 9.852717 28 C 10.503981 11.427764 11.517828 10.735471 9.797630 29 C 9.535146 10.386183 10.364857 9.527765 8.640790 30 C 8.204309 9.108859 9.155493 8.338822 7.389372 31 C 11.863839 12.742091 12.771544 11.969396 11.080393 32 H 4.611583 4.673444 4.871567 4.870592 4.750888 33 H 4.000707 5.089873 6.030079 5.973975 5.070769 34 H 1.083455 2.131578 3.400956 3.847439 3.402110 35 H 3.402833 2.150304 1.089352 2.173911 3.397278 36 H 3.972180 4.908554 4.903126 3.932283 2.700191 37 H 7.368210 8.600683 9.280319 8.863473 7.727875 38 H 9.132938 10.293007 10.771088 10.187358 9.068074 39 H 11.193533 12.252193 12.566045 11.895448 10.856453 40 H 9.933095 10.681357 10.521949 9.633016 8.841347 41 H 7.504458 8.332074 8.268220 7.395000 6.494553 42 H 4.046321 4.999589 5.092590 4.171270 2.932352 43 H 4.382091 5.610012 6.100878 5.449141 4.168705 21 22 23 24 25 21 C 0.000000 22 C 1.385656 0.000000 23 C 3.804658 2.433675 0.000000 24 C 3.532803 2.225667 1.397504 0.000000 25 C 4.804943 3.603098 2.547299 1.469763 0.000000 26 C 6.019931 4.728445 3.021438 2.507148 1.401871 27 C 7.217685 5.985679 4.404470 3.776856 2.422570 28 C 7.412281 6.328874 5.211729 4.264665 2.795126 29 C 6.470296 5.545519 4.960183 3.756487 2.422485 30 C 5.105291 4.160786 3.783284 2.477241 1.402479 31 C 8.791521 7.742868 6.616353 5.694676 4.225157 32 H 6.492882 7.729578 9.826608 9.944254 11.275719 33 H 4.645006 5.301085 6.692063 7.276722 8.727155 34 H 3.892781 4.635956 6.309371 6.641134 8.012406 35 H 6.066441 7.164794 9.292646 9.037319 10.085502 36 H 1.084502 2.091694 4.468435 3.871464 4.921405 37 H 4.853378 3.497769 1.081925 2.231889 2.932527 38 H 6.198142 4.840729 2.721826 2.743089 2.165983 39 H 8.153859 6.877379 5.065340 4.655920 3.408194 40 H 6.955290 6.189929 5.905633 4.626981 3.408359 41 H 4.475182 3.768499 4.051787 2.664953 2.148543 42 H 2.695545 3.876814 6.075780 5.884756 7.076274 43 H 2.826833 3.534382 5.249608 5.440177 6.761622 26 27 28 29 30 26 C 0.000000 27 C 1.386577 0.000000 28 C 2.410972 1.401836 0.000000 29 C 2.792791 2.430218 1.402183 0.000000 30 C 2.418902 2.793020 2.410999 1.386047 0.000000 31 C 3.717336 2.450563 1.430032 2.452865 3.718531 32 H 12.422472 13.664878 13.867576 12.856273 11.531998 33 H 9.581592 10.937916 11.497375 10.803448 9.429177 34 H 9.052565 10.331054 10.679880 9.822095 8.470411 35 H 11.375757 12.406992 12.286985 11.108637 9.951165 36 H 6.241158 7.312203 7.304228 6.218608 4.922448 37 H 2.890981 4.220025 5.257977 5.289520 4.299376 38 H 1.085354 2.132963 3.388507 3.877979 3.408853 39 H 2.151133 1.085043 2.157502 3.411505 3.878020 40 H 3.877916 3.411457 2.157737 1.085157 2.150767 41 H 3.397300 3.877662 3.399172 2.149610 1.084740 42 H 8.240724 9.397036 9.541734 8.560435 7.277836 43 H 7.724660 8.988422 9.391293 8.622298 7.298194 31 32 33 34 35 31 C 0.000000 32 H 15.222188 0.000000 33 H 12.919051 4.162569 0.000000 34 H 12.067079 4.891618 3.511021 0.000000 35 H 13.499140 5.454849 6.993935 4.273862 0.000000 36 H 8.620444 6.652777 5.423899 4.526779 5.884832 37 H 6.589638 10.690901 7.323185 7.062482 10.222837 38 H 4.581457 12.432123 9.303197 8.990165 11.676754 39 H 2.669663 14.558446 11.658943 11.165924 13.401110 40 H 2.673023 13.190687 11.435771 10.319763 11.202123 41 H 4.599415 10.772608 8.994052 7.883215 9.042213 42 H 10.865899 4.588082 3.834877 4.498657 6.126887 43 H 10.769540 5.159597 2.781775 4.405119 7.179935 36 37 38 39 40 36 H 0.000000 37 H 5.548000 0.000000 38 H 6.589177 2.238644 0.000000 39 H 8.311714 4.672882 2.459947 0.000000 40 H 6.548931 6.312561 4.963060 4.304458 0.000000 41 H 4.120460 4.776799 4.301090 4.962683 2.486350 42 H 2.697458 7.052604 8.376923 10.310462 8.929238 43 H 3.400351 6.078538 7.635450 9.786747 9.186726 41 42 43 41 H 0.000000 42 H 6.578743 0.000000 43 H 6.824312 1.785194 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3404981 0.0578818 0.0550405 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2816.3924952755 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2816.3475731526 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 : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.99D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-15847.chk" B after Tr= -0.000008 0.000005 -0.000003 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 228. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2313 24. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 483. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3202 1133. Error on total polarization charges = 0.00602 SCF Done: E(RAPFD) = -1753.57757939 A.U. after 4 cycles NFock= 4 Conv=0.42D-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 0.000000613 0.000000019 0.000000022 2 9 -0.000000606 -0.000000453 0.000000257 3 9 -0.000000815 0.000000234 -0.000000053 4 8 0.000000182 0.000000144 -0.000000090 5 1 0.000000218 -0.000000070 0.000000028 6 7 -0.000000309 0.000000640 -0.000000317 7 7 -0.000000657 0.000000672 -0.000000347 8 7 -0.000000275 0.000000627 -0.000000266 9 7 0.000000190 -0.000000032 0.000000028 10 7 0.000000685 -0.000000638 0.000000290 11 6 -0.000000632 0.000000769 -0.000000272 12 6 -0.000000133 0.000000621 -0.000000340 13 6 -0.000000248 0.000000530 -0.000000282 14 6 -0.000000135 0.000000254 -0.000000075 15 6 -0.000000420 0.000000006 0.000000041 16 6 -0.000000370 -0.000000136 0.000000096 17 6 -0.000000686 -0.000000333 0.000000166 18 6 -0.000000983 -0.000000271 0.000000218 19 6 -0.000001009 -0.000000143 0.000000141 20 6 -0.000000827 0.000000016 -0.000000010 21 6 -0.000000104 0.000000066 -0.000000095 22 6 0.000000215 -0.000000026 -0.000000062 23 6 0.000000789 -0.000000089 -0.000000023 24 6 0.000000493 -0.000000262 0.000000162 25 6 0.000000557 -0.000000266 0.000000096 26 6 0.000000895 -0.000000282 0.000000048 27 6 0.000000917 -0.000000396 0.000000140 28 6 0.000000632 -0.000000477 0.000000172 29 6 0.000000292 -0.000000399 0.000000188 30 6 0.000000266 -0.000000364 0.000000140 31 6 0.000000639 -0.000000541 0.000000294 32 1 -0.000000862 0.000000733 -0.000000330 33 1 0.000000178 0.000000607 -0.000000296 34 1 -0.000000147 -0.000000164 0.000000090 35 1 -0.000001213 -0.000000450 0.000000279 36 1 -0.000000337 0.000000112 -0.000000028 37 1 0.000001060 -0.000000163 0.000000025 38 1 0.000001110 -0.000000225 0.000000057 39 1 0.000001170 -0.000000409 0.000000148 40 1 0.000000062 -0.000000474 0.000000244 41 1 0.000000008 -0.000000293 0.000000143 42 1 -0.000000427 0.000000625 -0.000000290 43 1 0.000000023 0.000000680 -0.000000334 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001213 RMS 0.000000445 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000073 RMS 0.000000014 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 29 Trust test= 0.00D+00 RLast= 1.88D-05 DXMaxT set to 6.31D-02 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 -1 1 0 1 -1 0 0 Eigenvalues --- 0.00074 0.00255 0.00549 0.00603 0.00972 Eigenvalues --- 0.01223 0.01351 0.01502 0.01575 0.01795 Eigenvalues --- 0.01828 0.01836 0.01950 0.02021 0.02053 Eigenvalues --- 0.02062 0.02123 0.02129 0.02152 0.02166 Eigenvalues --- 0.02168 0.02180 0.02195 0.02200 0.02203 Eigenvalues --- 0.02217 0.02316 0.02402 0.02452 0.02482 Eigenvalues --- 0.02587 0.03472 0.04636 0.05352 0.05519 Eigenvalues --- 0.05751 0.06188 0.06458 0.07289 0.07509 Eigenvalues --- 0.08217 0.08289 0.09320 0.12683 0.14069 Eigenvalues --- 0.15521 0.15746 0.15902 0.15909 0.15974 Eigenvalues --- 0.16000 0.16005 0.16022 0.16038 0.16171 Eigenvalues --- 0.16299 0.16427 0.19585 0.21721 0.22066 Eigenvalues --- 0.22892 0.23096 0.23249 0.23597 0.23678 Eigenvalues --- 0.23982 0.24520 0.24779 0.24944 0.24965 Eigenvalues --- 0.25013 0.25066 0.25878 0.26147 0.26295 Eigenvalues --- 0.27350 0.29860 0.32977 0.34129 0.34460 Eigenvalues --- 0.34580 0.34895 0.35071 0.35271 0.35300 Eigenvalues --- 0.35322 0.35405 0.35455 0.35545 0.35770 Eigenvalues --- 0.35959 0.36149 0.36735 0.37777 0.40016 Eigenvalues --- 0.40769 0.41278 0.41508 0.42268 0.42350 Eigenvalues --- 0.42972 0.43910 0.44705 0.45081 0.45465 Eigenvalues --- 0.46106 0.46264 0.46566 0.47304 0.48763 Eigenvalues --- 0.49449 0.51263 0.51772 0.52326 0.53580 Eigenvalues --- 0.54057 0.54377 0.55064 0.56177 0.57736 Eigenvalues --- 0.60850 0.68069 1.26247 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-1.85798395D-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= 7.42738946D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002157 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36467 -0.00000 0.00000 -0.00000 -0.00000 3.36467 R2 3.20294 -0.00000 0.00000 -0.00000 -0.00000 3.20294 R3 2.54163 -0.00000 0.00000 -0.00000 -0.00000 2.54163 R4 2.57978 0.00000 0.00000 -0.00000 -0.00000 2.57978 R5 1.82667 -0.00000 0.00000 -0.00000 -0.00000 1.82667 R6 2.66967 0.00000 0.00000 -0.00000 -0.00000 2.66967 R7 2.56921 0.00000 0.00000 0.00000 0.00000 2.56921 R8 2.49185 -0.00000 0.00000 0.00000 0.00000 2.49185 R9 2.55390 0.00000 0.00000 0.00000 0.00000 2.55390 R10 2.49437 -0.00000 0.00000 -0.00000 -0.00000 2.49437 R11 2.54709 0.00000 0.00000 -0.00000 -0.00000 2.54709 R12 2.71686 -0.00000 0.00000 -0.00000 -0.00000 2.71686 R13 2.53071 0.00000 0.00000 -0.00000 -0.00000 2.53071 R14 2.53788 0.00000 0.00000 0.00000 0.00000 2.53788 R15 2.19713 0.00000 0.00000 0.00000 0.00000 2.19713 R16 2.04318 0.00000 0.00000 0.00000 0.00000 2.04318 R17 2.04030 0.00000 0.00000 0.00000 0.00000 2.04030 R18 2.92436 -0.00000 0.00000 -0.00000 -0.00000 2.92436 R19 2.05596 0.00000 0.00000 0.00000 0.00000 2.05596 R20 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R21 2.96059 -0.00000 0.00000 0.00000 0.00000 2.96059 R22 2.78450 -0.00000 0.00000 -0.00000 -0.00000 2.78450 R23 2.64056 0.00000 0.00000 0.00000 0.00000 2.64056 R24 2.63711 -0.00000 0.00000 -0.00000 -0.00000 2.63711 R25 2.62504 0.00000 0.00000 -0.00000 -0.00000 2.62504 R26 2.04743 0.00000 0.00000 0.00000 0.00000 2.04743 R27 2.64661 0.00000 0.00000 0.00000 0.00000 2.64661 R28 2.59917 0.00000 0.00000 -0.00000 -0.00000 2.59917 R29 2.05858 0.00000 0.00000 0.00000 0.00000 2.05858 R30 2.57964 -0.00000 0.00000 -0.00000 -0.00000 2.57964 R31 2.61851 0.00000 0.00000 0.00000 0.00000 2.61851 R32 2.04941 0.00000 0.00000 0.00000 0.00000 2.04941 R33 2.64090 -0.00000 0.00000 -0.00000 -0.00000 2.64090 R34 2.04454 -0.00000 0.00000 -0.00000 -0.00000 2.04454 R35 2.77745 -0.00000 0.00000 0.00000 0.00000 2.77745 R36 2.64915 -0.00000 0.00000 0.00000 0.00000 2.64915 R37 2.65030 -0.00000 0.00000 0.00000 0.00000 2.65030 R38 2.62025 0.00000 0.00000 -0.00000 -0.00000 2.62025 R39 2.05102 -0.00000 0.00000 -0.00000 -0.00000 2.05102 R40 2.64909 0.00000 0.00000 0.00000 0.00000 2.64909 R41 2.05043 0.00000 0.00000 0.00000 0.00000 2.05043 R42 2.64974 0.00000 0.00000 0.00000 0.00000 2.64974 R43 2.70237 0.00000 0.00000 0.00000 0.00000 2.70237 R44 2.61925 0.00000 0.00000 0.00000 0.00000 2.61925 R45 2.05065 0.00000 0.00000 0.00000 0.00000 2.05065 R46 2.04986 0.00000 0.00000 -0.00000 -0.00000 2.04986 A1 1.55088 0.00000 0.00000 0.00000 0.00000 1.55088 A2 1.89524 -0.00000 0.00000 0.00000 0.00000 1.89524 A3 1.78660 -0.00000 0.00000 -0.00000 -0.00000 1.78660 A4 1.78365 -0.00000 0.00000 -0.00000 -0.00000 1.78365 A5 1.91622 0.00000 0.00000 0.00000 0.00000 1.91622 A6 2.10568 -0.00000 0.00000 0.00000 0.00000 2.10568 A7 2.25146 -0.00000 0.00000 -0.00000 -0.00000 2.25146 A8 1.95749 0.00000 0.00000 0.00000 0.00000 1.95749 A9 2.01258 0.00000 0.00000 0.00000 0.00000 2.01258 A10 2.15013 -0.00000 0.00000 -0.00000 -0.00000 2.15013 A11 2.12044 0.00000 0.00000 0.00000 0.00000 2.12044 A12 1.92559 -0.00000 0.00000 -0.00000 -0.00000 1.92559 A13 2.21851 0.00000 0.00000 0.00000 0.00000 2.21851 A14 2.13909 -0.00000 0.00000 -0.00000 -0.00000 2.13909 A15 1.93319 -0.00000 0.00000 -0.00000 -0.00000 1.93319 A16 1.87950 -0.00000 0.00000 -0.00000 -0.00000 1.87950 A17 1.91873 0.00000 0.00000 -0.00000 -0.00000 1.91873 A18 1.92682 0.00000 0.00000 0.00000 0.00000 1.92682 A19 1.88812 0.00000 0.00000 0.00000 0.00000 1.88812 A20 1.91772 -0.00000 0.00000 -0.00000 -0.00000 1.91772 A21 1.82901 -0.00000 0.00000 0.00000 0.00000 1.82901 A22 1.94847 -0.00000 0.00000 -0.00000 -0.00000 1.94847 A23 1.96005 0.00000 0.00000 0.00000 0.00000 1.96005 A24 1.90320 0.00000 0.00000 0.00000 0.00000 1.90320 A25 1.95910 0.00000 0.00000 0.00000 0.00000 1.95910 A26 1.86495 0.00000 0.00000 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2.09110 A64 2.09706 -0.00000 0.00000 -0.00000 -0.00000 2.09706 A65 2.09165 0.00000 0.00000 0.00000 0.00000 2.09165 A66 2.09447 0.00000 0.00000 0.00000 0.00000 2.09447 A67 2.08911 -0.00000 0.00000 0.00000 0.00000 2.08911 A68 2.09082 0.00000 0.00000 0.00000 0.00000 2.09082 A69 2.10326 0.00000 0.00000 -0.00000 -0.00000 2.10326 A70 2.10526 0.00000 0.00000 0.00000 0.00000 2.10526 A71 2.07601 0.00000 0.00000 -0.00000 -0.00000 2.07601 A72 2.10191 -0.00000 0.00000 -0.00000 -0.00000 2.10191 A73 3.14049 0.00000 0.00000 0.00000 0.00000 3.14049 A74 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 D1 -0.00590 0.00000 0.00000 0.00000 0.00000 -0.00590 D2 3.08148 0.00000 0.00000 0.00000 0.00000 3.08148 D3 -0.00180 -0.00000 0.00000 -0.00000 -0.00000 -0.00180 D4 3.12015 -0.00000 0.00000 0.00000 0.00000 3.12015 D5 -2.88422 -0.00000 0.00000 0.00000 0.00000 -2.88422 D6 -0.82655 -0.00000 0.00000 0.00000 0.00000 -0.82655 D7 1.26768 -0.00000 0.00000 0.00000 0.00000 1.26768 D8 0.00423 -0.00000 0.00000 0.00000 0.00000 0.00423 D9 3.13746 0.00000 0.00000 0.00000 0.00000 3.13746 D10 -0.01248 -0.00000 0.00000 -0.00000 -0.00000 -0.01248 D11 3.12824 0.00000 0.00000 0.00000 0.00000 3.12824 D12 -0.01310 -0.00000 0.00000 -0.00000 -0.00000 -0.01310 D13 -3.01747 0.00000 0.00000 0.00000 0.00000 -3.01747 D14 0.00548 0.00000 0.00000 0.00000 0.00000 0.00548 D15 -3.12790 0.00000 0.00000 0.00000 0.00000 -3.12790 D16 0.01699 0.00000 0.00000 0.00000 0.00000 0.01699 D17 -3.12378 -0.00000 0.00000 -0.00000 -0.00000 -3.12378 D18 3.00657 -0.00000 0.00000 -0.00000 -0.00000 3.00656 D19 -0.13420 -0.00000 0.00000 -0.00000 -0.00000 -0.13420 D20 1.73596 -0.00000 0.00000 -0.00000 -0.00000 1.73596 D21 -0.37253 -0.00000 0.00000 -0.00000 -0.00000 -0.37253 D22 -2.46149 -0.00000 0.00000 -0.00000 -0.00000 -2.46149 D23 -1.23925 0.00000 0.00000 -0.00000 -0.00000 -1.23925 D24 2.93544 0.00000 0.00000 -0.00000 -0.00000 2.93544 D25 0.84649 0.00000 0.00000 -0.00000 -0.00000 0.84649 D26 0.01223 -0.00000 0.00000 -0.00000 -0.00000 0.01223 D27 -3.07774 -0.00000 0.00000 -0.00000 -0.00000 -3.07774 D28 -0.01394 0.00000 0.00000 0.00000 0.00000 -0.01394 D29 -3.13882 0.00000 0.00000 -0.00000 -0.00000 -3.13882 D30 1.20749 0.00000 0.00000 0.00000 0.00000 1.20749 D31 -0.88075 0.00000 0.00000 -0.00000 -0.00000 -0.88075 D32 -2.94380 0.00000 0.00000 0.00000 0.00000 -2.94379 D33 -2.99549 -0.00000 0.00000 0.00000 0.00000 -2.99549 D34 1.19945 0.00000 0.00000 0.00000 0.00000 1.19945 D35 -0.86359 -0.00000 0.00000 0.00000 0.00000 -0.86359 D36 -0.89654 -0.00000 0.00000 0.00000 0.00000 -0.89654 D37 -2.98478 0.00000 0.00000 0.00000 0.00000 -2.98478 D38 1.23536 -0.00000 0.00000 0.00000 0.00000 1.23536 D39 -0.08885 0.00000 0.00000 0.00000 0.00000 -0.08885 D40 -3.11704 0.00000 0.00000 0.00000 0.00000 -3.11704 D41 1.92375 -0.00000 0.00000 0.00000 0.00000 1.92375 D42 -1.10445 -0.00000 0.00000 0.00000 0.00000 -1.10445 D43 -2.23815 0.00000 0.00000 0.00000 0.00000 -2.23815 D44 1.01684 0.00000 0.00000 0.00000 0.00000 1.01684 D45 0.12701 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0.00000 0.00000 0.00000 -3.10652 D64 0.09826 0.00000 0.00000 0.00000 0.00000 0.09826 D65 0.09526 0.00000 0.00000 0.00000 0.00000 0.09526 D66 -2.98314 0.00000 0.00000 0.00000 0.00000 -2.98314 D67 -0.04112 -0.00000 0.00000 -0.00000 -0.00000 -0.04112 D68 3.03426 -0.00000 0.00000 -0.00000 -0.00000 3.03426 D69 3.03389 -0.00000 0.00000 -0.00000 -0.00000 3.03389 D70 -0.04630 0.00000 0.00000 -0.00000 -0.00000 -0.04630 D71 0.07531 -0.00000 0.00000 -0.00000 -0.00000 0.07531 D72 -3.12499 -0.00000 0.00000 0.00000 0.00000 -3.12499 D73 -3.07262 -0.00000 0.00000 -0.00000 -0.00000 -3.07262 D74 0.01026 -0.00000 0.00000 -0.00000 -0.00000 0.01026 D75 0.00932 0.00000 0.00000 -0.00000 -0.00000 0.00932 D76 3.13315 0.00000 0.00000 0.00000 0.00000 3.13315 D77 -3.11081 -0.00000 0.00000 -0.00000 -0.00000 -3.11082 D78 0.01301 -0.00000 0.00000 -0.00000 -0.00000 0.01301 D79 -2.96996 -0.00000 0.00000 -0.00003 -0.00003 -2.96999 D80 0.16969 -0.00000 0.00000 -0.00003 -0.00003 0.16965 D81 0.19024 -0.00000 0.00000 -0.00003 -0.00003 0.19021 D82 -2.95330 -0.00000 0.00000 -0.00003 -0.00003 -2.95333 D83 -3.13669 0.00000 0.00000 -0.00000 -0.00000 -3.13669 D84 0.01976 -0.00000 0.00000 -0.00000 -0.00000 0.01976 D85 0.00685 0.00000 0.00000 -0.00000 -0.00000 0.00685 D86 -3.11988 -0.00000 0.00000 -0.00000 -0.00000 -3.11989 D87 3.13706 0.00000 0.00000 0.00000 0.00000 3.13706 D88 -0.00283 -0.00000 0.00000 0.00000 0.00000 -0.00283 D89 -0.00644 0.00000 0.00000 0.00000 0.00000 -0.00643 D90 3.13686 -0.00000 0.00000 0.00000 0.00000 3.13686 D91 -0.00241 -0.00000 0.00000 -0.00000 -0.00000 -0.00241 D92 -3.13883 -0.00000 0.00000 -0.00000 -0.00000 -3.13883 D93 3.12459 0.00000 0.00000 0.00000 0.00000 3.12459 D94 -0.01183 0.00000 0.00000 0.00000 0.00000 -0.01183 D95 -0.00253 0.00000 0.00000 0.00000 0.00000 -0.00253 D96 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D97 3.13393 0.00000 0.00000 0.00000 0.00000 3.13393 D98 -0.00522 0.00000 0.00000 0.00000 0.00000 -0.00522 D99 0.00293 0.00000 0.00000 -0.00000 -0.00000 0.00293 D100 -3.14033 0.00000 0.00000 -0.00000 -0.00000 -3.14033 D101 -3.14111 0.00000 0.00000 -0.00000 -0.00000 -3.14111 D102 -0.00118 0.00000 0.00000 0.00000 0.00000 -0.00118 D103 0.00159 -0.00000 0.00000 -0.00000 -0.00000 0.00159 D104 3.14145 0.00000 0.00000 0.00000 0.00000 3.14145 D105 -3.13832 -0.00000 0.00000 -0.00000 -0.00000 -3.13832 D106 0.00154 0.00000 0.00000 -0.00000 -0.00000 0.00154 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000133 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.791690D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.188523 5.322369 7.766489 2 9 0 -0.089099 7.408592 1.300865 3 9 0 3.018620 10.138006 4.854865 4 8 0 2.704173 5.902174 5.079545 5 1 0 1.751903 5.740686 5.041008 6 7 0 4.800926 6.207059 1.524091 7 7 0 4.796712 8.213450 2.572739 8 7 0 4.682205 7.206995 3.467388 9 7 0 1.888455 7.704208 8.784716 10 7 0 -0.105491 9.175431 15.969558 11 6 0 4.868264 7.561499 1.427252 12 6 0 4.674104 6.022842 2.823615 13 6 0 4.422044 7.484901 4.853775 14 6 0 2.921160 7.294577 5.179198 15 6 0 2.066609 8.088741 4.133484 16 6 0 1.309886 7.388272 3.190494 17 6 0 0.633993 8.094787 2.203766 18 6 0 0.635195 9.495046 2.176568 19 6 0 1.423527 10.150004 3.093817 20 6 0 2.147774 9.478474 4.036144 21 6 0 2.567360 7.821902 6.508834 22 6 0 2.206563 7.097836 7.633822 23 6 0 1.755201 5.482476 9.397243 24 6 0 1.645909 6.824814 9.770343 25 6 0 1.277094 7.307651 11.108642 26 6 0 1.214242 6.443078 12.210371 27 6 0 0.858310 6.919467 13.462953 28 6 0 0.561248 8.279268 13.629804 29 6 0 0.626736 9.153910 12.535808 30 6 0 0.983140 8.667209 11.287919 31 6 0 0.193673 8.774253 14.920103 32 1 0 4.980564 8.082835 0.486720 33 1 0 4.574507 5.080641 3.341353 34 1 0 1.289102 6.305469 3.159172 35 1 0 -0.025432 10.008991 1.479344 36 1 0 2.580470 8.898651 6.637607 37 1 0 1.581234 4.606560 10.008036 38 1 0 1.456749 5.390822 12.101100 39 1 0 0.812809 6.248911 14.314776 40 1 0 0.396730 10.205657 12.671791 41 1 0 1.037415 9.333206 10.433424 42 1 0 4.724832 8.511762 5.047544 43 1 0 4.997059 6.802518 5.484915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165486 0.000000 3 F 5.688320 5.453304 0.000000 4 O 2.796737 4.934580 4.253426 0.000000 5 H 2.791751 4.489974 4.579917 0.966634 0.000000 6 N 6.824578 5.040422 5.451882 4.138911 4.677900 7 N 6.491229 5.112398 3.474713 4.000600 4.634413 8 N 5.315312 5.244025 3.644645 2.866046 3.634971 9 N 2.607678 7.746363 4.758611 4.200121 4.229588 10 N 9.348739 14.774727 11.585467 11.713275 11.605197 11 C 7.237448 4.961331 4.669914 4.558058 5.107475 12 C 5.576807 5.189139 4.878644 2.997400 3.679089 13 C 4.260172 5.742770 3.001428 2.346717 3.194839 14 C 3.334733 4.910816 2.863526 1.412728 1.949573 15 C 4.567977 3.624004 2.371961 2.466291 2.536928 16 C 5.097028 2.351227 3.640184 2.778675 2.516808 17 C 6.406774 1.344974 4.109685 4.166928 3.852460 18 C 7.146418 2.375868 3.642442 5.061291 4.852553 19 C 6.762037 3.608053 2.376080 4.860784 4.831301 20 C 5.584832 4.095090 1.365159 3.766720 3.890697 21 C 2.823629 5.860933 2.881595 2.397277 2.674124 22 C 1.780509 6.743365 4.198175 2.863835 2.961630 23 C 1.694922 8.524241 6.625963 4.440632 4.363882 24 C 2.562654 8.665050 6.084694 4.896404 4.853161 25 C 3.992748 9.902988 7.081917 6.353104 6.284664 26 C 4.685434 11.029425 8.426847 7.304871 7.223724 27 C 6.063818 12.208735 9.440610 8.644283 8.550859 28 C 6.765334 12.376743 9.300170 9.129602 9.034903 29 C 6.313975 11.392212 8.104717 8.395557 8.311926 30 C 5.004136 10.122997 6.905839 7.010798 6.941141 31 C 8.189574 13.690458 10.542731 10.554053 10.451178 32 H 8.271077 5.178699 5.210916 5.570573 6.054045 33 H 5.033208 5.597514 5.503494 2.682234 3.360295 34 H 4.796126 2.563127 4.533756 2.419278 2.018532 35 H 8.148265 2.607294 4.547201 6.105582 5.836334 36 H 3.770649 6.150422 2.214983 3.379605 3.634335 37 H 2.430167 9.298183 7.695333 5.218202 5.097718 38 H 4.396479 11.095320 8.802450 7.149810 7.074915 39 H 6.755082 13.096571 10.463297 9.433291 9.335040 40 H 7.149756 11.719964 8.245194 9.026985 8.944345 41 H 4.952212 9.400893 5.974379 6.573742 6.518806 42 H 4.898751 6.199074 2.364943 3.300612 4.064137 43 H 3.909513 6.613819 3.928952 2.496452 3.443193 6 7 8 9 10 6 N 0.000000 7 N 2.263910 0.000000 8 N 2.188691 1.351466 0.000000 9 N 7.964962 6.877932 6.027126 0.000000 10 N 15.542062 14.297964 13.531484 7.600150 0.000000 11 C 1.359567 1.319962 2.079049 7.939264 15.453857 12 C 1.318630 2.208333 1.347860 6.791285 14.338729 13 C 3.586534 2.423693 1.437701 4.681824 12.120937 14 C 4.251590 3.340008 2.457487 3.772803 11.363543 15 C 4.222102 3.147212 2.839454 4.670500 12.082697 16 C 4.044691 3.636000 3.388520 5.632929 12.980821 17 C 4.624803 4.180724 4.332774 6.710822 13.827930 18 C 5.346952 4.372375 4.824902 6.960272 13.816561 19 C 5.423806 3.924301 4.406794 6.211636 13.002785 20 C 4.904262 3.280048 3.450571 5.075845 12.148062 21 C 5.695981 4.540503 3.755140 2.377899 9.923784 22 C 6.697239 5.793792 4.847669 1.339193 8.896432 23 C 8.472779 7.955053 6.834069 2.308471 7.765013 24 C 8.850787 7.978808 7.006597 1.342990 6.857338 25 C 10.270945 9.277383 8.366223 2.435498 5.387824 26 C 11.274599 10.433229 9.436636 3.712158 4.831039 27 C 12.593180 11.652561 10.705894 4.854165 3.507329 28 C 12.992968 11.840701 11.018474 5.056387 2.592701 29 C 12.139427 10.841398 10.122922 4.214766 3.511020 30 C 10.768481 9.523844 8.773598 2.830723 4.833337 31 C 14.396889 13.189385 12.400319 6.454476 1.162669 32 H 2.151034 2.098175 3.120977 8.863478 16.333402 33 H 2.150006 3.233363 2.132807 6.612729 14.076266 34 H 3.875059 4.035793 3.524329 5.827731 13.201802 35 H 6.144137 5.260471 5.827979 7.895787 14.514391 36 H 6.190569 4.680212 4.162845 2.552578 9.714747 37 H 9.214409 8.867503 7.691447 3.344595 7.698011 38 H 11.123079 10.483905 9.393777 4.066513 5.632835 39 H 13.398077 12.554137 11.556643 5.818631 3.485125 40 H 12.635543 11.194624 10.586705 4.857143 3.491255 41 H 10.164302 8.785018 8.144380 2.469036 5.655078 42 H 4.210959 2.493756 2.049665 4.760634 11.960889 43 H 4.010133 3.242166 2.081622 4.622245 11.899348 11 12 13 14 15 11 C 0.000000 12 C 2.086862 0.000000 13 C 3.456304 2.514497 0.000000 14 C 4.235512 3.199826 1.547507 0.000000 15 C 3.930769 3.575293 2.536043 1.566675 0.000000 16 C 3.975058 3.649241 3.530067 2.561235 1.397325 17 C 4.337790 4.582538 4.663029 3.837272 2.403380 18 C 4.713698 5.365412 5.054537 4.368465 2.802884 19 C 4.619957 5.260486 4.380791 3.839945 2.396511 20 C 4.228732 4.449040 3.132915 2.583428 1.395499 21 C 5.584303 4.610403 2.508515 1.473492 2.442180 22 C 6.769132 5.512028 3.575869 2.564086 3.640583 23 C 8.805354 7.212806 5.636033 4.736568 5.881900 24 C 8.974043 7.620377 5.684654 4.788064 5.792122 25 C 10.329098 9.046108 7.003249 6.153165 7.063021 26 C 11.440210 10.012912 8.092892 7.285329 8.286787 27 C 12.702364 11.338418 9.334767 8.544979 9.479778 28 C 12.960242 11.780524 9.620575 8.829018 9.616783 29 C 11.996931 10.977770 8.729467 7.927245 8.591092 30 C 10.655963 9.605224 7.390679 6.554122 7.259096 31 C 14.331072 13.189751 10.994204 10.223202 10.969456 32 H 1.081204 3.130267 4.443044 5.184771 4.667982 33 H 3.147179 1.079683 2.844491 3.318545 3.995709 34 H 4.169839 3.413314 3.752075 2.778930 2.175743 35 H 5.471855 6.307304 6.126815 5.453381 3.886959 36 H 5.845492 5.215372 2.927822 2.194557 2.681537 37 H 9.652258 7.949062 6.551447 5.686696 6.846279 38 H 11.414084 9.839845 8.105669 7.326768 8.434075 39 H 13.574163 12.124664 10.201216 9.433841 10.421886 40 H 12.386519 11.522952 9.204730 8.425324 8.953911 41 H 9.946129 9.060530 6.782657 5.942339 6.503628 42 H 3.745676 3.338136 1.087967 2.179932 2.842640 43 H 4.130045 2.791901 1.092990 2.155213 3.473942 16 17 18 19 20 16 C 0.000000 17 C 1.389109 0.000000 18 C 2.433464 1.400524 0.000000 19 C 2.765759 2.374757 1.375421 0.000000 20 C 2.405436 2.750223 2.397122 1.365089 0.000000 21 C 3.575004 4.727153 5.030030 4.288444 3.005741 22 C 4.542196 5.740417 6.164205 5.526347 4.314415 23 C 6.508003 7.734816 8.336263 7.850414 6.698021 24 C 6.612474 7.738855 8.112774 7.462060 6.338361 25 C 7.918627 8.962699 9.218388 8.505166 7.449214 26 C 9.069770 10.158590 10.503666 9.843610 8.769441 27 C 10.293062 11.322587 11.578682 10.875423 9.852713 28 C 10.503977 11.427759 11.517822 10.735465 9.797626 29 C 9.535149 10.386187 10.364859 9.527763 8.640786 30 C 8.204313 9.108864 9.155496 8.338821 7.389369 31 C 11.863836 12.742087 12.771538 11.969390 11.080388 32 H 4.611582 4.673443 4.871567 4.870591 4.750887 33 H 4.000709 5.089875 6.030081 5.973976 5.070769 34 H 1.083455 2.131578 3.400956 3.847439 3.402110 35 H 3.402833 2.150304 1.089352 2.173911 3.397278 36 H 3.972181 4.908555 4.903127 3.932284 2.700191 37 H 7.368204 8.600675 9.280311 8.863468 7.727872 38 H 9.132923 10.292987 10.771070 10.187349 9.068072 39 H 11.193520 12.252175 12.566027 11.895438 10.856449 40 H 9.933102 10.681368 10.521956 9.633017 8.841344 41 H 7.504468 8.332088 8.268231 7.395003 6.494551 42 H 4.046322 4.999590 5.092590 4.171270 2.932352 43 H 4.382091 5.610012 6.100879 5.449141 4.168705 21 22 23 24 25 21 C 0.000000 22 C 1.385656 0.000000 23 C 3.804658 2.433674 0.000000 24 C 3.532803 2.225668 1.397504 0.000000 25 C 4.804943 3.603098 2.547300 1.469763 0.000000 26 C 6.019934 4.728447 3.021437 2.507149 1.401871 27 C 7.217688 5.985681 4.404470 3.776856 2.422570 28 C 7.412280 6.328874 5.211731 4.264665 2.795127 29 C 6.470292 5.545517 4.960186 3.756487 2.422486 30 C 5.105287 4.160784 3.783287 2.477241 1.402479 31 C 8.791520 7.742868 6.616355 5.694676 4.225158 32 H 6.492881 7.729578 9.826610 9.944255 11.275719 33 H 4.645006 5.301087 6.692067 7.276725 8.727158 34 H 3.892781 4.635954 6.309366 6.641130 8.012402 35 H 6.066440 7.164790 9.292637 9.037313 10.085494 36 H 1.084502 2.091694 4.468435 3.871464 4.921405 37 H 4.853378 3.497769 1.081925 2.231889 2.932529 38 H 6.198149 4.840733 2.721823 2.743091 2.165983 39 H 8.153863 6.877382 5.065339 4.655921 3.408194 40 H 6.955284 6.189926 5.905637 4.626981 3.408359 41 H 4.475174 3.768495 4.051791 2.664953 2.148543 42 H 2.695545 3.876816 6.075785 5.884759 7.076277 43 H 2.826834 3.534385 5.249615 5.440183 6.761627 26 27 28 29 30 26 C 0.000000 27 C 1.386577 0.000000 28 C 2.410972 1.401836 0.000000 29 C 2.792791 2.430218 1.402183 0.000000 30 C 2.418901 2.793019 2.410999 1.386047 0.000000 31 C 3.717336 2.450563 1.430032 2.452865 3.718531 32 H 12.422479 13.664883 13.867574 12.856265 11.531991 33 H 9.581602 10.937924 11.497377 10.803444 9.429173 34 H 9.052554 10.331045 10.679878 9.822100 8.470417 35 H 11.375740 12.406975 12.286978 11.108640 9.951168 36 H 6.241163 7.312206 7.304226 6.218601 4.922442 37 H 2.890979 4.220025 5.257980 5.289526 4.299382 38 H 1.085354 2.132962 3.388507 3.877979 3.408853 39 H 2.151133 1.085043 2.157502 3.411505 3.878020 40 H 3.877916 3.411457 2.157737 1.085157 2.150767 41 H 3.397300 3.877662 3.399172 2.149610 1.084740 42 H 8.240739 9.397048 9.541734 8.560423 7.277823 43 H 7.724678 8.988437 9.391295 8.622288 7.298183 31 32 33 34 35 31 C 0.000000 32 H 15.222186 0.000000 33 H 12.919053 4.162569 0.000000 34 H 12.067078 4.891618 3.511023 0.000000 35 H 13.499133 5.454849 6.993937 4.273861 0.000000 36 H 8.620442 6.652776 5.423898 4.526780 5.884833 37 H 6.589643 10.690902 7.323189 7.062476 10.222828 38 H 4.581456 12.432138 9.303214 8.990149 11.676731 39 H 2.669663 14.558455 11.658955 11.165911 13.401088 40 H 2.673024 13.190674 11.435763 10.319773 11.202133 41 H 4.599415 10.772594 8.994042 7.883228 9.042227 42 H 10.865898 4.588082 3.834876 4.498657 6.126887 43 H 10.769542 5.159597 2.781774 4.405120 7.179936 36 37 38 39 40 36 H 0.000000 37 H 5.548000 0.000000 38 H 6.589186 2.238634 0.000000 39 H 8.311719 4.672880 2.459946 0.000000 40 H 6.548921 6.312569 4.963060 4.304458 0.000000 41 H 4.120447 4.776806 4.301090 4.962683 2.486350 42 H 2.697456 7.052609 8.376950 10.310481 8.929216 43 H 3.400349 6.078545 7.635482 9.786770 9.186706 41 42 43 41 H 0.000000 42 H 6.578717 0.000000 43 H 6.824288 1.785194 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3404979 0.0578818 0.0550406 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2816.3925970567 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2816.3476749463 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 : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.99D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-15847.chk" B after Tr= 0.000029 -0.000017 0.000010 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2998. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3190 997. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2998. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3166 985. Error on total polarization charges = 0.00602 SCF Done: E(RAPFD) = -1753.57757939 A.U. after 5 cycles NFock= 5 Conv=0.48D-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 0.000000633 -0.000000034 -0.000000047 2 9 -0.000000596 -0.000000441 0.000000274 3 9 -0.000000811 0.000000244 -0.000000043 4 8 0.000000187 0.000000131 -0.000000092 5 1 0.000000214 -0.000000067 0.000000026 6 7 -0.000000311 0.000000658 -0.000000309 7 7 -0.000000648 0.000000670 -0.000000314 8 7 -0.000000300 0.000000622 -0.000000269 9 7 0.000000193 -0.000000136 0.000000048 10 7 0.000000684 -0.000000643 0.000000282 11 6 -0.000000633 0.000000726 -0.000000306 12 6 -0.000000119 0.000000641 -0.000000339 13 6 -0.000000213 0.000000541 -0.000000281 14 6 -0.000000141 0.000000205 -0.000000071 15 6 -0.000000421 0.000000014 0.000000045 16 6 -0.000000401 -0.000000147 0.000000071 17 6 -0.000000690 -0.000000343 0.000000164 18 6 -0.000001006 -0.000000317 0.000000196 19 6 -0.000001015 -0.000000073 0.000000137 20 6 -0.000000807 0.000000003 -0.000000008 21 6 -0.000000107 0.000000089 -0.000000034 22 6 0.000000195 0.000000041 0.000000025 23 6 0.000000782 -0.000000104 0.000000018 24 6 0.000000509 -0.000000092 0.000000004 25 6 0.000000560 -0.000000249 0.000000090 26 6 0.000000888 -0.000000281 0.000000088 27 6 0.000000920 -0.000000358 0.000000165 28 6 0.000000626 -0.000000462 0.000000184 29 6 0.000000281 -0.000000444 0.000000194 30 6 0.000000257 -0.000000338 0.000000153 31 6 0.000000660 -0.000000562 0.000000239 32 1 -0.000000862 0.000000737 -0.000000326 33 1 0.000000171 0.000000607 -0.000000307 34 1 -0.000000138 -0.000000158 0.000000091 35 1 -0.000001204 -0.000000440 0.000000275 36 1 -0.000000337 0.000000093 -0.000000035 37 1 0.000001056 -0.000000187 0.000000038 38 1 0.000001129 -0.000000234 0.000000056 39 1 0.000001182 -0.000000403 0.000000142 40 1 0.000000056 -0.000000493 0.000000239 41 1 -0.000000004 -0.000000319 0.000000160 42 1 -0.000000431 0.000000625 -0.000000288 43 1 0.000000015 0.000000680 -0.000000338 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001204 RMS 0.000000445 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000063 RMS 0.000000014 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 30 DE= 3.64D-12 DEPred=-1.79D-12 R=-2.03D+00 Trust test=-2.03D+00 RLast= 6.54D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 -1 1 0 1 -1 0 0 Eigenvalues --- 0.00062 0.00246 0.00557 0.00613 0.00983 Eigenvalues --- 0.01241 0.01352 0.01501 0.01575 0.01795 Eigenvalues --- 0.01828 0.01832 0.01963 0.02022 0.02053 Eigenvalues --- 0.02062 0.02123 0.02128 0.02149 0.02166 Eigenvalues --- 0.02169 0.02177 0.02195 0.02200 0.02204 Eigenvalues --- 0.02218 0.02317 0.02401 0.02452 0.02481 Eigenvalues --- 0.02584 0.03486 0.04639 0.05349 0.05513 Eigenvalues --- 0.05759 0.06196 0.06459 0.07305 0.07512 Eigenvalues --- 0.08216 0.08285 0.09327 0.12672 0.14066 Eigenvalues --- 0.15508 0.15750 0.15903 0.15918 0.15974 Eigenvalues --- 0.15999 0.16005 0.16022 0.16037 0.16168 Eigenvalues --- 0.16294 0.16438 0.19633 0.21746 0.22066 Eigenvalues --- 0.22926 0.23110 0.23312 0.23585 0.23675 Eigenvalues --- 0.23985 0.24525 0.24782 0.24946 0.24959 Eigenvalues --- 0.25019 0.25071 0.25877 0.26128 0.26323 Eigenvalues --- 0.27363 0.29917 0.32927 0.34153 0.34459 Eigenvalues --- 0.34584 0.34896 0.35075 0.35271 0.35302 Eigenvalues --- 0.35322 0.35403 0.35458 0.35550 0.35774 Eigenvalues --- 0.35962 0.36161 0.36756 0.37900 0.40009 Eigenvalues --- 0.40773 0.41279 0.41504 0.42266 0.42349 Eigenvalues --- 0.42964 0.43931 0.44698 0.45066 0.45466 Eigenvalues --- 0.46072 0.46259 0.46568 0.47315 0.48757 Eigenvalues --- 0.49388 0.51183 0.51732 0.52315 0.53566 Eigenvalues --- 0.53965 0.54388 0.55057 0.56197 0.57396 Eigenvalues --- 0.60813 0.68100 1.26235 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-3.88154605D-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= 6.17358731D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005077 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36467 0.00000 0.00000 0.00000 0.00000 3.36467 R2 3.20294 -0.00000 0.00000 0.00000 0.00000 3.20294 R3 2.54163 -0.00000 0.00000 -0.00000 -0.00000 2.54163 R4 2.57978 0.00000 0.00000 0.00000 0.00000 2.57978 R5 1.82667 -0.00000 0.00000 0.00000 0.00000 1.82667 R6 2.66967 0.00000 0.00000 -0.00000 -0.00000 2.66967 R7 2.56921 0.00000 0.00000 0.00000 0.00000 2.56921 R8 2.49185 -0.00000 0.00000 -0.00000 -0.00000 2.49185 R9 2.55390 0.00000 0.00000 0.00000 0.00000 2.55390 R10 2.49437 -0.00000 0.00000 -0.00000 -0.00000 2.49437 R11 2.54709 0.00000 0.00000 0.00000 0.00000 2.54709 R12 2.71686 -0.00000 0.00000 -0.00000 -0.00000 2.71686 R13 2.53071 -0.00000 0.00000 0.00000 0.00000 2.53071 R14 2.53788 -0.00000 0.00000 -0.00000 -0.00000 2.53788 R15 2.19713 -0.00000 0.00000 -0.00000 -0.00000 2.19713 R16 2.04318 0.00000 0.00000 -0.00000 -0.00000 2.04318 R17 2.04030 0.00000 0.00000 -0.00000 -0.00000 2.04030 R18 2.92436 0.00000 0.00000 0.00000 0.00000 2.92436 R19 2.05596 0.00000 0.00000 -0.00000 -0.00000 2.05596 R20 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R21 2.96059 0.00000 0.00000 -0.00000 -0.00000 2.96059 R22 2.78450 -0.00000 0.00000 0.00000 0.00000 2.78450 R23 2.64056 0.00000 0.00000 -0.00000 -0.00000 2.64056 R24 2.63711 0.00000 0.00000 -0.00000 -0.00000 2.63711 R25 2.62504 -0.00000 0.00000 0.00000 0.00000 2.62504 R26 2.04743 -0.00000 0.00000 -0.00000 -0.00000 2.04743 R27 2.64661 0.00000 0.00000 -0.00000 -0.00000 2.64661 R28 2.59917 0.00000 0.00000 0.00000 0.00000 2.59917 R29 2.05858 0.00000 0.00000 0.00000 0.00000 2.05858 R30 2.57964 0.00000 0.00000 -0.00000 -0.00000 2.57964 R31 2.61851 -0.00000 0.00000 -0.00000 -0.00000 2.61851 R32 2.04941 -0.00000 0.00000 -0.00000 -0.00000 2.04941 R33 2.64090 0.00000 0.00000 -0.00000 -0.00000 2.64090 R34 2.04454 0.00000 0.00000 0.00000 0.00000 2.04454 R35 2.77745 -0.00000 0.00000 -0.00000 -0.00000 2.77745 R36 2.64915 0.00000 0.00000 -0.00000 -0.00000 2.64915 R37 2.65030 -0.00000 0.00000 -0.00000 -0.00000 2.65030 R38 2.62025 0.00000 0.00000 0.00000 0.00000 2.62025 R39 2.05102 0.00000 0.00000 0.00000 0.00000 2.05102 R40 2.64909 -0.00000 0.00000 0.00000 0.00000 2.64909 R41 2.05043 -0.00000 0.00000 -0.00000 -0.00000 2.05043 R42 2.64974 -0.00000 0.00000 0.00000 0.00000 2.64974 R43 2.70237 -0.00000 0.00000 -0.00000 -0.00000 2.70237 R44 2.61925 -0.00000 0.00000 -0.00000 -0.00000 2.61925 R45 2.05065 -0.00000 0.00000 -0.00000 -0.00000 2.05065 R46 2.04986 -0.00000 0.00000 0.00000 0.00000 2.04986 A1 1.55088 -0.00000 0.00000 -0.00000 -0.00000 1.55088 A2 1.89524 -0.00000 0.00000 -0.00000 -0.00000 1.89524 A3 1.78660 -0.00000 0.00000 0.00000 0.00000 1.78660 A4 1.78365 -0.00000 0.00000 0.00000 0.00000 1.78365 A5 1.91622 -0.00000 0.00000 -0.00000 -0.00000 1.91622 A6 2.10568 0.00000 0.00000 -0.00000 -0.00000 2.10567 A7 2.25146 -0.00000 0.00000 0.00000 0.00000 2.25146 A8 1.95749 -0.00000 0.00000 -0.00000 -0.00000 1.95749 A9 2.01258 -0.00000 0.00000 -0.00000 -0.00000 2.01258 A10 2.15013 -0.00000 0.00000 0.00000 0.00000 2.15013 A11 2.12044 0.00000 0.00000 -0.00000 -0.00000 2.12044 A12 1.92559 0.00000 0.00000 0.00000 0.00000 1.92559 A13 2.21851 0.00000 0.00000 -0.00000 -0.00000 2.21851 A14 2.13909 -0.00000 0.00000 0.00000 0.00000 2.13909 A15 1.93319 -0.00000 0.00000 0.00000 0.00000 1.93319 A16 1.87950 0.00000 0.00000 0.00000 0.00000 1.87950 A17 1.91873 0.00000 0.00000 0.00000 0.00000 1.91873 A18 1.92682 0.00000 0.00000 -0.00000 -0.00000 1.92682 A19 1.88812 -0.00000 0.00000 -0.00000 -0.00000 1.88812 A20 1.91772 -0.00000 0.00000 0.00000 0.00000 1.91772 A21 1.82901 -0.00000 0.00000 -0.00000 -0.00000 1.82901 A22 1.94847 0.00000 0.00000 0.00000 0.00000 1.94847 A23 1.96005 0.00000 0.00000 -0.00000 -0.00000 1.96005 A24 1.90320 -0.00000 0.00000 -0.00000 -0.00000 1.90320 A25 1.95910 0.00000 0.00000 -0.00000 -0.00000 1.95910 A26 1.86495 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2.04830 A45 2.01037 0.00000 0.00000 0.00000 0.00000 2.01037 A46 1.96608 0.00000 0.00000 0.00000 0.00000 1.96608 A47 2.19469 -0.00000 0.00000 -0.00000 -0.00000 2.19469 A48 2.12113 0.00000 0.00000 -0.00000 -0.00000 2.12113 A49 1.94722 0.00000 0.00000 -0.00000 -0.00000 1.94722 A50 2.10343 -0.00000 0.00000 0.00000 0.00000 2.10343 A51 2.23234 -0.00000 0.00000 -0.00000 -0.00000 2.23234 A52 2.00303 0.00000 0.00000 0.00000 0.00000 2.00303 A53 2.09263 0.00000 0.00000 0.00000 0.00000 2.09263 A54 2.18740 -0.00000 0.00000 -0.00000 -0.00000 2.18740 A55 2.12263 0.00000 0.00000 -0.00000 -0.00000 2.12263 A56 2.07996 0.00000 0.00000 0.00000 0.00000 2.07996 A57 2.08059 -0.00000 0.00000 0.00000 0.00000 2.08059 A58 2.10548 -0.00000 0.00000 -0.00000 -0.00000 2.10548 A59 2.10456 0.00000 0.00000 -0.00000 -0.00000 2.10456 A60 2.07305 0.00000 0.00000 0.00000 0.00000 2.07305 A61 2.08885 -0.00000 0.00000 -0.00000 -0.00000 2.08885 A62 2.10323 0.00000 0.00000 0.00000 0.00000 2.10323 A63 2.09110 0.00000 0.00000 0.00000 0.00000 2.09110 A64 2.09706 0.00000 0.00000 0.00000 0.00000 2.09706 A65 2.09165 -0.00000 0.00000 -0.00000 -0.00000 2.09165 A66 2.09447 0.00000 0.00000 -0.00000 -0.00000 2.09447 A67 2.08911 0.00000 0.00000 -0.00000 -0.00000 2.08911 A68 2.09082 -0.00000 0.00000 -0.00000 -0.00000 2.09082 A69 2.10326 -0.00000 0.00000 0.00000 0.00000 2.10326 A70 2.10526 0.00000 0.00000 -0.00000 -0.00000 2.10526 A71 2.07601 -0.00000 0.00000 0.00000 0.00000 2.07601 A72 2.10191 0.00000 0.00000 0.00000 0.00000 2.10191 A73 3.14049 -0.00000 0.00000 -0.00000 -0.00000 3.14049 A74 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14111 D1 -0.00590 -0.00000 0.00000 -0.00000 -0.00000 -0.00590 D2 3.08148 -0.00000 0.00000 -0.00000 -0.00000 3.08147 D3 -0.00180 0.00000 0.00000 0.00000 0.00000 -0.00180 D4 3.12015 0.00000 0.00000 -0.00001 -0.00001 3.12014 D5 -2.88422 0.00000 0.00000 -0.00001 -0.00001 -2.88423 D6 -0.82655 -0.00000 0.00000 -0.00001 -0.00001 -0.82656 D7 1.26768 -0.00000 0.00000 -0.00001 -0.00001 1.26768 D8 0.00423 -0.00000 0.00000 0.00000 0.00000 0.00423 D9 3.13746 -0.00000 0.00000 -0.00000 -0.00000 3.13746 D10 -0.01248 0.00000 0.00000 -0.00000 -0.00000 -0.01248 D11 3.12824 -0.00000 0.00000 0.00000 0.00000 3.12824 D12 -0.01310 -0.00000 0.00000 -0.00000 -0.00000 -0.01310 D13 -3.01747 0.00000 0.00000 0.00000 0.00000 -3.01747 D14 0.00548 0.00000 0.00000 -0.00000 -0.00000 0.00548 D15 -3.12790 0.00000 0.00000 0.00000 0.00000 -3.12790 D16 0.01699 -0.00000 0.00000 0.00000 0.00000 0.01699 D17 -3.12378 0.00000 0.00000 -0.00000 -0.00000 -3.12378 D18 3.00656 -0.00000 0.00000 -0.00000 -0.00000 3.00656 D19 -0.13420 -0.00000 0.00000 -0.00000 -0.00000 -0.13421 D20 1.73596 0.00000 0.00000 0.00000 0.00000 1.73596 D21 -0.37253 0.00000 0.00000 0.00000 0.00000 -0.37253 D22 -2.46149 -0.00000 0.00000 0.00000 0.00000 -2.46149 D23 -1.23925 0.00000 0.00000 0.00000 0.00000 -1.23924 D24 2.93544 0.00000 0.00000 0.00000 0.00000 2.93544 D25 0.84649 0.00000 0.00000 0.00000 0.00000 0.84649 D26 0.01223 0.00000 0.00000 0.00000 0.00000 0.01223 D27 -3.07774 0.00000 0.00000 0.00000 0.00000 -3.07774 D28 -0.01394 -0.00000 0.00000 -0.00000 -0.00000 -0.01395 D29 -3.13882 -0.00000 0.00000 0.00000 0.00000 -3.13882 D30 1.20749 -0.00000 0.00000 -0.00000 -0.00000 1.20749 D31 -0.88075 -0.00000 0.00000 -0.00000 -0.00000 -0.88075 D32 -2.94379 0.00000 0.00000 -0.00000 -0.00000 -2.94380 D33 -2.99549 0.00000 0.00000 -0.00000 -0.00000 -2.99549 D34 1.19945 -0.00000 0.00000 -0.00000 -0.00000 1.19945 D35 -0.86359 0.00000 0.00000 -0.00000 -0.00000 -0.86359 D36 -0.89654 0.00000 0.00000 -0.00000 -0.00000 -0.89654 D37 -2.98478 -0.00000 0.00000 -0.00000 -0.00000 -2.98478 D38 1.23536 0.00000 0.00000 -0.00000 -0.00000 1.23536 D39 -0.08885 0.00000 0.00000 -0.00000 -0.00000 -0.08885 D40 -3.11704 0.00000 0.00000 -0.00000 -0.00000 -3.11705 D41 1.92375 -0.00000 0.00000 -0.00000 -0.00000 1.92375 D42 -1.10445 -0.00000 0.00000 -0.00000 -0.00000 -1.10445 D43 -2.23815 0.00000 0.00000 -0.00000 -0.00000 -2.23816 D44 1.01684 0.00000 0.00000 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-3.10652 0.00000 0.00000 -0.00000 -0.00000 -3.10652 D64 0.09826 0.00000 0.00000 -0.00000 -0.00000 0.09826 D65 0.09526 -0.00000 0.00000 -0.00000 -0.00000 0.09526 D66 -2.98314 -0.00000 0.00000 -0.00000 -0.00000 -2.98315 D67 -0.04112 -0.00000 0.00000 0.00000 0.00000 -0.04112 D68 3.03426 0.00000 0.00000 0.00000 0.00000 3.03426 D69 3.03389 0.00000 0.00000 0.00000 0.00000 3.03389 D70 -0.04630 0.00000 0.00000 0.00000 0.00000 -0.04630 D71 0.07531 0.00000 0.00000 0.00000 0.00000 0.07531 D72 -3.12499 0.00000 0.00000 -0.00000 -0.00000 -3.12499 D73 -3.07262 0.00000 0.00000 0.00000 0.00000 -3.07262 D74 0.01026 0.00000 0.00000 -0.00000 -0.00000 0.01026 D75 0.00932 -0.00000 0.00000 0.00000 0.00000 0.00932 D76 3.13315 -0.00000 0.00000 -0.00000 -0.00000 3.13315 D77 -3.11082 -0.00000 0.00000 0.00001 0.00001 -3.11081 D78 0.01301 0.00000 0.00000 0.00000 0.00000 0.01302 D79 -2.96999 0.00000 0.00000 0.00007 0.00007 -2.96992 D80 0.16965 0.00000 0.00000 0.00007 0.00007 0.16973 D81 0.19021 0.00000 0.00000 0.00008 0.00008 0.19029 D82 -2.95333 0.00000 0.00000 0.00008 0.00008 -2.95326 D83 -3.13669 -0.00000 0.00000 0.00000 0.00000 -3.13669 D84 0.01976 0.00000 0.00000 0.00001 0.00001 0.01976 D85 0.00685 -0.00000 0.00000 0.00000 0.00000 0.00685 D86 -3.11989 0.00000 0.00000 0.00001 0.00001 -3.11988 D87 3.13706 -0.00000 0.00000 -0.00000 -0.00000 3.13706 D88 -0.00283 0.00000 0.00000 -0.00000 -0.00000 -0.00283 D89 -0.00643 -0.00000 0.00000 -0.00000 -0.00000 -0.00644 D90 3.13686 0.00000 0.00000 -0.00000 -0.00000 3.13686 D91 -0.00241 0.00000 0.00000 0.00000 0.00000 -0.00241 D92 -3.13883 0.00000 0.00000 0.00000 0.00000 -3.13883 D93 3.12459 -0.00000 0.00000 -0.00001 -0.00001 3.12459 D94 -0.01183 -0.00000 0.00000 -0.00000 -0.00000 -0.01183 D95 -0.00253 -0.00000 0.00000 -0.00000 -0.00000 -0.00253 D96 3.14151 -0.00000 0.00000 -0.00000 -0.00000 3.14151 D97 3.13393 -0.00000 0.00000 -0.00000 -0.00000 3.13393 D98 -0.00522 -0.00000 0.00000 -0.00000 -0.00000 -0.00522 D99 0.00293 -0.00000 0.00000 0.00000 0.00000 0.00293 D100 -3.14033 -0.00000 0.00000 0.00000 0.00000 -3.14033 D101 -3.14111 -0.00000 0.00000 0.00000 0.00000 -3.14111 D102 -0.00118 -0.00000 0.00000 -0.00000 -0.00000 -0.00118 D103 0.00159 0.00000 0.00000 0.00000 0.00000 0.00159 D104 3.14145 -0.00000 0.00000 -0.00000 -0.00000 3.14145 D105 -3.13832 0.00000 0.00000 0.00000 0.00000 -3.13832 D106 0.00154 -0.00000 0.00000 0.00000 0.00000 0.00154 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=-7.607616D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.188509 5.322371 7.766489 2 9 0 -0.089087 7.408634 1.300847 3 9 0 3.018643 10.138004 4.854870 4 8 0 2.704142 5.902176 5.079542 5 1 0 1.751870 5.740701 5.041007 6 7 0 4.800911 6.207036 1.524095 7 7 0 4.796724 8.213426 2.572745 8 7 0 4.682199 7.206972 3.467393 9 7 0 1.888451 7.704212 8.784717 10 7 0 -0.105496 9.175417 15.969564 11 6 0 4.868270 7.561476 1.427258 12 6 0 4.674082 6.022820 2.823619 13 6 0 4.422036 7.484880 4.853779 14 6 0 2.921147 7.294576 5.179196 15 6 0 2.066613 8.088752 4.133479 16 6 0 1.309886 7.388294 3.190484 17 6 0 0.634009 8.094819 2.203753 18 6 0 0.635230 9.495078 2.176555 19 6 0 1.423564 10.150024 3.093810 20 6 0 2.147795 9.478484 4.036142 21 6 0 2.567351 7.821903 6.508833 22 6 0 2.206553 7.097839 7.633821 23 6 0 1.755195 5.482480 9.397244 24 6 0 1.645908 6.824818 9.770344 25 6 0 1.277097 7.307654 11.108645 26 6 0 1.214331 6.443094 12.210388 27 6 0 0.858399 6.919479 13.462972 28 6 0 0.561248 8.279262 13.629808 29 6 0 0.626651 9.153891 12.535796 30 6 0 0.983057 8.667195 11.287907 31 6 0 0.193670 8.774243 14.920108 32 1 0 4.980580 8.082811 0.486727 33 1 0 4.574470 5.080620 3.341356 34 1 0 1.289089 6.305492 3.159161 35 1 0 -0.025384 10.009032 1.479326 36 1 0 2.580467 8.898652 6.637607 37 1 0 1.581223 4.606566 10.008039 38 1 0 1.456914 5.390854 12.101128 39 1 0 0.812966 6.248934 14.314808 40 1 0 0.396576 10.205625 12.671769 41 1 0 1.037266 9.333181 10.433399 42 1 0 4.724836 8.511738 5.047550 43 1 0 4.997039 6.802489 5.484922 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165505 0.000000 3 F 5.688319 5.453305 0.000000 4 O 2.796737 4.934580 4.253426 0.000000 5 H 2.791756 4.489980 4.579917 0.966634 0.000000 6 N 6.824569 5.040412 5.451885 4.138910 4.677904 7 N 6.491221 5.112393 3.474718 4.000600 4.634417 8 N 5.315302 5.244021 3.644648 2.866046 3.634974 9 N 2.607679 7.746376 4.758611 4.200120 4.229585 10 N 9.348736 14.774744 11.585475 11.713273 11.605190 11 C 7.237441 4.961323 4.669918 4.558058 5.107479 12 C 5.576796 5.189132 4.878647 2.997399 3.679092 13 C 4.260160 5.742767 3.001430 2.346717 3.194840 14 C 3.334731 4.910816 2.863526 1.412728 1.949573 15 C 4.567984 3.624004 2.371961 2.466291 2.536930 16 C 5.097042 2.351227 3.640184 2.778675 2.516813 17 C 6.406791 1.344974 4.109685 4.166928 3.852466 18 C 7.146434 2.375868 3.642442 5.061291 4.852558 19 C 6.762049 3.608054 2.376080 4.860784 4.831304 20 C 5.584838 4.095090 1.365159 3.766720 3.890698 21 C 2.823629 5.860936 2.881594 2.397277 2.674121 22 C 1.780509 6.743376 4.198174 2.863834 2.961628 23 C 1.694922 8.524266 6.625963 4.440631 4.363885 24 C 2.562654 8.665070 6.084693 4.896402 4.853160 25 C 3.992747 9.903007 7.081918 6.353102 6.284662 26 C 4.685433 11.029473 8.426836 7.304868 7.223734 27 C 6.063816 12.208779 9.440603 8.644280 8.550866 28 C 6.765331 12.376761 9.300175 9.129600 9.034898 29 C 6.313972 11.392203 8.104735 8.395555 8.311910 30 C 5.004133 10.122986 6.905857 7.010796 6.941124 31 C 8.189571 13.690475 10.542738 10.554050 10.451172 32 H 8.271071 5.178690 5.210920 5.570573 6.054049 33 H 5.033195 5.597507 5.503495 2.682232 3.360296 34 H 4.796139 2.563128 4.533756 2.419277 2.018539 35 H 8.148284 2.607294 4.547201 6.105582 5.836339 36 H 3.770649 6.150421 2.214982 3.379605 3.634331 37 H 2.430169 9.298210 7.695332 5.218203 5.097724 38 H 4.396478 11.095388 8.802426 7.149805 7.074935 39 H 6.755081 13.096633 10.463283 9.433288 9.335053 40 H 7.149753 11.719936 8.245224 9.026984 8.944322 41 H 4.952209 9.400855 5.974411 6.573740 6.518778 42 H 4.898739 6.199071 2.364944 3.300612 4.064137 43 H 3.909493 6.613817 3.928953 2.496452 3.443192 6 7 8 9 10 6 N 0.000000 7 N 2.263910 0.000000 8 N 2.188691 1.351466 0.000000 9 N 7.964959 6.877931 6.027122 0.000000 10 N 15.542061 14.297969 13.531484 7.600151 0.000000 11 C 1.359567 1.319962 2.079049 7.939262 15.453860 12 C 1.318629 2.208333 1.347860 6.791281 14.338727 13 C 3.586534 2.423692 1.437701 4.681819 12.120938 14 C 4.251590 3.340009 2.457488 3.772803 11.363545 15 C 4.222100 3.147211 2.839454 4.670506 12.082706 16 C 4.044685 3.635998 3.388517 5.632938 12.980832 17 C 4.624795 4.180720 4.332770 6.710834 13.827947 18 C 5.346945 4.372371 4.824898 6.960285 13.816582 19 C 5.423802 3.924299 4.406792 6.211646 13.002804 20 C 4.904260 3.280049 3.450571 5.075851 12.148075 21 C 5.695980 4.540504 3.755140 2.377899 9.923787 22 C 6.697236 5.793790 4.847665 1.339193 8.896433 23 C 8.472771 7.955046 6.834059 2.308471 7.765007 24 C 8.850780 7.978803 7.006589 1.342990 6.857337 25 C 10.270940 9.277380 8.366217 2.435498 5.387823 26 C 11.274579 10.433205 9.436608 3.712153 4.831039 27 C 12.593163 11.652542 10.705872 4.854162 3.507329 28 C 12.992965 11.840702 11.018472 5.056388 2.592701 29 C 12.139438 10.841419 10.122939 4.214772 3.511020 30 C 10.768491 9.523865 8.773616 2.830730 4.833337 31 C 14.396887 13.189389 12.400319 6.454477 1.162669 32 H 2.151034 2.098175 3.120977 8.863478 16.333407 33 H 2.150005 3.233363 2.132807 6.612723 14.076260 34 H 3.875052 4.035790 3.524325 5.827738 13.201808 35 H 6.144127 5.260465 5.827974 7.895803 14.514418 36 H 6.190571 4.680216 4.162849 2.552578 9.714753 37 H 9.214401 8.867495 7.691437 3.344595 7.698000 38 H 11.123043 10.483860 9.393728 4.066501 5.632836 39 H 13.398051 12.554106 11.556608 5.818626 3.485125 40 H 12.635565 11.194660 10.586737 4.857152 3.491254 41 H 10.164325 8.785058 8.144418 2.469051 5.655079 42 H 4.210959 2.493756 2.049665 4.760629 11.960893 43 H 4.010134 3.242166 2.081622 4.622236 11.899343 11 12 13 14 15 11 C 0.000000 12 C 2.086862 0.000000 13 C 3.456304 2.514497 0.000000 14 C 4.235512 3.199826 1.547507 0.000000 15 C 3.930768 3.575291 2.536043 1.566675 0.000000 16 C 3.975053 3.649235 3.530065 2.561235 1.397325 17 C 4.337783 4.582532 4.663026 3.837272 2.403380 18 C 4.713691 5.365406 5.054535 4.368464 2.802884 19 C 4.619954 5.260483 4.380790 3.839945 2.396511 20 C 4.228732 4.449039 3.132915 2.583428 1.395499 21 C 5.584304 4.610402 2.508514 1.473492 2.442182 22 C 6.769130 5.512023 3.575863 2.564085 3.640588 23 C 8.805347 7.212795 5.636020 4.736567 5.881910 24 C 8.974038 7.620368 5.684644 4.788063 5.792129 25 C 10.329094 9.046101 7.003242 6.153164 7.063029 26 C 11.440190 10.012888 8.092860 7.285321 8.286799 27 C 12.702347 11.338397 9.334741 8.544973 9.479790 28 C 12.960242 11.780520 9.620572 8.829019 9.616791 29 C 11.996947 10.977781 8.729486 7.927252 8.591096 30 C 10.655979 9.605235 7.390700 6.554130 7.259099 31 C 14.331074 13.189748 10.994203 10.223204 10.969465 32 H 1.081204 3.130267 4.443044 5.184771 4.667981 33 H 3.147179 1.079683 2.844491 3.318544 3.995706 34 H 4.169835 3.413308 3.752072 2.778929 2.175743 35 H 5.471845 6.307296 6.126812 5.453381 3.886960 36 H 5.845495 5.215374 2.927826 2.194558 2.681536 37 H 9.652252 7.949052 6.551435 5.686696 6.846289 38 H 11.414046 9.839803 8.105613 7.326751 8.434087 39 H 13.574136 12.124634 10.201177 9.433832 10.421900 40 H 12.386548 11.522975 9.204767 8.425337 8.953913 41 H 9.946160 9.060556 6.782702 5.942354 6.503626 42 H 3.745676 3.338137 1.087967 2.179932 2.842638 43 H 4.130045 2.791902 1.092990 2.155213 3.473941 16 17 18 19 20 16 C 0.000000 17 C 1.389109 0.000000 18 C 2.433465 1.400524 0.000000 19 C 2.765759 2.374757 1.375421 0.000000 20 C 2.405436 2.750223 2.397122 1.365089 0.000000 21 C 3.575007 4.727156 5.030033 4.288447 3.005742 22 C 4.542204 5.740427 6.164216 5.526356 4.314420 23 C 6.508019 7.734836 8.336283 7.850429 6.698030 24 C 6.612486 7.738872 8.112792 7.462073 6.338368 25 C 7.918639 8.962717 9.218408 8.505181 7.449222 26 C 9.069797 10.158628 10.503703 9.843633 8.769450 27 C 10.293087 11.322623 11.578719 10.875448 9.852724 28 C 10.503989 11.427776 11.517842 10.735483 9.797637 29 C 9.535146 10.386183 10.364862 9.527773 8.640796 30 C 8.204308 9.108858 9.155496 8.338828 7.389377 31 C 11.863847 12.742103 12.771559 11.969408 11.080400 32 H 4.611578 4.673436 4.871559 4.870587 4.750886 33 H 4.000704 5.089869 6.030075 5.973972 5.070768 34 H 1.083455 2.131578 3.400957 3.847439 3.402110 35 H 3.402833 2.150304 1.089352 2.173911 3.397278 36 H 3.972180 4.908555 4.903127 3.932284 2.700191 37 H 7.368222 8.600697 9.280333 8.863484 7.727881 38 H 9.132961 10.293038 10.771118 10.187375 9.068078 39 H 11.193554 12.252223 12.566074 11.895467 10.856460 40 H 9.933089 10.681350 10.521946 9.633021 8.841355 41 H 7.504447 8.332061 8.268211 7.395000 6.494558 42 H 4.046320 4.999587 5.092587 4.171268 2.932351 43 H 4.382089 5.610010 6.100877 5.449140 4.168705 21 22 23 24 25 21 C 0.000000 22 C 1.385656 0.000000 23 C 3.804658 2.433675 0.000000 24 C 3.532802 2.225667 1.397504 0.000000 25 C 4.804943 3.603097 2.547298 1.469762 0.000000 26 C 6.019926 4.728442 3.021439 2.507148 1.401871 27 C 7.217682 5.985677 4.404469 3.776855 2.422570 28 C 7.412282 6.328875 5.211727 4.264664 2.795126 29 C 6.470301 5.545521 4.960179 3.756487 2.422485 30 C 5.105297 4.160789 3.783281 2.477241 1.402479 31 C 8.791522 7.742868 6.616350 5.694675 4.225157 32 H 6.492881 7.729576 9.826604 9.944251 11.275717 33 H 4.645005 5.301081 6.692054 7.276715 8.727149 34 H 3.892782 4.635961 6.309381 6.641141 8.012413 35 H 6.066444 7.164803 9.292662 9.037335 10.085519 36 H 1.084502 2.091694 4.468435 3.871464 4.921405 37 H 4.853379 3.497769 1.081925 2.231888 2.932525 38 H 6.198132 4.840722 2.721829 2.743087 2.165982 39 H 8.153854 6.877377 5.065341 4.655919 3.408194 40 H 6.955298 6.189933 5.905629 4.626981 3.408359 41 H 4.475192 3.768505 4.051783 2.664953 2.148543 42 H 2.695544 3.876810 6.075772 5.884749 7.076269 43 H 2.826832 3.534376 5.249595 5.440167 6.761614 26 27 28 29 30 26 C 0.000000 27 C 1.386577 0.000000 28 C 2.410972 1.401836 0.000000 29 C 2.792791 2.430218 1.402183 0.000000 30 C 2.418902 2.793020 2.410999 1.386047 0.000000 31 C 3.717336 2.450563 1.430032 2.452865 3.718531 32 H 12.422461 13.664869 13.867576 12.856282 11.532007 33 H 9.581576 10.937902 11.497370 10.803451 9.429180 34 H 9.052581 10.331069 10.679886 9.822091 8.470407 35 H 11.375786 12.407022 12.287004 11.108643 9.951168 36 H 6.241153 7.312199 7.304230 6.218616 4.922457 37 H 2.890984 4.220024 5.257971 5.289512 4.299369 38 H 1.085354 2.132963 3.388507 3.877979 3.408853 39 H 2.151133 1.085043 2.157502 3.411505 3.878021 40 H 3.877916 3.411457 2.157737 1.085157 2.150767 41 H 3.397300 3.877663 3.399172 2.149610 1.084740 42 H 8.240702 9.397018 9.541733 8.560450 7.277852 43 H 7.724632 8.988399 9.391287 8.622309 7.298206 31 32 33 34 35 31 C 0.000000 32 H 15.222190 0.000000 33 H 12.919046 4.162569 0.000000 34 H 12.067085 4.891613 3.511016 0.000000 35 H 13.499160 5.454838 6.993930 4.273862 0.000000 36 H 8.620447 6.652779 5.423900 4.526778 5.884834 37 H 6.589633 10.690897 7.323177 7.062493 10.222855 38 H 4.581457 12.432103 9.303172 8.990189 11.676792 39 H 2.669663 14.558431 11.658924 11.165945 13.401148 40 H 2.673023 13.190704 11.435781 10.319754 11.202119 41 H 4.599415 10.772625 8.994063 7.883201 9.042203 42 H 10.865899 4.588082 3.834877 4.498655 6.126884 43 H 10.769536 5.159597 2.781776 4.405118 7.179933 36 37 38 39 40 36 H 0.000000 37 H 5.548000 0.000000 38 H 6.589164 2.238657 0.000000 39 H 8.311707 4.672885 2.459949 0.000000 40 H 6.548944 6.312551 4.963060 4.304458 0.000000 41 H 4.120476 4.776789 4.301090 4.962683 2.486351 42 H 2.697461 7.052596 8.376884 10.310435 8.929266 43 H 3.400353 6.078525 7.635404 9.786714 9.186749 41 42 43 41 H 0.000000 42 H 6.578777 0.000000 43 H 6.824341 1.785194 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3404986 0.0578818 0.0550405 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2816.3924738042 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2816.3475516452 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 : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.99D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-15847.chk" B after Tr= -0.000067 0.000040 -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= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 742. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2869 222. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 240. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 3305 2645. Error on total polarization charges = 0.00602 SCF Done: E(RAPFD) = -1753.57757939 A.U. after 4 cycles NFock= 4 Conv=0.98D-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 0.000000561 0.000000039 0.000000209 2 9 -0.000000646 -0.000000530 0.000000172 3 9 -0.000000791 0.000000269 -0.000000013 4 8 0.000000164 0.000000126 -0.000000091 5 1 0.000000222 -0.000000086 0.000000020 6 7 -0.000000296 0.000000675 -0.000000378 7 7 -0.000000655 0.000000684 -0.000000294 8 7 -0.000000343 0.000000592 -0.000000342 9 7 0.000000235 -0.000000285 -0.000000062 10 7 0.000000708 -0.000000655 0.000000234 11 6 -0.000000621 0.000000708 -0.000000291 12 6 -0.000000100 0.000000649 -0.000000254 13 6 -0.000000258 0.000000518 -0.000000199 14 6 -0.000000126 0.000000416 -0.000000016 15 6 -0.000000330 -0.000000381 0.000000211 16 6 -0.000000326 -0.000000087 0.000000121 17 6 -0.000000708 -0.000000399 0.000000191 18 6 -0.000001153 -0.000000647 0.000000022 19 6 -0.000001028 0.000000836 0.000000077 20 6 -0.000000635 -0.000000298 0.000000190 21 6 -0.000000197 -0.000000028 0.000000005 22 6 0.000000194 0.000000156 0.000000060 23 6 0.000000820 -0.000000057 -0.000000161 24 6 0.000000516 -0.000000146 0.000000045 25 6 0.000000549 -0.000000282 0.000000104 26 6 0.000000912 -0.000000277 -0.000000049 27 6 0.000000902 -0.000000426 0.000000135 28 6 0.000000646 -0.000000501 0.000000138 29 6 0.000000313 -0.000000359 0.000000178 30 6 0.000000297 -0.000000443 0.000000091 31 6 0.000000600 -0.000000506 0.000000394 32 1 -0.000000862 0.000000747 -0.000000352 33 1 0.000000162 0.000000613 -0.000000291 34 1 -0.000000160 -0.000000159 0.000000080 35 1 -0.000001259 -0.000000385 0.000000241 36 1 -0.000000327 0.000000036 -0.000000066 37 1 0.000001084 -0.000000075 -0.000000039 38 1 0.000001082 -0.000000180 0.000000072 39 1 0.000001162 -0.000000405 0.000000145 40 1 0.000000067 -0.000000472 0.000000251 41 1 0.000000013 -0.000000304 0.000000185 42 1 -0.000000412 0.000000612 -0.000000311 43 1 0.000000028 0.000000697 -0.000000360 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001259 RMS 0.000000461 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000585 RMS 0.000000081 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 31 DE= 1.96D-11 DEPred=-7.61D-12 R=-2.57D+00 Trust test=-2.57D+00 RLast= 1.52D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 -1 1 0 1 -1 0 0 Eigenvalues --- 0.00082 0.00262 0.00535 0.00594 0.00972 Eigenvalues --- 0.01200 0.01350 0.01504 0.01575 0.01795 Eigenvalues --- 0.01828 0.01837 0.01943 0.02021 0.02053 Eigenvalues --- 0.02062 0.02123 0.02129 0.02161 0.02164 Eigenvalues --- 0.02169 0.02170 0.02195 0.02201 0.02207 Eigenvalues --- 0.02218 0.02318 0.02399 0.02450 0.02480 Eigenvalues --- 0.02582 0.03465 0.04636 0.05339 0.05503 Eigenvalues --- 0.05753 0.06191 0.06459 0.07290 0.07476 Eigenvalues --- 0.08216 0.08270 0.09320 0.12638 0.14094 Eigenvalues --- 0.15479 0.15744 0.15880 0.15903 0.15976 Eigenvalues --- 0.15997 0.16006 0.16021 0.16032 0.16163 Eigenvalues --- 0.16301 0.16432 0.19529 0.21670 0.22062 Eigenvalues --- 0.22918 0.23104 0.23283 0.23573 0.23662 Eigenvalues --- 0.23984 0.24518 0.24769 0.24944 0.24950 Eigenvalues --- 0.25012 0.25077 0.25876 0.26110 0.26276 Eigenvalues --- 0.27374 0.29931 0.32888 0.34203 0.34446 Eigenvalues --- 0.34565 0.34902 0.35077 0.35274 0.35301 Eigenvalues --- 0.35323 0.35398 0.35462 0.35550 0.35766 Eigenvalues --- 0.35965 0.36157 0.36747 0.37808 0.39926 Eigenvalues --- 0.40772 0.41265 0.41503 0.42269 0.42354 Eigenvalues --- 0.42929 0.43915 0.44736 0.45047 0.45470 Eigenvalues --- 0.46033 0.46274 0.46562 0.47332 0.48915 Eigenvalues --- 0.49117 0.51104 0.51705 0.52303 0.53506 Eigenvalues --- 0.53981 0.54395 0.54920 0.56197 0.57223 Eigenvalues --- 0.60720 0.68083 1.26230 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-5.14764694D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.33167 0.66833 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003420 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36467 -0.00000 -0.00000 -0.00000 -0.00000 3.36467 R2 3.20294 -0.00000 -0.00000 -0.00000 -0.00000 3.20294 R3 2.54163 0.00000 0.00000 0.00000 0.00000 2.54163 R4 2.57978 0.00000 -0.00000 0.00000 0.00000 2.57978 R5 1.82667 -0.00000 -0.00000 -0.00000 -0.00000 1.82667 R6 2.66967 0.00000 0.00000 -0.00000 0.00000 2.66967 R7 2.56921 0.00000 -0.00000 0.00000 -0.00000 2.56921 R8 2.49185 0.00000 0.00000 0.00000 0.00000 2.49185 R9 2.55390 0.00000 -0.00000 -0.00000 -0.00000 2.55390 R10 2.49437 0.00000 0.00000 0.00000 0.00000 2.49437 R11 2.54709 -0.00000 -0.00000 -0.00000 -0.00000 2.54709 R12 2.71686 0.00000 0.00000 0.00000 0.00000 2.71686 R13 2.53071 -0.00000 -0.00000 -0.00000 -0.00000 2.53071 R14 2.53788 -0.00000 0.00000 -0.00000 0.00000 2.53788 R15 2.19713 -0.00000 0.00000 -0.00000 -0.00000 2.19713 R16 2.04318 0.00000 0.00000 0.00000 0.00000 2.04318 R17 2.04030 0.00000 0.00000 -0.00000 0.00000 2.04030 R18 2.92436 -0.00000 -0.00000 -0.00000 -0.00000 2.92436 R19 2.05596 -0.00000 0.00000 -0.00000 0.00000 2.05596 R20 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R21 2.96059 -0.00000 0.00000 -0.00000 -0.00000 2.96059 R22 2.78450 -0.00000 -0.00000 -0.00000 -0.00000 2.78450 R23 2.64056 -0.00000 0.00000 0.00000 0.00000 2.64056 R24 2.63711 0.00000 0.00000 0.00000 0.00000 2.63711 R25 2.62504 0.00000 -0.00000 0.00000 -0.00000 2.62504 R26 2.04743 0.00000 0.00000 0.00000 0.00000 2.04743 R27 2.64661 0.00000 0.00000 0.00000 0.00000 2.64661 R28 2.59917 0.00000 -0.00000 0.00000 0.00000 2.59917 R29 2.05858 0.00000 -0.00000 0.00000 0.00000 2.05858 R30 2.57964 0.00000 0.00000 0.00000 0.00000 2.57964 R31 2.61851 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.08074 D59 3.13975 -0.00000 -0.00000 -0.00000 -0.00000 3.13975 D60 -0.06131 -0.00000 -0.00000 0.00000 -0.00000 -0.06131 D61 0.07375 -0.00000 -0.00000 -0.00000 -0.00000 0.07375 D62 -3.12731 -0.00000 -0.00000 -0.00000 -0.00000 -3.12731 D63 -3.10652 0.00000 0.00000 0.00000 0.00000 -3.10652 D64 0.09826 0.00000 0.00000 0.00000 0.00000 0.09826 D65 0.09526 0.00000 0.00000 0.00000 0.00000 0.09526 D66 -2.98315 0.00000 0.00000 0.00000 0.00000 -2.98314 D67 -0.04112 0.00000 -0.00000 0.00000 -0.00000 -0.04112 D68 3.03426 0.00000 -0.00000 0.00000 -0.00000 3.03426 D69 3.03389 0.00000 -0.00000 0.00000 -0.00000 3.03389 D70 -0.04630 -0.00000 -0.00000 -0.00000 -0.00000 -0.04630 D71 0.07531 -0.00000 -0.00000 -0.00000 -0.00000 0.07531 D72 -3.12499 -0.00000 0.00000 -0.00000 0.00000 -3.12499 D73 -3.07262 -0.00000 -0.00000 -0.00000 -0.00000 -3.07262 D74 0.01026 -0.00000 0.00000 -0.00000 -0.00000 0.01026 D75 0.00932 0.00000 -0.00000 0.00000 -0.00000 0.00932 D76 3.13315 0.00000 0.00000 0.00000 0.00000 3.13315 D77 -3.11081 -0.00000 -0.00001 -0.00000 -0.00001 -3.11081 D78 0.01302 -0.00000 -0.00000 -0.00000 -0.00000 0.01301 D79 -2.96992 -0.00000 -0.00005 0.00000 -0.00005 -2.96997 D80 0.16973 -0.00000 -0.00005 0.00000 -0.00005 0.16968 D81 0.19029 -0.00000 -0.00005 0.00000 -0.00005 0.19023 D82 -2.95326 -0.00000 -0.00005 0.00000 -0.00005 -2.95331 D83 -3.13669 0.00000 -0.00000 -0.00000 -0.00000 -3.13669 D84 0.01976 -0.00000 -0.00001 -0.00000 -0.00001 0.01976 D85 0.00685 0.00000 -0.00000 0.00000 -0.00000 0.00685 D86 -3.11988 -0.00000 -0.00001 0.00000 -0.00001 -3.11989 D87 3.13706 0.00000 0.00000 0.00000 0.00000 3.13706 D88 -0.00283 -0.00000 0.00000 0.00000 0.00000 -0.00283 D89 -0.00644 0.00000 0.00000 0.00000 0.00000 -0.00643 D90 3.13686 -0.00000 0.00000 -0.00000 0.00000 3.13686 D91 -0.00241 -0.00000 -0.00000 -0.00000 -0.00000 -0.00241 D92 -3.13883 -0.00000 -0.00000 0.00000 -0.00000 -3.13883 D93 3.12459 0.00000 0.00000 -0.00000 0.00000 3.12459 D94 -0.01183 0.00000 0.00000 0.00000 0.00000 -0.01183 D95 -0.00253 0.00000 0.00000 0.00000 0.00000 -0.00253 D96 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D97 3.13393 0.00000 0.00000 -0.00000 0.00000 3.13393 D98 -0.00522 0.00000 0.00000 -0.00000 0.00000 -0.00522 D99 0.00293 0.00000 -0.00000 0.00000 -0.00000 0.00293 D100 -3.14033 0.00000 -0.00000 -0.00000 -0.00000 -3.14033 D101 -3.14111 0.00000 -0.00000 -0.00000 -0.00000 -3.14111 D102 -0.00118 0.00000 0.00000 -0.00000 0.00000 -0.00118 D103 0.00159 -0.00000 -0.00000 -0.00000 -0.00000 0.00159 D104 3.14145 0.00000 0.00000 -0.00000 0.00000 3.14145 D105 -3.13832 -0.00000 -0.00000 0.00000 -0.00000 -3.13832 D106 0.00154 0.00000 -0.00000 0.00000 -0.00000 0.00154 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000209 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-1.748168D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.188518 5.322370 7.766489 2 9 0 -0.089095 7.408605 1.300860 3 9 0 3.018627 10.138005 4.854867 4 8 0 2.704163 5.902175 5.079544 5 1 0 1.751893 5.740691 5.041007 6 7 0 4.800921 6.207051 1.524092 7 7 0 4.796717 8.213442 2.572741 8 7 0 4.682203 7.206988 3.467389 9 7 0 1.888454 7.704209 8.784716 10 7 0 -0.105492 9.175426 15.969560 11 6 0 4.868267 7.561492 1.427254 12 6 0 4.674096 6.022835 2.823617 13 6 0 4.422042 7.484894 4.853776 14 6 0 2.921156 7.294577 5.179197 15 6 0 2.066611 8.088745 4.133483 16 6 0 1.309886 7.388279 3.190491 17 6 0 0.633998 8.094797 2.203762 18 6 0 0.635206 9.495056 2.176564 19 6 0 1.423539 10.150011 3.093815 20 6 0 2.147781 9.478477 4.036143 21 6 0 2.567357 7.821902 6.508833 22 6 0 2.206559 7.097837 7.633821 23 6 0 1.755198 5.482478 9.397243 24 6 0 1.645908 6.824815 9.770343 25 6 0 1.277095 7.307652 11.108643 26 6 0 1.214271 6.443083 12.210376 27 6 0 0.858339 6.919471 13.462959 28 6 0 0.561248 8.279266 13.629805 29 6 0 0.626708 9.153904 12.535804 30 6 0 0.983113 8.667205 11.287915 31 6 0 0.193672 8.774249 14.920105 32 1 0 4.980571 8.082827 0.486722 33 1 0 4.574495 5.080634 3.341354 34 1 0 1.289098 6.305476 3.159169 35 1 0 -0.025417 10.009004 1.479339 36 1 0 2.580470 8.898651 6.637607 37 1 0 1.581229 4.606563 10.008036 38 1 0 1.456803 5.390833 12.101109 39 1 0 0.812861 6.248919 14.314786 40 1 0 0.396680 10.205646 12.671784 41 1 0 1.037366 9.333198 10.433416 42 1 0 4.724833 8.511755 5.047546 43 1 0 4.997053 6.802509 5.484917 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165491 0.000000 3 F 5.688319 5.453304 0.000000 4 O 2.796737 4.934580 4.253425 0.000000 5 H 2.791753 4.489975 4.579917 0.966634 0.000000 6 N 6.824575 5.040419 5.451883 4.138911 4.677901 7 N 6.491227 5.112397 3.474715 4.000600 4.634414 8 N 5.315309 5.244024 3.644646 2.866046 3.634971 9 N 2.607678 7.746366 4.758610 4.200120 4.229588 10 N 9.348738 14.774732 11.585469 11.713274 11.605195 11 C 7.237446 4.961329 4.669916 4.558059 5.107476 12 C 5.576804 5.189137 4.878645 2.997400 3.679089 13 C 4.260169 5.742769 3.001428 2.346717 3.194839 14 C 3.334732 4.910816 2.863525 1.412728 1.949573 15 C 4.567978 3.624005 2.371961 2.466291 2.536928 16 C 5.097032 2.351227 3.640184 2.778675 2.516809 17 C 6.406778 1.344974 4.109685 4.166929 3.852462 18 C 7.146422 2.375868 3.642442 5.061291 4.852554 19 C 6.762041 3.608054 2.376080 4.860785 4.831302 20 C 5.584833 4.095089 1.365159 3.766720 3.890697 21 C 2.823628 5.860934 2.881594 2.397277 2.674123 22 C 1.780509 6.743368 4.198174 2.863835 2.961630 23 C 1.694922 8.524248 6.625962 4.440631 4.363883 24 C 2.562654 8.665055 6.084693 4.896403 4.853161 25 C 3.992747 9.902993 7.081917 6.353103 6.284664 26 C 4.685433 11.029440 8.426842 7.304870 7.223728 27 C 6.063817 12.208748 9.440607 8.644281 8.550861 28 C 6.765332 12.376748 9.300171 9.129601 9.034902 29 C 6.313974 11.392208 8.104723 8.395557 8.311922 30 C 5.004135 10.122992 6.905844 7.010797 6.941136 31 C 8.189573 13.690463 10.542733 10.554052 10.451177 32 H 8.271075 5.178698 5.210918 5.570573 6.054046 33 H 5.033204 5.597512 5.503494 2.682233 3.360294 34 H 4.796129 2.563127 4.533756 2.419278 2.018534 35 H 8.148270 2.607294 4.547201 6.105582 5.836335 36 H 3.770648 6.150422 2.214982 3.379605 3.634334 37 H 2.430167 9.298191 7.695332 5.218202 5.097720 38 H 4.396479 11.095341 8.802441 7.149808 7.074922 39 H 6.755081 13.096590 10.463292 9.433290 9.335044 40 H 7.149755 11.719954 8.245204 9.026985 8.944338 41 H 4.952211 9.400880 5.974389 6.573741 6.518798 42 H 4.898747 6.199073 2.364943 3.300612 4.064137 43 H 3.909508 6.613818 3.928952 2.496452 3.443193 6 7 8 9 10 6 N 0.000000 7 N 2.263910 0.000000 8 N 2.188691 1.351466 0.000000 9 N 7.964961 6.877932 6.027124 0.000000 10 N 15.542062 14.297966 13.531484 7.600150 0.000000 11 C 1.359567 1.319962 2.079049 7.939263 15.453858 12 C 1.318630 2.208333 1.347860 6.791283 14.338728 13 C 3.586534 2.423692 1.437701 4.681822 12.120937 14 C 4.251590 3.340008 2.457487 3.772803 11.363544 15 C 4.222102 3.147212 2.839454 4.670501 12.082700 16 C 4.044689 3.636000 3.388519 5.632931 12.980825 17 C 4.624801 4.180723 4.332773 6.710825 13.827935 18 C 5.346951 4.372375 4.824901 6.960276 13.816567 19 C 5.423806 3.924302 4.406794 6.211638 13.002791 20 C 4.904262 3.280049 3.450571 5.075847 12.148066 21 C 5.695981 4.540504 3.755140 2.377899 9.923785 22 C 6.697238 5.793792 4.847667 1.339193 8.896432 23 C 8.472776 7.955051 6.834066 2.308471 7.765011 24 C 8.850784 7.978806 7.006594 1.342990 6.857337 25 C 10.270944 9.277382 8.366221 2.435498 5.387824 26 C 11.274592 10.433221 9.436626 3.712156 4.831039 27 C 12.593174 11.652555 10.705887 4.854164 3.507329 28 C 12.992967 11.840701 11.018473 5.056387 2.592701 29 C 12.139431 10.841405 10.122927 4.214768 3.511020 30 C 10.768484 9.523851 8.773604 2.830725 4.833337 31 C 14.396889 13.189387 12.400319 6.454476 1.162669 32 H 2.151034 2.098175 3.120977 8.863478 16.333404 33 H 2.150006 3.233363 2.132807 6.612727 14.076263 34 H 3.875057 4.035793 3.524328 5.827733 13.201804 35 H 6.144135 5.260470 5.827978 7.895791 14.514399 36 H 6.190569 4.680213 4.162846 2.552578 9.714749 37 H 9.214407 8.867500 7.691444 3.344595 7.698007 38 H 11.123067 10.483890 9.393760 4.066509 5.632835 39 H 13.398068 12.554126 11.556631 5.818629 3.485125 40 H 12.635551 11.194636 10.586716 4.857147 3.491254 41 H 10.164310 8.785032 8.144393 2.469041 5.655078 42 H 4.210958 2.493756 2.049665 4.760632 11.960891 43 H 4.010134 3.242166 2.081622 4.622242 11.899346 11 12 13 14 15 11 C 0.000000 12 C 2.086862 0.000000 13 C 3.456304 2.514497 0.000000 14 C 4.235512 3.199826 1.547507 0.000000 15 C 3.930769 3.575292 2.536043 1.566675 0.000000 16 C 3.975057 3.649239 3.530066 2.561235 1.397325 17 C 4.337789 4.582536 4.663028 3.837272 2.403380 18 C 4.713697 5.365411 5.054537 4.368464 2.802884 19 C 4.619958 5.260486 4.380791 3.839945 2.396512 20 C 4.228733 4.449039 3.132915 2.583428 1.395500 21 C 5.584304 4.610403 2.508514 1.473492 2.442180 22 C 6.769131 5.512026 3.575867 2.564085 3.640584 23 C 8.805352 7.212802 5.636029 4.736567 5.881903 24 C 8.974041 7.620374 5.684650 4.788063 5.792124 25 C 10.329097 9.046106 7.003247 6.153164 7.063023 26 C 11.440203 10.012904 8.092881 7.285326 8.286790 27 C 12.702358 11.338411 9.334758 8.544977 9.479781 28 C 12.960242 11.780523 9.620574 8.829018 9.616785 29 C 11.996936 10.977774 8.729473 7.927247 8.591093 30 C 10.655968 9.605228 7.390686 6.554125 7.259097 31 C 14.331072 13.189750 10.994204 10.223203 10.969459 32 H 1.081204 3.130267 4.443044 5.184771 4.667983 33 H 3.147179 1.079683 2.844491 3.318544 3.995707 34 H 4.169839 3.413312 3.752074 2.778930 2.175743 35 H 5.471853 6.307302 6.126814 5.453381 3.886960 36 H 5.845493 5.215373 2.927823 2.194557 2.681537 37 H 9.652256 7.949059 6.551443 5.686696 6.846281 38 H 11.414071 9.839831 8.105650 7.326761 8.434078 39 H 13.574154 12.124654 10.201203 9.433838 10.421890 40 H 12.386529 11.522960 9.204742 8.425329 8.953912 41 H 9.946140 9.060538 6.782672 5.942344 6.503627 42 H 3.745675 3.338136 1.087967 2.179932 2.842639 43 H 4.130045 2.791901 1.092990 2.155213 3.473941 16 17 18 19 20 16 C 0.000000 17 C 1.389109 0.000000 18 C 2.433465 1.400524 0.000000 19 C 2.765759 2.374757 1.375421 0.000000 20 C 2.405436 2.750223 2.397121 1.365089 0.000000 21 C 3.575005 4.727154 5.030031 4.288445 3.005741 22 C 4.542198 5.740419 6.164208 5.526350 4.314416 23 C 6.508007 7.734821 8.336268 7.850418 6.698023 24 C 6.612477 7.738860 8.112778 7.462064 6.338362 25 C 7.918630 8.962704 9.218394 8.505170 7.449216 26 C 9.069778 10.158602 10.503677 9.843617 8.769443 27 C 10.293069 11.322598 11.578693 10.875430 9.852716 28 C 10.503981 11.427764 11.517827 10.735471 9.797629 29 C 9.535148 10.386185 10.364859 9.527766 8.640789 30 C 8.204311 9.108862 9.155495 8.338823 7.389371 31 C 11.863840 12.742092 12.771544 11.969395 11.080392 32 H 4.611582 4.673442 4.871566 4.870591 4.750887 33 H 4.000706 5.089873 6.030079 5.973975 5.070768 34 H 1.083455 2.131578 3.400956 3.847440 3.402110 35 H 3.402833 2.150304 1.089352 2.173911 3.397278 36 H 3.972180 4.908555 4.903127 3.932283 2.700191 37 H 7.368209 8.600681 9.280317 8.863472 7.727874 38 H 9.132935 10.293002 10.771084 10.187356 9.068073 39 H 11.193530 12.252190 12.566041 11.895446 10.856452 40 H 9.933098 10.681361 10.521952 9.633017 8.841347 41 H 7.504461 8.332079 8.268224 7.395002 6.494553 42 H 4.046321 4.999589 5.092589 4.171270 2.932352 43 H 4.382090 5.610012 6.100878 5.449141 4.168705 21 22 23 24 25 21 C 0.000000 22 C 1.385656 0.000000 23 C 3.804657 2.433674 0.000000 24 C 3.532802 2.225667 1.397504 0.000000 25 C 4.804943 3.603097 2.547299 1.469763 0.000000 26 C 6.019931 4.728445 3.021437 2.507148 1.401871 27 C 7.217686 5.985679 4.404469 3.776856 2.422570 28 C 7.412280 6.328874 5.211730 4.264665 2.795126 29 C 6.470295 5.545518 4.960184 3.756487 2.422485 30 C 5.105290 4.160786 3.783285 2.477241 1.402479 31 C 8.791520 7.742868 6.616353 5.694676 4.225157 32 H 6.492881 7.729578 9.826608 9.944254 11.275718 33 H 4.645005 5.301085 6.692063 7.276722 8.727155 34 H 3.892781 4.635956 6.309370 6.641133 8.012405 35 H 6.066441 7.164793 9.292644 9.037318 10.085501 36 H 1.084502 2.091694 4.468434 3.871464 4.921405 37 H 4.853378 3.497769 1.081925 2.231889 2.932527 38 H 6.198143 4.840729 2.721825 2.743089 2.165983 39 H 8.153860 6.877380 5.065339 4.655920 3.408194 40 H 6.955289 6.189928 5.905634 4.626981 3.408359 41 H 4.475180 3.768499 4.051788 2.664953 2.148543 42 H 2.695545 3.876814 6.075781 5.884756 7.076274 43 H 2.826833 3.534383 5.249609 5.440178 6.761623 26 27 28 29 30 26 C 0.000000 27 C 1.386577 0.000000 28 C 2.410972 1.401836 0.000000 29 C 2.792791 2.430218 1.402183 0.000000 30 C 2.418901 2.793020 2.410999 1.386047 0.000000 31 C 3.717336 2.450563 1.430032 2.452865 3.718531 32 H 12.422473 13.664879 13.867575 12.856271 11.531996 33 H 9.581593 10.937916 11.497375 10.803446 9.429175 34 H 9.052563 10.331052 10.679881 9.822097 8.470414 35 H 11.375754 12.406989 12.286985 11.108640 9.951167 36 H 6.241159 7.312203 7.304227 6.218606 4.922447 37 H 2.890980 4.220024 5.257977 5.289521 4.299377 38 H 1.085354 2.132962 3.388507 3.877979 3.408853 39 H 2.151133 1.085043 2.157502 3.411505 3.878020 40 H 3.877916 3.411457 2.157737 1.085157 2.150767 41 H 3.397300 3.877662 3.399172 2.149610 1.084740 42 H 8.240727 9.397038 9.541733 8.560432 7.277833 43 H 7.724663 8.988425 9.391293 8.622295 7.298191 31 32 33 34 35 31 C 0.000000 32 H 15.222188 0.000000 33 H 12.919050 4.162569 0.000000 34 H 12.067080 4.891617 3.511020 0.000000 35 H 13.499141 5.454848 6.993934 4.273862 0.000000 36 H 8.620444 6.652777 5.423898 4.526779 5.884833 37 H 6.589639 10.690901 7.323185 7.062481 10.222835 38 H 4.581457 12.432126 9.303200 8.990161 11.676750 39 H 2.669663 14.558447 11.658945 11.165922 13.401106 40 H 2.673023 13.190684 11.435769 10.319767 11.202128 41 H 4.599415 10.772605 8.994049 7.883219 9.042218 42 H 10.865898 4.588082 3.834877 4.498656 6.126886 43 H 10.769540 5.159597 2.781775 4.405119 7.179935 36 37 38 39 40 36 H 0.000000 37 H 5.548000 0.000000 38 H 6.589178 2.238641 0.000000 39 H 8.311715 4.672881 2.459947 0.000000 40 H 6.548929 6.312563 4.963060 4.304458 0.000000 41 H 4.120457 4.776800 4.301090 4.962683 2.486350 42 H 2.697458 7.052605 8.376928 10.310465 8.929232 43 H 3.400350 6.078539 7.635456 9.786752 9.186720 41 42 43 41 H 0.000000 42 H 6.578737 0.000000 43 H 6.824306 1.785194 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3404981 0.0578818 0.0550406 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2816.3925870576 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2816.3476649326 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 : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.99D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-15847.chk" B after Tr= 0.000044 -0.000027 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= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 3189. Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 1919 1792. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 3189. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 2461 1717. Error on total polarization charges = 0.00602 SCF Done: E(RAPFD) = -1753.57757939 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 0.000000641 -0.000000026 -0.000000084 2 9 -0.000000587 -0.000000427 0.000000291 3 9 -0.000000898 0.000000174 -0.000000137 4 8 0.000000200 0.000000108 -0.000000092 5 1 0.000000203 -0.000000061 0.000000031 6 7 -0.000000313 0.000000667 -0.000000313 7 7 -0.000000652 0.000000681 -0.000000331 8 7 -0.000000298 0.000000612 -0.000000282 9 7 0.000000186 -0.000000071 0.000000027 10 7 0.000000678 -0.000000636 0.000000300 11 6 -0.000000629 0.000000740 -0.000000304 12 6 -0.000000119 0.000000622 -0.000000320 13 6 -0.000000211 0.000000542 -0.000000283 14 6 -0.000000126 0.000000204 -0.000000082 15 6 -0.000000453 0.000000095 -0.000000005 16 6 -0.000000416 -0.000000139 0.000000060 17 6 -0.000000677 -0.000000293 0.000000169 18 6 -0.000000941 -0.000000240 0.000000264 19 6 -0.000001033 -0.000000350 0.000000138 20 6 -0.000000770 0.000000163 0.000000017 21 6 -0.000000097 0.000000096 -0.000000083 22 6 0.000000202 0.000000021 -0.000000014 23 6 0.000000777 -0.000000115 0.000000051 24 6 0.000000503 -0.000000171 0.000000114 25 6 0.000000559 -0.000000252 0.000000077 26 6 0.000000884 -0.000000282 0.000000125 27 6 0.000000923 -0.000000362 0.000000154 28 6 0.000000626 -0.000000457 0.000000180 29 6 0.000000280 -0.000000442 0.000000205 30 6 0.000000243 -0.000000320 0.000000175 31 6 0.000000665 -0.000000569 0.000000217 32 1 -0.000000863 0.000000732 -0.000000321 33 1 0.000000171 0.000000604 -0.000000306 34 1 -0.000000136 -0.000000173 0.000000089 35 1 -0.000001189 -0.000000455 0.000000294 36 1 -0.000000337 0.000000123 -0.000000033 37 1 0.000001048 -0.000000213 0.000000056 38 1 0.000001130 -0.000000247 0.000000055 39 1 0.000001184 -0.000000406 0.000000140 40 1 0.000000054 -0.000000489 0.000000235 41 1 -0.000000003 -0.000000301 0.000000141 42 1 -0.000000429 0.000000633 -0.000000282 43 1 0.000000018 0.000000676 -0.000000332 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001189 RMS 0.000000446 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000165 RMS 0.000000024 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 32 DE= -4.09D-12 DEPred=-1.75D-11 R= 2.34D-01 Trust test= 2.34D-01 RLast= 1.02D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 -1 1 0 1 -1 0 0 Eigenvalues --- 0.00055 0.00239 0.00560 0.00620 0.00986 Eigenvalues --- 0.01245 0.01353 0.01501 0.01576 0.01795 Eigenvalues --- 0.01827 0.01832 0.01973 0.02023 0.02053 Eigenvalues --- 0.02063 0.02123 0.02128 0.02153 0.02166 Eigenvalues --- 0.02168 0.02170 0.02195 0.02201 0.02206 Eigenvalues --- 0.02218 0.02318 0.02400 0.02450 0.02479 Eigenvalues --- 0.02579 0.03500 0.04642 0.05344 0.05508 Eigenvalues --- 0.05764 0.06198 0.06460 0.07312 0.07517 Eigenvalues --- 0.08216 0.08278 0.09332 0.12656 0.14068 Eigenvalues --- 0.15482 0.15748 0.15894 0.15921 0.15974 Eigenvalues --- 0.15996 0.16006 0.16018 0.16036 0.16168 Eigenvalues --- 0.16284 0.16435 0.19638 0.21738 0.22063 Eigenvalues --- 0.22945 0.23124 0.23360 0.23554 0.23667 Eigenvalues --- 0.23988 0.24521 0.24792 0.24945 0.24953 Eigenvalues --- 0.25024 0.25082 0.25875 0.26113 0.26356 Eigenvalues --- 0.27402 0.30004 0.32838 0.34158 0.34444 Eigenvalues --- 0.34619 0.34904 0.35075 0.35271 0.35302 Eigenvalues --- 0.35324 0.35400 0.35469 0.35557 0.35780 Eigenvalues --- 0.35968 0.36174 0.36756 0.37981 0.40040 Eigenvalues --- 0.40767 0.41278 0.41504 0.42248 0.42353 Eigenvalues --- 0.42967 0.43944 0.44746 0.45100 0.45476 Eigenvalues --- 0.45999 0.46260 0.46570 0.47295 0.48799 Eigenvalues --- 0.49251 0.51042 0.51719 0.52301 0.53452 Eigenvalues --- 0.53909 0.54405 0.55004 0.56215 0.57350 Eigenvalues --- 0.60731 0.68128 1.26235 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-7.13091198D-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: 0.66520 0.33480 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001151 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36467 0.00000 0.00000 -0.00000 0.00000 3.36467 R2 3.20294 0.00000 0.00000 -0.00000 0.00000 3.20294 R3 2.54163 -0.00000 -0.00000 0.00000 0.00000 2.54163 R4 2.57978 -0.00000 -0.00000 -0.00000 -0.00000 2.57978 R5 1.82667 0.00000 0.00000 -0.00000 0.00000 1.82667 R6 2.66967 0.00000 -0.00000 0.00000 0.00000 2.66967 R7 2.56921 0.00000 0.00000 0.00000 0.00000 2.56921 R8 2.49185 -0.00000 -0.00000 0.00000 -0.00000 2.49185 R9 2.55390 0.00000 0.00000 0.00000 0.00000 2.55390 R10 2.49437 -0.00000 -0.00000 -0.00000 -0.00000 2.49437 R11 2.54709 0.00000 0.00000 -0.00000 0.00000 2.54709 R12 2.71686 -0.00000 -0.00000 0.00000 -0.00000 2.71686 R13 2.53071 0.00000 0.00000 -0.00000 0.00000 2.53071 R14 2.53788 0.00000 -0.00000 -0.00000 -0.00000 2.53788 R15 2.19713 0.00000 0.00000 -0.00000 -0.00000 2.19713 R16 2.04318 -0.00000 -0.00000 0.00000 0.00000 2.04318 R17 2.04030 0.00000 -0.00000 0.00000 -0.00000 2.04030 R18 2.92436 0.00000 0.00000 -0.00000 0.00000 2.92436 R19 2.05596 0.00000 -0.00000 0.00000 0.00000 2.05596 R20 2.06545 0.00000 0.00000 -0.00000 -0.00000 2.06545 R21 2.96059 0.00000 0.00000 -0.00000 -0.00000 2.96059 R22 2.78450 0.00000 0.00000 -0.00000 0.00000 2.78450 R23 2.64056 0.00000 -0.00000 0.00000 0.00000 2.64056 R24 2.63711 -0.00000 -0.00000 0.00000 0.00000 2.63711 R25 2.62504 -0.00000 0.00000 -0.00000 0.00000 2.62504 R26 2.04743 0.00000 -0.00000 0.00000 0.00000 2.04743 R27 2.64661 -0.00000 -0.00000 0.00000 -0.00000 2.64661 R28 2.59917 -0.00000 -0.00000 0.00000 0.00000 2.59917 R29 2.05858 -0.00000 -0.00000 0.00000 0.00000 2.05858 R30 2.57964 -0.00000 -0.00000 0.00000 0.00000 2.57964 R31 2.61851 0.00000 0.00000 -0.00000 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0.00000 -0.00000 2.10456 A60 2.07305 0.00000 0.00000 -0.00000 0.00000 2.07305 A61 2.08885 0.00000 -0.00000 -0.00000 -0.00000 2.08885 A62 2.10323 -0.00000 0.00000 0.00000 0.00000 2.10323 A63 2.09110 0.00000 0.00000 0.00000 0.00000 2.09110 A64 2.09706 0.00000 0.00000 0.00000 0.00000 2.09706 A65 2.09165 -0.00000 -0.00000 -0.00000 -0.00000 2.09165 A66 2.09447 -0.00000 -0.00000 -0.00000 -0.00000 2.09447 A67 2.08911 0.00000 -0.00000 -0.00000 -0.00000 2.08911 A68 2.09082 -0.00000 -0.00000 0.00000 -0.00000 2.09082 A69 2.10326 -0.00000 0.00000 0.00000 0.00000 2.10326 A70 2.10526 0.00000 -0.00000 0.00000 -0.00000 2.10526 A71 2.07601 -0.00000 0.00000 0.00000 0.00000 2.07601 A72 2.10191 0.00000 0.00000 -0.00000 0.00000 2.10191 A73 3.14049 -0.00000 -0.00000 0.00000 -0.00000 3.14049 A74 3.14111 -0.00000 -0.00000 0.00000 -0.00000 3.14111 D1 -0.00590 -0.00000 -0.00000 -0.00000 -0.00000 -0.00590 D2 3.08148 -0.00000 -0.00000 -0.00000 -0.00000 3.08147 D3 -0.00180 0.00000 0.00000 0.00000 0.00000 -0.00180 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0.00000 -0.00000 -3.11705 D41 1.92375 -0.00000 -0.00000 0.00000 -0.00000 1.92375 D42 -1.10445 0.00000 -0.00000 0.00000 -0.00000 -1.10445 D43 -2.23815 0.00000 -0.00000 0.00000 -0.00000 -2.23816 D44 1.01684 0.00000 -0.00000 0.00000 -0.00000 1.01684 D45 0.12701 0.00000 0.00000 0.00000 0.00000 0.12702 D46 -3.00812 0.00000 0.00000 -0.00000 0.00000 -3.00812 D47 -1.92854 0.00000 0.00000 0.00000 0.00000 -1.92854 D48 1.21951 0.00000 0.00000 -0.00000 0.00000 1.21952 D49 2.26910 0.00000 0.00000 0.00000 0.00000 2.26911 D50 -0.86603 0.00000 0.00000 -0.00000 0.00000 -0.86602 D51 -3.05815 0.00000 0.00000 -0.00000 0.00000 -3.05815 D52 0.00511 0.00000 0.00000 -0.00000 0.00000 0.00511 D53 -0.02724 0.00000 0.00000 -0.00000 0.00000 -0.02724 D54 3.03602 -0.00000 0.00000 0.00000 0.00000 3.03602 D55 0.02780 0.00000 -0.00000 0.00000 -0.00000 0.02780 D56 3.10953 -0.00000 -0.00000 0.00000 -0.00000 3.10953 D57 -3.00098 0.00000 -0.00000 0.00000 -0.00000 -3.00098 D58 0.08074 -0.00000 -0.00000 0.00000 -0.00000 0.08074 D59 3.13975 -0.00000 0.00000 -0.00000 0.00000 3.13975 D60 -0.06131 0.00000 0.00000 -0.00000 0.00000 -0.06131 D61 0.07375 0.00000 0.00000 -0.00000 -0.00000 0.07375 D62 -3.12731 0.00000 0.00000 -0.00000 0.00000 -3.12731 D63 -3.10652 0.00000 -0.00000 0.00000 -0.00000 -3.10652 D64 0.09826 0.00000 -0.00000 0.00000 -0.00000 0.09826 D65 0.09526 -0.00000 -0.00000 0.00000 -0.00000 0.09526 D66 -2.98314 -0.00000 -0.00000 0.00000 -0.00000 -2.98315 D67 -0.04112 -0.00000 0.00000 -0.00000 0.00000 -0.04112 D68 3.03426 -0.00000 0.00000 -0.00000 0.00000 3.03426 D69 3.03389 -0.00000 0.00000 0.00000 0.00000 3.03389 D70 -0.04630 0.00000 0.00000 -0.00000 0.00000 -0.04630 D71 0.07531 0.00000 0.00000 -0.00000 0.00000 0.07531 D72 -3.12499 0.00000 -0.00000 -0.00000 -0.00000 -3.12499 D73 -3.07262 0.00000 0.00000 0.00000 0.00000 -3.07262 D74 0.01026 0.00000 0.00000 -0.00000 -0.00000 0.01026 D75 0.00932 -0.00000 0.00000 0.00000 0.00000 0.00932 D76 3.13315 -0.00000 -0.00000 -0.00000 -0.00000 3.13315 D77 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-0.00000 0.00000 -0.00000 -0.00253 D96 3.14151 -0.00000 -0.00000 0.00000 -0.00000 3.14151 D97 3.13393 -0.00000 -0.00000 -0.00000 -0.00000 3.13393 D98 -0.00522 -0.00000 -0.00000 -0.00000 -0.00000 -0.00522 D99 0.00293 -0.00000 0.00000 0.00000 0.00000 0.00293 D100 -3.14033 -0.00000 0.00000 -0.00000 0.00000 -3.14033 D101 -3.14111 -0.00000 0.00000 0.00000 0.00000 -3.14111 D102 -0.00118 -0.00000 -0.00000 -0.00000 -0.00000 -0.00118 D103 0.00159 0.00000 0.00000 -0.00000 0.00000 0.00159 D104 3.14145 -0.00000 -0.00000 0.00000 0.00000 3.14145 D105 -3.13832 0.00000 0.00000 -0.00000 0.00000 -3.13832 D106 0.00154 -0.00000 0.00000 0.00000 0.00000 0.00154 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000070 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-3.342884D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.188515 5.322370 7.766489 2 9 0 -0.089093 7.408615 1.300855 3 9 0 3.018633 10.138005 4.854868 4 8 0 2.704156 5.902175 5.079543 5 1 0 1.751885 5.740694 5.041007 6 7 0 4.800918 6.207046 1.524093 7 7 0 4.796720 8.213437 2.572743 8 7 0 4.682202 7.206982 3.467391 9 7 0 1.888453 7.704210 8.784716 10 7 0 -0.105493 9.175423 15.969561 11 6 0 4.868269 7.561487 1.427256 12 6 0 4.674091 6.022830 2.823618 13 6 0 4.422040 7.484889 4.853777 14 6 0 2.921153 7.294576 5.179197 15 6 0 2.066611 8.088747 4.133481 16 6 0 1.309886 7.388284 3.190488 17 6 0 0.634002 8.094804 2.203759 18 6 0 0.635214 9.495063 2.176561 19 6 0 1.423547 10.150016 3.093813 20 6 0 2.147785 9.478479 4.036143 21 6 0 2.567355 7.821902 6.508833 22 6 0 2.206557 7.097838 7.633821 23 6 0 1.755197 5.482479 9.397243 24 6 0 1.645908 6.824816 9.770343 25 6 0 1.277096 7.307653 11.108643 26 6 0 1.214291 6.443087 12.210380 27 6 0 0.858359 6.919473 13.462963 28 6 0 0.561248 8.279265 13.629806 29 6 0 0.626689 9.153899 12.535801 30 6 0 0.983094 8.667201 11.287912 31 6 0 0.193671 8.774247 14.920106 32 1 0 4.980575 8.082822 0.486724 33 1 0 4.574486 5.080629 3.341354 34 1 0 1.289094 6.305481 3.159166 35 1 0 -0.025407 10.009013 1.479335 36 1 0 2.580469 8.898651 6.637607 37 1 0 1.581227 4.606564 10.008037 38 1 0 1.456841 5.390840 12.101115 39 1 0 0.812896 6.248924 14.314793 40 1 0 0.396645 10.205639 12.671779 41 1 0 1.037332 9.333193 10.433410 42 1 0 4.724834 8.511749 5.047547 43 1 0 4.997048 6.802502 5.484919 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165496 0.000000 3 F 5.688319 5.453304 0.000000 4 O 2.796737 4.934580 4.253425 0.000000 5 H 2.791754 4.489977 4.579917 0.966634 0.000000 6 N 6.824574 5.040417 5.451883 4.138911 4.677902 7 N 6.491225 5.112396 3.474715 4.000600 4.634415 8 N 5.315306 5.244023 3.644646 2.866046 3.634972 9 N 2.607678 7.746369 4.758611 4.200120 4.229587 10 N 9.348737 14.774736 11.585471 11.713274 11.605194 11 C 7.237444 4.961328 4.669917 4.558059 5.107478 12 C 5.576801 5.189135 4.878645 2.997399 3.679090 13 C 4.260166 5.742768 3.001429 2.346717 3.194839 14 C 3.334732 4.910816 2.863525 1.412728 1.949573 15 C 4.567980 3.624005 2.371961 2.466291 2.536929 16 C 5.097035 2.351227 3.640184 2.778675 2.516810 17 C 6.406782 1.344974 4.109685 4.166929 3.852463 18 C 7.146426 2.375868 3.642442 5.061291 4.852555 19 C 6.762043 3.608054 2.376080 4.860785 4.831303 20 C 5.584835 4.095089 1.365159 3.766720 3.890697 21 C 2.823628 5.860934 2.881594 2.397277 2.674122 22 C 1.780509 6.743370 4.198174 2.863835 2.961630 23 C 1.694922 8.524254 6.625962 4.440631 4.363884 24 C 2.562654 8.665060 6.084693 4.896403 4.853161 25 C 3.992747 9.902998 7.081917 6.353103 6.284664 26 C 4.685433 11.029451 8.426840 7.304869 7.223730 27 C 6.063817 12.208759 9.440606 8.644281 8.550863 28 C 6.765332 12.376753 9.300172 9.129601 9.034901 29 C 6.313973 11.392206 8.104727 8.395556 8.311918 30 C 5.004134 10.122990 6.905848 7.010797 6.941132 31 C 8.189572 13.690467 10.542735 10.554051 10.451175 32 H 8.271074 5.178696 5.210919 5.570574 6.054048 33 H 5.033201 5.597510 5.503494 2.682232 3.360294 34 H 4.796133 2.563127 4.533756 2.419277 2.018535 35 H 8.148274 2.607294 4.547201 6.105582 5.836336 36 H 3.770648 6.150421 2.214981 3.379605 3.634333 37 H 2.430168 9.298197 7.695332 5.218202 5.097721 38 H 4.396478 11.095357 8.802436 7.149807 7.074926 39 H 6.755081 13.096604 10.463289 9.433289 9.335047 40 H 7.149754 11.719948 8.245211 9.026985 8.944333 41 H 4.952210 9.400872 5.974396 6.573741 6.518792 42 H 4.898744 6.199072 2.364943 3.300612 4.064137 43 H 3.909503 6.613818 3.928953 2.496452 3.443192 6 7 8 9 10 6 N 0.000000 7 N 2.263910 0.000000 8 N 2.188691 1.351466 0.000000 9 N 7.964961 6.877932 6.027124 0.000000 10 N 15.542062 14.297967 13.531484 7.600150 0.000000 11 C 1.359567 1.319962 2.079049 7.939263 15.453859 12 C 1.318630 2.208333 1.347860 6.791283 14.338728 13 C 3.586534 2.423692 1.437701 4.681821 12.120937 14 C 4.251590 3.340009 2.457487 3.772803 11.363544 15 C 4.222101 3.147212 2.839454 4.670503 12.082702 16 C 4.044688 3.636000 3.388518 5.632933 12.980827 17 C 4.624799 4.180723 4.332772 6.710828 13.827939 18 C 5.346949 4.372374 4.824900 6.960278 13.816572 19 C 5.423805 3.924302 4.406794 6.211641 13.002795 20 C 4.904261 3.280049 3.450571 5.075848 12.148069 21 C 5.695980 4.540504 3.755140 2.377899 9.923785 22 C 6.697238 5.793791 4.847666 1.339193 8.896432 23 C 8.472774 7.955049 6.834063 2.308471 7.765010 24 C 8.850783 7.978805 7.006592 1.342990 6.857337 25 C 10.270942 9.277381 8.366219 2.435498 5.387824 26 C 11.274588 10.433215 9.436620 3.712155 4.831039 27 C 12.593170 11.652550 10.705882 4.854163 3.507329 28 C 12.992966 11.840701 11.018473 5.056388 2.592701 29 C 12.139433 10.841409 10.122931 4.214770 3.511020 30 C 10.768487 9.523855 8.773608 2.830727 4.833337 31 C 14.396888 13.189387 12.400319 6.454476 1.162669 32 H 2.151034 2.098175 3.120977 8.863478 16.333405 33 H 2.150006 3.233363 2.132807 6.612725 14.076262 34 H 3.875056 4.035792 3.524327 5.827735 13.201806 35 H 6.144133 5.260469 5.827977 7.895795 14.514405 36 H 6.190569 4.680214 4.162847 2.552578 9.714750 37 H 9.214405 8.867498 7.691442 3.344595 7.698005 38 H 11.123059 10.483880 9.393749 4.066506 5.632835 39 H 13.398062 12.554119 11.556623 5.818628 3.485125 40 H 12.635555 11.194644 10.586723 4.857149 3.491254 41 H 10.164315 8.785041 8.144401 2.469045 5.655078 42 H 4.210958 2.493755 2.049665 4.760631 11.960891 43 H 4.010134 3.242166 2.081622 4.622240 11.899345 11 12 13 14 15 11 C 0.000000 12 C 2.086862 0.000000 13 C 3.456304 2.514497 0.000000 14 C 4.235512 3.199826 1.547507 0.000000 15 C 3.930769 3.575291 2.536043 1.566675 0.000000 16 C 3.975057 3.649238 3.530066 2.561235 1.397325 17 C 4.337788 4.582535 4.663027 3.837272 2.403380 18 C 4.713696 5.365409 5.054536 4.368464 2.802884 19 C 4.619957 5.260485 4.380791 3.839945 2.396512 20 C 4.228733 4.449039 3.132915 2.583428 1.395500 21 C 5.584304 4.610403 2.508514 1.473492 2.442180 22 C 6.769131 5.512025 3.575866 2.564085 3.640585 23 C 8.805350 7.212800 5.636026 4.736567 5.881905 24 C 8.974040 7.620372 5.684648 4.788063 5.792126 25 C 10.329096 9.046104 7.003245 6.153164 7.063025 26 C 11.440198 10.012899 8.092874 7.285324 8.286793 27 C 12.702354 11.338406 9.334752 8.544975 9.479784 28 C 12.960242 11.780522 9.620573 8.829018 9.616787 29 C 11.996940 10.977776 8.729477 7.927249 8.591094 30 C 10.655972 9.605230 7.390690 6.554127 7.259098 31 C 14.331073 13.189749 10.994204 10.223203 10.969461 32 H 1.081204 3.130267 4.443044 5.184771 4.667983 33 H 3.147179 1.079683 2.844491 3.318544 3.995706 34 H 4.169838 3.413310 3.752074 2.778929 2.175743 35 H 5.471851 6.307300 6.126813 5.453381 3.886960 36 H 5.845494 5.215373 2.927824 2.194557 2.681536 37 H 9.652255 7.949057 6.551440 5.686696 6.846284 38 H 11.414063 9.839821 8.105638 7.326758 8.434080 39 H 13.574148 12.124647 10.201194 9.433836 10.421893 40 H 12.386536 11.522965 9.204751 8.425332 8.953912 41 H 9.946147 9.060544 6.782682 5.942348 6.503627 42 H 3.745675 3.338136 1.087967 2.179932 2.842639 43 H 4.130045 2.791901 1.092990 2.155213 3.473941 16 17 18 19 20 16 C 0.000000 17 C 1.389109 0.000000 18 C 2.433465 1.400524 0.000000 19 C 2.765760 2.374757 1.375421 0.000000 20 C 2.405436 2.750223 2.397121 1.365089 0.000000 21 C 3.575005 4.727154 5.030031 4.288446 3.005741 22 C 4.542200 5.740422 6.164210 5.526351 4.314417 23 C 6.508011 7.734826 8.336273 7.850422 6.698025 24 C 6.612480 7.738864 8.112783 7.462067 6.338364 25 C 7.918633 8.962708 9.218398 8.505173 7.449218 26 C 9.069784 10.158610 10.503685 9.843622 8.769445 27 C 10.293075 11.322606 11.578701 10.875436 9.852719 28 C 10.503983 11.427767 11.517832 10.735475 9.797632 29 C 9.535147 10.386184 10.364860 9.527768 8.640792 30 C 8.204310 9.108860 9.155495 8.338824 7.389373 31 C 11.863842 12.742096 12.771549 11.969399 11.080395 32 H 4.611581 4.673442 4.871565 4.870591 4.750887 33 H 4.000705 5.089871 6.030077 5.973974 5.070768 34 H 1.083455 2.131578 3.400956 3.847440 3.402110 35 H 3.402833 2.150304 1.089352 2.173911 3.397278 36 H 3.972180 4.908554 4.903126 3.932283 2.700190 37 H 7.368213 8.600686 9.280322 8.863476 7.727876 38 H 9.132943 10.293014 10.771095 10.187362 9.068075 39 H 11.193538 12.252201 12.566052 11.895453 10.856455 40 H 9.933095 10.681357 10.521950 9.633018 8.841350 41 H 7.504457 8.332073 8.268219 7.395001 6.494555 42 H 4.046321 4.999588 5.092589 4.171270 2.932352 43 H 4.382090 5.610011 6.100878 5.449141 4.168705 21 22 23 24 25 21 C 0.000000 22 C 1.385656 0.000000 23 C 3.804657 2.433674 0.000000 24 C 3.532802 2.225667 1.397504 0.000000 25 C 4.804943 3.603097 2.547299 1.469762 0.000000 26 C 6.019929 4.728444 3.021437 2.507148 1.401871 27 C 7.217685 5.985679 4.404469 3.776855 2.422570 28 C 7.412281 6.328874 5.211729 4.264665 2.795126 29 C 6.470297 5.545519 4.960182 3.756487 2.422485 30 C 5.105292 4.160787 3.783283 2.477241 1.402479 31 C 8.791521 7.742868 6.616352 5.694676 4.225157 32 H 6.492881 7.729577 9.826607 9.944253 11.275718 33 H 4.645005 5.301083 6.692060 7.276719 8.727152 34 H 3.892782 4.635958 6.309374 6.641136 8.012408 35 H 6.066442 7.164796 9.292650 9.037324 10.085506 36 H 1.084502 2.091694 4.468434 3.871464 4.921405 37 H 4.853378 3.497769 1.081925 2.231888 2.932527 38 H 6.198139 4.840727 2.721826 2.743089 2.165983 39 H 8.153858 6.877379 5.065340 4.655920 3.408194 40 H 6.955292 6.189930 5.905632 4.626981 3.408359 41 H 4.475184 3.768501 4.051786 2.664953 2.148543 42 H 2.695545 3.876813 6.075778 5.884754 7.076272 43 H 2.826833 3.534380 5.249604 5.440174 6.761620 26 27 28 29 30 26 C 0.000000 27 C 1.386577 0.000000 28 C 2.410972 1.401836 0.000000 29 C 2.792791 2.430218 1.402183 0.000000 30 C 2.418902 2.793020 2.410999 1.386047 0.000000 31 C 3.717336 2.450563 1.430032 2.452865 3.718531 32 H 12.422469 13.664876 13.867576 12.856274 11.532000 33 H 9.581587 10.937911 11.497373 10.803447 9.429177 34 H 9.052569 10.331058 10.679882 9.822095 8.470412 35 H 11.375764 12.407000 12.286991 11.108640 9.951167 36 H 6.241157 7.312202 7.304228 6.218610 4.922450 37 H 2.890981 4.220024 5.257975 5.289518 4.299374 38 H 1.085354 2.132963 3.388507 3.877979 3.408853 39 H 2.151133 1.085043 2.157502 3.411505 3.878020 40 H 3.877916 3.411457 2.157737 1.085157 2.150767 41 H 3.397300 3.877662 3.399172 2.149610 1.084740 42 H 8.240719 9.397031 9.541733 8.560438 7.277839 43 H 7.724652 8.988416 9.391291 8.622300 7.298196 31 32 33 34 35 31 C 0.000000 32 H 15.222189 0.000000 33 H 12.919049 4.162569 0.000000 34 H 12.067082 4.891617 3.511018 0.000000 35 H 13.499147 5.454846 6.993932 4.273862 0.000000 36 H 8.620445 6.652777 5.423898 4.526779 5.884833 37 H 6.589637 10.690900 7.323182 7.062485 10.222841 38 H 4.581457 12.432118 9.303190 8.990170 11.676763 39 H 2.669663 14.558442 11.658938 11.165930 13.401120 40 H 2.673023 13.190691 11.435773 10.319763 11.202124 41 H 4.599415 10.772611 8.994054 7.883213 9.042213 42 H 10.865898 4.588082 3.834877 4.498656 6.126886 43 H 10.769538 5.159597 2.781775 4.405119 7.179935 36 37 38 39 40 36 H 0.000000 37 H 5.548000 0.000000 38 H 6.589174 2.238646 0.000000 39 H 8.311712 4.672882 2.459948 0.000000 40 H 6.548934 6.312559 4.963060 4.304458 0.000000 41 H 4.120464 4.776796 4.301090 4.962683 2.486350 42 H 2.697459 7.052602 8.376913 10.310455 8.929244 43 H 3.400351 6.078534 7.635438 9.786739 9.186730 41 42 43 41 H 0.000000 42 H 6.578750 0.000000 43 H 6.824318 1.785194 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3404983 0.0578818 0.0550405 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2816.3925530849 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2816.3476309498 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 : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.99D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-15847.chk" B after Tr= -0.000015 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= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1450. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2516 341. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 938. Iteration 1 A^-1*A deviation from orthogonality is 1.55D-15 for 2450 1653. Error on total polarization charges = 0.00602 SCF Done: E(RAPFD) = -1753.57757939 A.U. after 4 cycles NFock= 4 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 0.000000648 -0.000000030 -0.000000097 2 9 -0.000000591 -0.000000427 0.000000289 3 9 -0.000000841 0.000000214 -0.000000088 4 8 0.000000202 0.000000149 -0.000000087 5 1 0.000000187 -0.000000086 0.000000030 6 7 -0.000000308 0.000000676 -0.000000332 7 7 -0.000000662 0.000000640 -0.000000313 8 7 -0.000000298 0.000000637 -0.000000297 9 7 0.000000207 0.000000008 -0.000000047 10 7 0.000000682 -0.000000636 0.000000296 11 6 -0.000000628 0.000000733 -0.000000299 12 6 -0.000000110 0.000000647 -0.000000305 13 6 -0.000000235 0.000000537 -0.000000281 14 6 -0.000000090 0.000000275 -0.000000133 15 6 -0.000000504 0.000000028 -0.000000050 16 6 -0.000000380 -0.000000111 0.000000110 17 6 -0.000000627 -0.000000243 0.000000208 18 6 -0.000000922 -0.000000188 0.000000296 19 6 -0.000001090 -0.000000461 0.000000067 20 6 -0.000000838 0.000000121 -0.000000023 21 6 -0.000000086 0.000000095 -0.000000122 22 6 0.000000184 0.000000008 0.000000036 23 6 0.000000779 -0.000000182 0.000000050 24 6 0.000000500 -0.000000191 0.000000105 25 6 0.000000548 -0.000000245 0.000000115 26 6 0.000000867 -0.000000304 0.000000170 27 6 0.000000888 -0.000000285 0.000000168 28 6 0.000000609 -0.000000442 0.000000250 29 6 0.000000284 -0.000000475 0.000000294 30 6 0.000000249 -0.000000273 0.000000168 31 6 0.000000698 -0.000000615 0.000000095 32 1 -0.000000864 0.000000728 -0.000000318 33 1 0.000000174 0.000000600 -0.000000308 34 1 -0.000000137 -0.000000148 0.000000087 35 1 -0.000001174 -0.000000476 0.000000321 36 1 -0.000000338 0.000000121 -0.000000023 37 1 0.000001044 -0.000000229 0.000000071 38 1 0.000001117 -0.000000262 0.000000040 39 1 0.000001169 -0.000000410 0.000000118 40 1 0.000000077 -0.000000493 0.000000224 41 1 0.000000018 -0.000000296 0.000000129 42 1 -0.000000431 0.000000617 -0.000000282 43 1 0.000000026 0.000000673 -0.000000329 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001174 RMS 0.000000447 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000248 RMS 0.000000036 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 33 DE= -3.64D-12 DEPred=-3.34D-12 R= 1.09D+00 Trust test= 1.09D+00 RLast= 3.41D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 -1 1 0 1 -1 0 0 Eigenvalues --- 0.00075 0.00269 0.00537 0.00594 0.00964 Eigenvalues --- 0.01194 0.01349 0.01504 0.01577 0.01795 Eigenvalues --- 0.01828 0.01840 0.01953 0.02022 0.02053 Eigenvalues --- 0.02063 0.02123 0.02129 0.02157 0.02161 Eigenvalues --- 0.02167 0.02170 0.02195 0.02201 0.02209 Eigenvalues --- 0.02219 0.02319 0.02401 0.02448 0.02479 Eigenvalues --- 0.02576 0.03482 0.04637 0.05337 0.05504 Eigenvalues --- 0.05756 0.06186 0.06458 0.07297 0.07495 Eigenvalues --- 0.08216 0.08264 0.09323 0.12638 0.14058 Eigenvalues --- 0.15420 0.15752 0.15875 0.15907 0.15978 Eigenvalues --- 0.15993 0.16006 0.16018 0.16030 0.16167 Eigenvalues --- 0.16280 0.16407 0.19552 0.21693 0.22059 Eigenvalues --- 0.22919 0.23121 0.23270 0.23546 0.23663 Eigenvalues --- 0.23984 0.24522 0.24781 0.24937 0.24953 Eigenvalues --- 0.25014 0.25088 0.25873 0.26095 0.26306 Eigenvalues --- 0.27390 0.30021 0.32808 0.34115 0.34427 Eigenvalues --- 0.34601 0.34901 0.35068 0.35271 0.35301 Eigenvalues --- 0.35323 0.35401 0.35470 0.35557 0.35789 Eigenvalues --- 0.35971 0.36158 0.36730 0.37808 0.39977 Eigenvalues --- 0.40751 0.41220 0.41511 0.42248 0.42356 Eigenvalues --- 0.42963 0.43923 0.44700 0.45107 0.45470 Eigenvalues --- 0.45955 0.46240 0.46568 0.47238 0.48721 Eigenvalues --- 0.49226 0.50982 0.51687 0.52297 0.53382 Eigenvalues --- 0.53857 0.54416 0.54894 0.56196 0.57377 Eigenvalues --- 0.60646 0.68091 1.26229 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-1.20451853D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.51121740D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004596 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36467 0.00000 0.00000 -0.00000 -0.00000 3.36467 R2 3.20294 0.00000 0.00000 0.00000 0.00000 3.20294 R3 2.54163 -0.00000 0.00000 -0.00000 -0.00000 2.54163 R4 2.57978 -0.00000 0.00000 -0.00000 -0.00000 2.57978 R5 1.82667 0.00000 0.00000 -0.00000 -0.00000 1.82667 R6 2.66967 0.00000 0.00000 -0.00000 -0.00000 2.66967 R7 2.56921 0.00000 0.00000 0.00000 0.00000 2.56921 R8 2.49185 0.00000 0.00000 -0.00000 -0.00000 2.49185 R9 2.55390 -0.00000 0.00000 0.00000 0.00000 2.55390 R10 2.49437 -0.00000 0.00000 -0.00000 -0.00000 2.49437 R11 2.54709 -0.00000 0.00000 0.00000 0.00000 2.54709 R12 2.71686 -0.00000 0.00000 -0.00000 -0.00000 2.71686 R13 2.53071 0.00000 0.00000 -0.00000 -0.00000 2.53071 R14 2.53788 0.00000 0.00000 0.00000 0.00000 2.53788 R15 2.19713 0.00000 0.00000 0.00000 0.00000 2.19713 R16 2.04318 -0.00000 0.00000 -0.00000 -0.00000 2.04318 R17 2.04030 0.00000 0.00000 0.00000 0.00000 2.04030 R18 2.92436 -0.00000 0.00000 -0.00000 -0.00000 2.92436 R19 2.05596 -0.00000 0.00000 0.00000 0.00000 2.05596 R20 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R21 2.96059 -0.00000 0.00000 0.00000 0.00000 2.96059 R22 2.78450 0.00000 0.00000 -0.00000 -0.00000 2.78450 R23 2.64056 -0.00000 0.00000 -0.00000 -0.00000 2.64056 R24 2.63711 -0.00000 0.00000 -0.00000 -0.00000 2.63711 R25 2.62504 -0.00000 0.00000 -0.00000 -0.00000 2.62504 R26 2.04743 -0.00000 0.00000 0.00000 0.00000 2.04743 R27 2.64661 -0.00000 0.00000 -0.00000 -0.00000 2.64661 R28 2.59917 -0.00000 0.00000 -0.00000 -0.00000 2.59917 R29 2.05858 -0.00000 0.00000 -0.00000 -0.00000 2.05858 R30 2.57964 -0.00000 0.00000 -0.00000 -0.00000 2.57964 R31 2.61851 0.00000 0.00000 0.00000 0.00000 2.61851 R32 2.04941 0.00000 0.00000 0.00000 0.00000 2.04941 R33 2.64090 0.00000 0.00000 0.00000 0.00000 2.64090 R34 2.04454 0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.25146 A8 1.95749 0.00000 0.00000 0.00000 0.00000 1.95749 A9 2.01258 -0.00000 0.00000 -0.00000 -0.00000 2.01258 A10 2.15013 -0.00000 0.00000 -0.00000 -0.00000 2.15013 A11 2.12044 0.00000 0.00000 0.00000 0.00000 2.12044 A12 1.92559 -0.00000 0.00000 0.00000 0.00000 1.92559 A13 2.21851 0.00000 0.00000 -0.00000 -0.00000 2.21851 A14 2.13909 0.00000 0.00000 0.00000 0.00000 2.13909 A15 1.93319 0.00000 0.00000 0.00000 0.00000 1.93319 A16 1.87950 -0.00000 0.00000 0.00000 0.00000 1.87950 A17 1.91873 0.00000 0.00000 -0.00000 -0.00000 1.91873 A18 1.92682 -0.00000 0.00000 0.00000 0.00000 1.92682 A19 1.88812 0.00000 0.00000 -0.00000 -0.00000 1.88812 A20 1.91772 -0.00000 0.00000 -0.00000 -0.00000 1.91772 A21 1.82901 0.00000 0.00000 0.00000 0.00000 1.82901 A22 1.94847 -0.00000 0.00000 -0.00000 -0.00000 1.94847 A23 1.96005 0.00000 0.00000 0.00000 0.00000 1.96005 A24 1.90320 0.00000 0.00000 0.00000 0.00000 1.90320 A25 1.95910 -0.00000 0.00000 -0.00000 -0.00000 1.95910 A26 1.86495 -0.00000 0.00000 -0.00000 -0.00000 1.86495 A27 2.08487 -0.00000 0.00000 -0.00000 -0.00000 2.08487 A28 2.11724 0.00000 0.00000 0.00000 0.00000 2.11724 A29 2.07561 -0.00000 0.00000 0.00000 0.00000 2.07561 A30 2.08049 -0.00000 0.00000 -0.00000 -0.00000 2.08049 A31 2.13045 0.00000 0.00000 0.00000 0.00000 2.13045 A32 2.06967 0.00000 0.00000 -0.00000 -0.00000 2.06967 A33 2.07026 0.00000 0.00000 -0.00000 -0.00000 2.07026 A34 2.09153 -0.00000 0.00000 0.00000 0.00000 2.09153 A35 2.11986 0.00000 0.00000 -0.00000 -0.00000 2.11986 A36 2.05289 -0.00000 0.00000 -0.00000 -0.00000 2.05289 A37 2.07557 0.00000 0.00000 0.00000 0.00000 2.07557 A38 2.15287 0.00000 0.00000 0.00000 0.00000 2.15287 A39 2.12962 0.00000 0.00000 0.00000 0.00000 2.12962 A40 2.06734 0.00000 0.00000 0.00000 0.00000 2.06734 A41 2.11154 0.00000 0.00000 0.00000 0.00000 2.11154 A42 2.10272 -0.00000 0.00000 -0.00000 -0.00000 2.10272 A43 2.22450 0.00000 0.00000 0.00000 0.00000 2.22450 A44 2.04830 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 2.09110 A64 2.09706 0.00000 0.00000 -0.00000 -0.00000 2.09706 A65 2.09165 -0.00000 0.00000 0.00000 0.00000 2.09165 A66 2.09447 -0.00000 0.00000 0.00000 0.00000 2.09447 A67 2.08911 0.00000 0.00000 0.00000 0.00000 2.08911 A68 2.09082 0.00000 0.00000 0.00000 0.00000 2.09082 A69 2.10326 -0.00000 0.00000 -0.00000 -0.00000 2.10326 A70 2.10526 -0.00000 0.00000 0.00000 0.00000 2.10526 A71 2.07601 -0.00000 0.00000 -0.00000 -0.00000 2.07601 A72 2.10191 0.00000 0.00000 -0.00000 -0.00000 2.10191 A73 3.14049 0.00000 0.00000 0.00000 0.00000 3.14049 A74 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 D1 -0.00590 0.00000 0.00000 0.00000 0.00000 -0.00590 D2 3.08147 0.00000 0.00000 0.00000 0.00000 3.08148 D3 -0.00180 -0.00000 0.00000 -0.00000 -0.00000 -0.00180 D4 3.12015 -0.00000 0.00000 0.00001 0.00001 3.12015 D5 -2.88422 -0.00000 0.00000 0.00001 0.00001 -2.88422 D6 -0.82655 0.00000 0.00000 0.00001 0.00001 -0.82655 D7 1.26768 -0.00000 0.00000 0.00001 0.00001 1.26768 D8 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0.00000 0.00000 -3.12731 D63 -3.10652 -0.00000 0.00000 0.00000 0.00000 -3.10652 D64 0.09826 0.00000 0.00000 0.00000 0.00000 0.09826 D65 0.09526 0.00000 0.00000 0.00000 0.00000 0.09526 D66 -2.98315 0.00000 0.00000 0.00000 0.00000 -2.98314 D67 -0.04112 -0.00000 0.00000 -0.00000 -0.00000 -0.04112 D68 3.03426 -0.00000 0.00000 -0.00000 -0.00000 3.03426 D69 3.03389 -0.00000 0.00000 -0.00000 -0.00000 3.03389 D70 -0.04630 0.00000 0.00000 -0.00000 -0.00000 -0.04630 D71 0.07531 -0.00000 0.00000 -0.00000 -0.00000 0.07531 D72 -3.12499 -0.00000 0.00000 0.00000 0.00000 -3.12499 D73 -3.07262 -0.00000 0.00000 -0.00000 -0.00000 -3.07263 D74 0.01026 -0.00000 0.00000 -0.00000 -0.00000 0.01026 D75 0.00932 0.00000 0.00000 -0.00000 -0.00000 0.00932 D76 3.13315 0.00000 0.00000 0.00000 0.00000 3.13315 D77 -3.11081 0.00000 0.00000 -0.00001 -0.00001 -3.11082 D78 0.01301 -0.00000 0.00000 -0.00000 -0.00000 0.01301 D79 -2.96995 -0.00000 0.00000 -0.00007 -0.00007 -2.97002 D80 0.16969 -0.00000 0.00000 -0.00007 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0.00293 0.00000 0.00000 -0.00000 -0.00000 0.00293 D100 -3.14033 0.00000 0.00000 -0.00000 -0.00000 -3.14033 D101 -3.14111 0.00000 0.00000 -0.00000 -0.00000 -3.14111 D102 -0.00118 0.00000 0.00000 0.00000 0.00000 -0.00118 D103 0.00159 -0.00000 0.00000 -0.00000 -0.00000 0.00159 D104 3.14145 0.00000 0.00000 0.00000 0.00000 3.14145 D105 -3.13832 -0.00000 0.00000 -0.00000 -0.00000 -3.13832 D106 0.00154 0.00000 0.00000 -0.00000 -0.00000 0.00154 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000283 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-8.952389D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.188528 5.322369 7.766490 2 9 0 -0.089095 7.408575 1.300863 3 9 0 3.018605 10.138008 4.854864 4 8 0 2.704180 5.902175 5.079547 5 1 0 1.751911 5.740683 5.041007 6 7 0 4.800930 6.207066 1.524092 7 7 0 4.796708 8.213458 2.572738 8 7 0 4.682207 7.207004 3.467388 9 7 0 1.888454 7.704207 8.784717 10 7 0 -0.105484 9.175434 15.969559 11 6 0 4.868262 7.561507 1.427252 12 6 0 4.674110 6.022850 2.823617 13 6 0 4.422044 7.484909 4.853775 14 6 0 2.921160 7.294579 5.179198 15 6 0 2.066607 8.088738 4.133483 16 6 0 1.309888 7.388264 3.190493 17 6 0 0.633993 8.094775 2.203764 18 6 0 0.635187 9.495034 2.176565 19 6 0 1.423514 10.149996 3.093814 20 6 0 2.147764 9.478471 4.036143 21 6 0 2.567358 7.821902 6.508834 22 6 0 2.206563 7.097836 7.633822 23 6 0 1.755203 5.482475 9.397243 24 6 0 1.645908 6.824812 9.770343 25 6 0 1.277094 7.307650 11.108643 26 6 0 1.214210 6.443072 12.210365 27 6 0 0.858280 6.919462 13.462947 28 6 0 0.561251 8.279269 13.629805 29 6 0 0.626769 9.153916 12.535814 30 6 0 0.983171 8.667214 11.287926 31 6 0 0.193677 8.774255 14.920104 32 1 0 4.980559 8.082842 0.486719 33 1 0 4.574518 5.080649 3.341356 34 1 0 1.289110 6.305461 3.159171 35 1 0 -0.025442 10.008975 1.479340 36 1 0 2.580465 8.898652 6.637607 37 1 0 1.581240 4.606559 10.008036 38 1 0 1.456691 5.390810 12.101091 39 1 0 0.812755 6.248902 14.314766 40 1 0 0.396788 10.205668 12.671802 41 1 0 1.037469 9.333215 10.433435 42 1 0 4.724827 8.511773 5.047544 43 1 0 4.997062 6.802530 5.484916 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165484 0.000000 3 F 5.688319 5.453304 0.000000 4 O 2.796737 4.934580 4.253426 0.000000 5 H 2.791751 4.489972 4.579917 0.966634 0.000000 6 N 6.824578 5.040417 5.451883 4.138910 4.677897 7 N 6.491229 5.112395 3.474714 4.000599 4.634411 8 N 5.315313 5.244024 3.644646 2.866047 3.634970 9 N 2.607678 7.746364 4.758610 4.200120 4.229590 10 N 9.348741 14.774732 11.585462 11.713275 11.605201 11 C 7.237448 4.961326 4.669915 4.558058 5.107472 12 C 5.576808 5.189136 4.878645 2.997400 3.679087 13 C 4.260174 5.742769 3.001429 2.346717 3.194839 14 C 3.334733 4.910816 2.863526 1.412728 1.949573 15 C 4.567976 3.624004 2.371961 2.466291 2.536927 16 C 5.097027 2.351227 3.640184 2.778675 2.516806 17 C 6.406772 1.344974 4.109685 4.166928 3.852459 18 C 7.146416 2.375868 3.642442 5.061291 4.852551 19 C 6.762036 3.608054 2.376080 4.860784 4.831299 20 C 5.584831 4.095089 1.365159 3.766720 3.890696 21 C 2.823629 5.860934 2.881595 2.397277 2.674125 22 C 1.780509 6.743365 4.198174 2.863835 2.961632 23 C 1.694922 8.524240 6.625963 4.440631 4.363883 24 C 2.562655 8.665051 6.084694 4.896403 4.853163 25 C 3.992748 9.902989 7.081916 6.353104 6.284667 26 C 4.685435 11.029417 8.426850 7.304872 7.223722 27 C 6.063818 12.208728 9.440612 8.644283 8.550858 28 C 6.765335 12.376747 9.300167 9.129602 9.034907 29 C 6.313976 11.392225 8.104710 8.395557 8.311933 30 C 5.004137 10.123011 6.905832 7.010798 6.941148 31 C 8.189575 13.690462 10.542727 10.554053 10.451182 32 H 8.271077 5.178693 5.210917 5.570572 6.054042 33 H 5.033209 5.597512 5.503495 2.682234 3.360293 34 H 4.796124 2.563127 4.533756 2.419278 2.018531 35 H 8.148263 2.607294 4.547201 6.105582 5.836332 36 H 3.770648 6.150424 2.214982 3.379605 3.634337 37 H 2.430167 9.298181 7.695332 5.218201 5.097719 38 H 4.396480 11.095303 8.802458 7.149812 7.074910 39 H 6.755082 13.096558 10.463301 9.433291 9.335036 40 H 7.149757 11.719986 8.245182 9.026985 8.944355 41 H 4.952214 9.400917 5.974366 6.573742 6.518818 42 H 4.898753 6.199073 2.364944 3.300612 4.064137 43 H 3.909516 6.613818 3.928953 2.496452 3.443193 6 7 8 9 10 6 N 0.000000 7 N 2.263910 0.000000 8 N 2.188691 1.351466 0.000000 9 N 7.964961 6.877932 6.027125 0.000000 10 N 15.542060 14.297961 13.531481 7.600149 0.000000 11 C 1.359567 1.319962 2.079049 7.939263 15.453854 12 C 1.318630 2.208333 1.347860 6.791284 14.338727 13 C 3.586534 2.423692 1.437701 4.681823 12.120934 14 C 4.251590 3.340008 2.457488 3.772803 11.363542 15 C 4.222101 3.147211 2.839454 4.670500 12.082698 16 C 4.044687 3.635998 3.388519 5.632930 12.980824 17 C 4.624799 4.180721 4.332773 6.710823 13.827934 18 C 5.346949 4.372373 4.824901 6.960273 13.816564 19 C 5.423805 3.924301 4.406795 6.211636 13.002785 20 C 4.904261 3.280048 3.450571 5.075845 12.148061 21 C 5.695980 4.540503 3.755140 2.377899 9.923782 22 C 6.697239 5.793792 4.847669 1.339193 8.896431 23 C 8.472779 7.955054 6.834070 2.308470 7.765014 24 C 8.850786 7.978809 7.006598 1.342990 6.857338 25 C 10.270945 9.277383 8.366223 2.435498 5.387824 26 C 11.274603 10.433236 9.436643 3.712160 4.831039 27 C 12.593183 11.652566 10.705900 4.854166 3.507329 28 C 12.992967 11.840699 11.018473 5.056387 2.592701 29 C 12.139422 10.841390 10.122914 4.214764 3.511020 30 C 10.768475 9.523836 8.773590 2.830720 4.833337 31 C 14.396887 13.189383 12.400317 6.454475 1.162669 32 H 2.151034 2.098175 3.120977 8.863478 16.333399 33 H 2.150006 3.233363 2.132807 6.612728 14.076264 34 H 3.875054 4.035790 3.524327 5.827732 13.201806 35 H 6.144133 5.260469 5.827978 7.895789 14.514395 36 H 6.190568 4.680212 4.162845 2.552578 9.714745 37 H 9.214408 8.867503 7.691448 3.344595 7.698014 38 H 11.123089 10.483919 9.393792 4.066517 5.632834 39 H 13.398083 12.554146 11.556652 5.818633 3.485125 40 H 12.635534 11.194610 10.586691 4.857140 3.491255 41 H 10.164292 8.785003 8.144366 2.469031 5.655078 42 H 4.210959 2.493756 2.049665 4.760634 11.960885 43 H 4.010134 3.242166 2.081622 4.622244 11.899344 11 12 13 14 15 11 C 0.000000 12 C 2.086863 0.000000 13 C 3.456304 2.514497 0.000000 14 C 4.235511 3.199826 1.547507 0.000000 15 C 3.930767 3.575292 2.536043 1.566675 0.000000 16 C 3.975054 3.649238 3.530066 2.561235 1.397325 17 C 4.337786 4.582536 4.663028 3.837272 2.403380 18 C 4.713695 5.365411 5.054537 4.368465 2.802884 19 C 4.619956 5.260486 4.380791 3.839945 2.396511 20 C 4.228732 4.449039 3.132916 2.583428 1.395499 21 C 5.584303 4.610403 2.508514 1.473492 2.442180 22 C 6.769131 5.512028 3.575869 2.564086 3.640583 23 C 8.805354 7.212806 5.636034 4.736568 5.881900 24 C 8.974043 7.620377 5.684654 4.788064 5.792122 25 C 10.329097 9.046108 7.003249 6.153165 7.063022 26 C 11.440215 10.012918 8.092901 7.285331 8.286786 27 C 12.702368 11.338422 9.334773 8.544981 9.479777 28 C 12.960240 11.780523 9.620574 8.829017 9.616784 29 C 11.996924 10.977764 8.729457 7.927242 8.591094 30 C 10.655956 9.605218 7.390669 6.554120 7.259099 31 C 14.331069 13.189749 10.994202 10.223202 10.969457 32 H 1.081204 3.130267 4.443044 5.184770 4.667980 33 H 3.147179 1.079683 2.844491 3.318545 3.995708 34 H 4.169835 3.413310 3.752074 2.778930 2.175743 35 H 5.471851 6.307302 6.126814 5.453381 3.886959 36 H 5.845491 5.215371 2.927821 2.194557 2.681538 37 H 9.652258 7.949062 6.551448 5.686696 6.846278 38 H 11.414096 9.839857 8.105687 7.326773 8.434073 39 H 13.574170 12.124672 10.201227 9.433844 10.421884 40 H 12.386508 11.522942 9.204714 8.425320 8.953914 41 H 9.946117 9.060519 6.782639 5.942334 6.503633 42 H 3.745676 3.338136 1.087967 2.179932 2.842639 43 H 4.130045 2.791901 1.092990 2.155213 3.473942 16 17 18 19 20 16 C 0.000000 17 C 1.389109 0.000000 18 C 2.433464 1.400524 0.000000 19 C 2.765759 2.374757 1.375421 0.000000 20 C 2.405436 2.750223 2.397122 1.365089 0.000000 21 C 3.575005 4.727154 5.030031 4.288445 3.005741 22 C 4.542196 5.740417 6.164206 5.526348 4.314415 23 C 6.508002 7.734814 8.336261 7.850413 6.698020 24 C 6.612474 7.738855 8.112774 7.462060 6.338360 25 C 7.918628 8.962700 9.218389 8.505166 7.449213 26 C 9.069765 10.158584 10.503661 9.843607 8.769440 27 C 10.293058 11.322582 11.578677 10.875420 9.852713 28 C 10.503980 11.427761 11.517823 10.735466 9.797626 29 C 9.535156 10.386197 10.364867 9.527767 8.640786 30 C 8.204321 9.108875 9.155505 8.338825 7.389369 31 C 11.863839 12.742090 12.771540 11.969390 11.080387 32 H 4.611578 4.673439 4.871563 4.870589 4.750886 33 H 4.000707 5.089873 6.030080 5.973976 5.070769 34 H 1.083455 2.131578 3.400956 3.847439 3.402110 35 H 3.402833 2.150304 1.089352 2.173911 3.397278 36 H 3.972183 4.908558 4.903129 3.932285 2.700192 37 H 7.368203 8.600673 9.280309 8.863467 7.727870 38 H 9.132915 10.292975 10.771060 10.187345 9.068073 39 H 11.193513 12.252165 12.566019 11.895433 10.856448 40 H 9.933113 10.681383 10.521969 9.633023 8.841343 41 H 7.504482 8.332107 8.268247 7.395011 6.494552 42 H 4.046321 4.999589 5.092590 4.171271 2.932352 43 H 4.382090 5.610011 6.100878 5.449142 4.168705 21 22 23 24 25 21 C 0.000000 22 C 1.385656 0.000000 23 C 3.804658 2.433674 0.000000 24 C 3.532803 2.225668 1.397504 0.000000 25 C 4.804943 3.603098 2.547301 1.469763 0.000000 26 C 6.019937 4.728449 3.021436 2.507149 1.401871 27 C 7.217690 5.985682 4.404470 3.776857 2.422570 28 C 7.412279 6.328874 5.211733 4.264666 2.795127 29 C 6.470289 5.545515 4.960188 3.756488 2.422486 30 C 5.105284 4.160782 3.783289 2.477241 1.402479 31 C 8.791519 7.742867 6.616356 5.694676 4.225158 32 H 6.492880 7.729577 9.826610 9.944254 11.275718 33 H 4.645006 5.301087 6.692068 7.276726 8.727158 34 H 3.892782 4.635955 6.309365 6.641131 8.012404 35 H 6.066441 7.164790 9.292636 9.037313 10.085496 36 H 1.084502 2.091694 4.468435 3.871464 4.921404 37 H 4.853378 3.497769 1.081925 2.231889 2.932531 38 H 6.198155 4.840738 2.721820 2.743092 2.165984 39 H 8.153866 6.877384 5.065338 4.655921 3.408194 40 H 6.955278 6.189923 5.905640 4.626981 3.408359 41 H 4.475167 3.768492 4.051794 2.664953 2.148543 42 H 2.695545 3.876816 6.075787 5.884760 7.076277 43 H 2.826833 3.534386 5.249618 5.440184 6.761627 26 27 28 29 30 26 C 0.000000 27 C 1.386577 0.000000 28 C 2.410972 1.401836 0.000000 29 C 2.792791 2.430218 1.402182 0.000000 30 C 2.418901 2.793019 2.410999 1.386047 0.000000 31 C 3.717336 2.450563 1.430032 2.452865 3.718531 32 H 12.422484 13.664887 13.867573 12.856258 11.531984 33 H 9.581607 10.937928 11.497377 10.803439 9.429167 34 H 9.052550 10.331041 10.679881 9.822109 8.470426 35 H 11.375733 12.406970 12.286981 11.108651 9.951180 36 H 6.241166 7.312208 7.304224 6.218596 4.922436 37 H 2.890977 4.220025 5.257984 5.289531 4.299387 38 H 1.085354 2.132961 3.388506 3.877979 3.408854 39 H 2.151132 1.085043 2.157502 3.411505 3.878020 40 H 3.877916 3.411456 2.157737 1.085157 2.150767 41 H 3.397300 3.877662 3.399172 2.149610 1.084740 42 H 8.240750 9.397056 9.541731 8.560410 7.277810 43 H 7.724690 8.988446 9.391293 8.622275 7.298170 31 32 33 34 35 31 C 0.000000 32 H 15.222184 0.000000 33 H 12.919052 4.162569 0.000000 34 H 12.067081 4.891613 3.511020 0.000000 35 H 13.499136 5.454844 6.993935 4.273861 0.000000 36 H 8.620440 6.652775 5.423897 4.526782 5.884836 37 H 6.589646 10.690902 7.323189 7.062475 10.222826 38 H 4.581456 12.432148 9.303226 8.990139 11.676718 39 H 2.669663 14.558461 11.658963 11.165904 13.401078 40 H 2.673024 13.190663 11.435754 10.319787 11.202151 41 H 4.599415 10.772583 8.994033 7.883243 9.042248 42 H 10.865894 4.588082 3.834876 4.498656 6.126887 43 H 10.769539 5.159597 2.781774 4.405119 7.179936 36 37 38 39 40 36 H 0.000000 37 H 5.548000 0.000000 38 H 6.589194 2.238625 0.000000 39 H 8.311723 4.672878 2.459946 0.000000 40 H 6.548912 6.312575 4.963059 4.304457 0.000000 41 H 4.120436 4.776812 4.301091 4.962682 2.486350 42 H 2.697455 7.052611 8.376971 10.310495 8.929195 43 H 3.400347 6.078547 7.635506 9.786786 9.186686 41 42 43 41 H 0.000000 42 H 6.578693 0.000000 43 H 6.824264 1.785194 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3404980 0.0578818 0.0550406 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2816.3926922396 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2816.3477701326 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 : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.99D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-15847.chk" B after Tr= 0.000062 -0.000037 0.000020 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 1136. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1894 39. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1136. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2616 603. Error on total polarization charges = 0.00602 SCF Done: E(RAPFD) = -1753.57757939 A.U. after 5 cycles NFock= 5 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 0.000000632 -0.000000006 -0.000000054 2 9 -0.000000610 -0.000000451 0.000000253 3 9 -0.000000849 0.000000197 -0.000000080 4 8 0.000000179 0.000000131 -0.000000128 5 1 0.000000226 -0.000000060 0.000000038 6 7 -0.000000305 0.000000672 -0.000000325 7 7 -0.000000650 0.000000683 -0.000000297 8 7 -0.000000342 0.000000618 -0.000000313 9 7 0.000000192 -0.000000100 0.000000060 10 7 0.000000673 -0.000000632 0.000000311 11 6 -0.000000629 0.000000696 -0.000000308 12 6 -0.000000096 0.000000643 -0.000000312 13 6 -0.000000215 0.000000538 -0.000000239 14 6 -0.000000108 0.000000172 -0.000000082 15 6 -0.000000407 0.000000061 0.000000086 16 6 -0.000000414 -0.000000184 0.000000063 17 6 -0.000000702 -0.000000376 0.000000153 18 6 -0.000000983 -0.000000220 0.000000200 19 6 -0.000000976 -0.000000188 0.000000190 20 6 -0.000000782 0.000000111 -0.000000004 21 6 -0.000000124 0.000000107 -0.000000025 22 6 0.000000210 0.000000020 -0.000000041 23 6 0.000000775 -0.000000089 0.000000033 24 6 0.000000487 -0.000000153 0.000000081 25 6 0.000000563 -0.000000239 0.000000079 26 6 0.000000901 -0.000000285 0.000000063 27 6 0.000000928 -0.000000367 0.000000164 28 6 0.000000620 -0.000000448 0.000000194 29 6 0.000000273 -0.000000439 0.000000184 30 6 0.000000254 -0.000000363 0.000000146 31 6 0.000000668 -0.000000567 0.000000224 32 1 -0.000000863 0.000000737 -0.000000324 33 1 0.000000158 0.000000610 -0.000000309 34 1 -0.000000138 -0.000000164 0.000000095 35 1 -0.000001224 -0.000000444 0.000000266 36 1 -0.000000332 0.000000100 -0.000000035 37 1 0.000001056 -0.000000178 0.000000036 38 1 0.000001142 -0.000000230 0.000000053 39 1 0.000001189 -0.000000408 0.000000148 40 1 0.000000049 -0.000000492 0.000000237 41 1 -0.000000010 -0.000000316 0.000000151 42 1 -0.000000429 0.000000623 -0.000000294 43 1 0.000000011 0.000000680 -0.000000341 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001224 RMS 0.000000446 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000102 RMS 0.000000025 Search for a local minimum. Step number 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 34 DE= 2.09D-11 DEPred=-8.95D-12 R=-2.34D+00 Trust test=-2.34D+00 RLast= 1.41D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 -1 1 0 1 -1 0 0 Eigenvalues --- 0.00054 0.00232 0.00561 0.00621 0.00985 Eigenvalues --- 0.01230 0.01352 0.01501 0.01577 0.01795 Eigenvalues --- 0.01826 0.01833 0.01977 0.02024 0.02053 Eigenvalues --- 0.02063 0.02123 0.02128 0.02153 0.02163 Eigenvalues --- 0.02166 0.02170 0.02195 0.02201 0.02210 Eigenvalues --- 0.02219 0.02320 0.02400 0.02449 0.02478 Eigenvalues --- 0.02572 0.03505 0.04645 0.05338 0.05507 Eigenvalues --- 0.05770 0.06189 0.06459 0.07325 0.07506 Eigenvalues --- 0.08216 0.08270 0.09332 0.12644 0.14072 Eigenvalues --- 0.15427 0.15754 0.15881 0.15927 0.15976 Eigenvalues --- 0.15992 0.16006 0.16016 0.16033 0.16166 Eigenvalues --- 0.16280 0.16404 0.19637 0.21750 0.22059 Eigenvalues --- 0.22939 0.23135 0.23340 0.23540 0.23674 Eigenvalues --- 0.23986 0.24517 0.24792 0.24938 0.24956 Eigenvalues --- 0.25027 0.25095 0.25873 0.26101 0.26362 Eigenvalues --- 0.27414 0.30080 0.32789 0.34120 0.34425 Eigenvalues --- 0.34628 0.34903 0.35076 0.35273 0.35302 Eigenvalues --- 0.35322 0.35401 0.35472 0.35562 0.35791 Eigenvalues --- 0.35973 0.36172 0.36742 0.37957 0.40035 Eigenvalues --- 0.40714 0.41261 0.41519 0.42224 0.42356 Eigenvalues --- 0.42958 0.43965 0.44703 0.45124 0.45474 Eigenvalues --- 0.45934 0.46244 0.46572 0.47262 0.48710 Eigenvalues --- 0.49250 0.50925 0.51693 0.52294 0.53333 Eigenvalues --- 0.53881 0.54413 0.54900 0.56187 0.57417 Eigenvalues --- 0.60637 0.68065 1.26228 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 30 29 28 27 26 25 RFO step: Lambda=-1.58017533D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.37605 0.62395 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002839 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36467 -0.00000 0.00000 0.00000 0.00000 3.36467 R2 3.20294 0.00000 -0.00000 0.00000 0.00000 3.20294 R3 2.54163 0.00000 0.00000 -0.00000 -0.00000 2.54163 R4 2.57978 -0.00000 0.00000 -0.00000 0.00000 2.57978 R5 1.82667 -0.00000 0.00000 0.00000 0.00000 1.82667 R6 2.66967 0.00000 0.00000 0.00000 0.00000 2.66967 R7 2.56921 0.00000 -0.00000 0.00000 0.00000 2.56921 R8 2.49185 -0.00000 0.00000 0.00000 0.00000 2.49185 R9 2.55390 0.00000 -0.00000 0.00000 -0.00000 2.55390 R10 2.49437 0.00000 0.00000 -0.00000 0.00000 2.49437 R11 2.54709 -0.00000 -0.00000 -0.00000 -0.00000 2.54709 R12 2.71686 0.00000 0.00000 -0.00000 0.00000 2.71686 R13 2.53071 0.00000 0.00000 -0.00000 0.00000 2.53071 R14 2.53788 -0.00000 -0.00000 0.00000 -0.00000 2.53788 R15 2.19713 0.00000 -0.00000 0.00000 0.00000 2.19713 R16 2.04318 0.00000 0.00000 -0.00000 0.00000 2.04318 R17 2.04030 0.00000 -0.00000 0.00000 0.00000 2.04030 R18 2.92436 -0.00000 0.00000 -0.00000 -0.00000 2.92436 R19 2.05596 0.00000 -0.00000 -0.00000 -0.00000 2.05596 R20 2.06545 -0.00000 -0.00000 0.00000 0.00000 2.06545 R21 2.96059 -0.00000 -0.00000 0.00000 -0.00000 2.96059 R22 2.78450 0.00000 0.00000 -0.00000 0.00000 2.78450 R23 2.64056 0.00000 0.00000 -0.00000 0.00000 2.64056 R24 2.63711 -0.00000 0.00000 -0.00000 0.00000 2.63711 R25 2.62504 0.00000 0.00000 -0.00000 -0.00000 2.62504 R26 2.04743 0.00000 -0.00000 -0.00000 -0.00000 2.04743 R27 2.64661 0.00000 0.00000 0.00000 0.00000 2.64661 R28 2.59917 0.00000 0.00000 -0.00000 -0.00000 2.59917 R29 2.05858 0.00000 0.00000 -0.00000 0.00000 2.05858 R30 2.57964 -0.00000 0.00000 -0.00000 -0.00000 2.57964 R31 2.61851 -0.00000 -0.00000 0.00000 0.00000 2.61851 R32 2.04941 -0.00000 -0.00000 0.00000 -0.00000 2.04941 R33 2.64090 -0.00000 -0.00000 -0.00000 -0.00000 2.64090 R34 2.04454 0.00000 0.00000 0.00000 0.00000 2.04454 R35 2.77745 -0.00000 -0.00000 0.00000 -0.00000 2.77745 R36 2.64915 -0.00000 -0.00000 0.00000 -0.00000 2.64915 R37 2.65030 -0.00000 -0.00000 0.00000 -0.00000 2.65030 R38 2.62025 0.00000 0.00000 0.00000 0.00000 2.62025 R39 2.05102 0.00000 0.00000 0.00000 0.00000 2.05102 R40 2.64909 -0.00000 0.00000 -0.00000 -0.00000 2.64909 R41 2.05043 0.00000 0.00000 -0.00000 0.00000 2.05043 R42 2.64974 -0.00000 0.00000 -0.00000 0.00000 2.64974 R43 2.70237 0.00000 0.00000 -0.00000 0.00000 2.70237 R44 2.61925 -0.00000 0.00000 -0.00000 0.00000 2.61925 R45 2.05065 -0.00000 0.00000 -0.00000 -0.00000 2.05065 R46 2.04986 -0.00000 0.00000 0.00000 0.00000 2.04986 A1 1.55088 -0.00000 -0.00000 0.00000 -0.00000 1.55088 A2 1.89524 -0.00000 -0.00000 0.00000 -0.00000 1.89524 A3 1.78660 -0.00000 -0.00000 -0.00000 -0.00000 1.78660 A4 1.78365 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0.08074 D59 3.13975 -0.00000 0.00000 -0.00000 -0.00000 3.13975 D60 -0.06131 0.00000 0.00000 -0.00000 -0.00000 -0.06131 D61 0.07375 -0.00000 -0.00000 0.00000 -0.00000 0.07375 D62 -3.12731 0.00000 -0.00000 -0.00000 -0.00000 -3.12731 D63 -3.10652 0.00000 -0.00000 0.00000 0.00000 -3.10652 D64 0.09826 0.00000 -0.00000 0.00000 0.00000 0.09826 D65 0.09526 -0.00000 -0.00000 0.00000 0.00000 0.09526 D66 -2.98314 -0.00000 -0.00000 0.00000 0.00000 -2.98314 D67 -0.04112 -0.00000 0.00000 -0.00000 -0.00000 -0.04112 D68 3.03426 -0.00000 0.00000 -0.00000 -0.00000 3.03426 D69 3.03389 -0.00000 0.00000 -0.00000 0.00000 3.03389 D70 -0.04630 0.00000 0.00000 0.00000 0.00000 -0.04630 D71 0.07531 0.00000 0.00000 0.00000 0.00000 0.07531 D72 -3.12499 0.00000 -0.00000 0.00000 0.00000 -3.12499 D73 -3.07263 0.00000 0.00000 0.00000 0.00000 -3.07262 D74 0.01026 0.00000 0.00000 0.00000 0.00000 0.01026 D75 0.00932 -0.00000 0.00000 -0.00000 0.00000 0.00932 D76 3.13315 -0.00000 -0.00000 -0.00000 -0.00000 3.13315 D77 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000174 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.546824D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.188521 5.322369 7.766489 2 9 0 -0.089098 7.408601 1.300864 3 9 0 3.018627 10.138005 4.854865 4 8 0 2.704168 5.902174 5.079544 5 1 0 1.751898 5.740689 5.041008 6 7 0 4.800921 6.207055 1.524090 7 7 0 4.796715 8.213446 2.572739 8 7 0 4.682204 7.206990 3.467388 9 7 0 1.888456 7.704208 8.784716 10 7 0 -0.105495 9.175429 15.969558 11 6 0 4.868264 7.561495 1.427252 12 6 0 4.674099 6.022838 2.823615 13 6 0 4.422044 7.484896 4.853775 14 6 0 2.921159 7.294576 5.179197 15 6 0 2.066611 8.088743 4.133484 16 6 0 1.309886 7.388277 3.190493 17 6 0 0.633996 8.094793 2.203766 18 6 0 0.635202 9.495052 2.176568 19 6 0 1.423535 10.150008 3.093817 20 6 0 2.147779 9.478475 4.036144 21 6 0 2.567360 7.821901 6.508834 22 6 0 2.206562 7.097837 7.633822 23 6 0 1.755200 5.482477 9.397243 24 6 0 1.645909 6.824814 9.770343 25 6 0 1.277095 7.307652 11.108642 26 6 0 1.214260 6.443081 12.210374 27 6 0 0.858327 6.919470 13.462956 28 6 0 0.561247 8.279267 13.629804 29 6 0 0.626718 9.153906 12.535804 30 6 0 0.983123 8.667206 11.287916 31 6 0 0.193670 8.774251 14.920103 32 1 0 4.980566 8.082831 0.486720 33 1 0 4.574499 5.080637 3.341352 34 1 0 1.289099 6.305474 3.159171 35 1 0 -0.025424 10.008999 1.479344 36 1 0 2.580472 8.898651 6.637607 37 1 0 1.581231 4.606561 10.008036 38 1 0 1.456783 5.390829 12.101106 39 1 0 0.812840 6.248917 14.314782 40 1 0 0.396698 10.205650 12.671786 41 1 0 1.037384 9.333201 10.433418 42 1 0 4.724835 8.511757 5.047545 43 1 0 4.997056 6.802511 5.484915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165488 0.000000 3 F 5.688320 5.453304 0.000000 4 O 2.796737 4.934580 4.253425 0.000000 5 H 2.791752 4.489975 4.579917 0.966634 0.000000 6 N 6.824577 5.040420 5.451881 4.138910 4.677900 7 N 6.491228 5.112398 3.474712 4.000600 4.634413 8 N 5.315311 5.244025 3.644644 2.866046 3.634971 9 N 2.607678 7.746363 4.758611 4.200121 4.229587 10 N 9.348739 14.774726 11.585468 11.713274 11.605195 11 C 7.237447 4.961330 4.669914 4.558058 5.107476 12 C 5.576806 5.189138 4.878644 2.997400 3.679090 13 C 4.260171 5.742769 3.001428 2.346717 3.194839 14 C 3.334732 4.910816 2.863525 1.412728 1.949573 15 C 4.567978 3.624004 2.371961 2.466291 2.536928 16 C 5.097030 2.351227 3.640184 2.778675 2.516809 17 C 6.406776 1.344974 4.109685 4.166929 3.852461 18 C 7.146420 2.375868 3.642442 5.061291 4.852554 19 C 6.762039 3.608054 2.376080 4.860784 4.831301 20 C 5.584833 4.095089 1.365159 3.766720 3.890697 21 C 2.823629 5.860933 2.881595 2.397277 2.674123 22 C 1.780509 6.743365 4.198175 2.863835 2.961630 23 C 1.694922 8.524244 6.625963 4.440632 4.363882 24 C 2.562654 8.665052 6.084694 4.896403 4.853160 25 C 3.992748 9.902989 7.081918 6.353104 6.284664 26 C 4.685434 11.029432 8.426845 7.304871 7.223726 27 C 6.063818 12.208741 9.440609 8.644282 8.550860 28 C 6.765333 12.376743 9.300171 9.129602 9.034902 29 C 6.313974 11.392206 8.104721 8.395557 8.311922 30 C 5.004135 10.122991 6.905843 7.010797 6.941137 31 C 8.189573 13.690457 10.542733 10.554052 10.451176 32 H 8.271076 5.178698 5.210915 5.570573 6.054045 33 H 5.033207 5.597513 5.503493 2.682233 3.360295 34 H 4.796127 2.563127 4.533756 2.419278 2.018533 35 H 8.148267 2.607294 4.547201 6.105582 5.836335 36 H 3.770649 6.150421 2.214983 3.379605 3.634334 37 H 2.430168 9.298186 7.695333 5.218202 5.097719 38 H 4.396479 11.095331 8.802445 7.149809 7.074919 39 H 6.755082 13.096580 10.463295 9.433291 9.335042 40 H 7.149755 11.719954 8.245200 9.026985 8.944340 41 H 4.952211 9.400882 5.974385 6.573741 6.518800 42 H 4.898749 6.199074 2.364943 3.300612 4.064137 43 H 3.909510 6.613819 3.928952 2.496451 3.443192 6 7 8 9 10 6 N 0.000000 7 N 2.263910 0.000000 8 N 2.188691 1.351466 0.000000 9 N 7.964962 6.877932 6.027125 0.000000 10 N 15.542062 14.297966 13.531484 7.600150 0.000000 11 C 1.359567 1.319962 2.079049 7.939263 15.453858 12 C 1.318630 2.208333 1.347860 6.791285 14.338730 13 C 3.586534 2.423692 1.437701 4.681823 12.120938 14 C 4.251590 3.340008 2.457487 3.772803 11.363543 15 C 4.222101 3.147211 2.839454 4.670500 12.082698 16 C 4.044689 3.636000 3.388520 5.632929 12.980821 17 C 4.624801 4.180723 4.332774 6.710822 13.827930 18 C 5.346950 4.372374 4.824902 6.960273 13.816562 19 C 5.423805 3.924301 4.406794 6.211636 13.002786 20 C 4.904260 3.280048 3.450571 5.075846 12.148063 21 C 5.695980 4.540503 3.755140 2.377899 9.923784 22 C 6.697239 5.793792 4.847668 1.339193 8.896432 23 C 8.472778 7.955052 6.834068 2.308471 7.765011 24 C 8.850786 7.978807 7.006596 1.342990 6.857337 25 C 10.270945 9.277383 8.366222 2.435498 5.387824 26 C 11.274596 10.433225 9.436631 3.712157 4.831039 27 C 12.593177 11.652558 10.705891 4.854164 3.507329 28 C 12.992968 11.840701 11.018474 5.056387 2.592701 29 C 12.139430 10.841402 10.122926 4.214768 3.511020 30 C 10.768483 9.523848 8.773602 2.830725 4.833337 31 C 14.396889 13.189386 12.400320 6.454476 1.162669 32 H 2.151034 2.098175 3.120977 8.863478 16.333403 33 H 2.150006 3.233363 2.132807 6.612728 14.076266 34 H 3.875058 4.035793 3.524329 5.827731 13.201801 35 H 6.144135 5.260470 5.827979 7.895788 14.514392 36 H 6.190568 4.680212 4.162846 2.552578 9.714748 37 H 9.214409 8.867502 7.691446 3.344595 7.698008 38 H 11.123073 10.483896 9.393768 4.066511 5.632835 39 H 13.398073 12.554131 11.556637 5.818630 3.485125 40 H 12.635548 11.194631 10.586712 4.857145 3.491254 41 H 10.164306 8.785026 8.144388 2.469040 5.655078 42 H 4.210958 2.493756 2.049665 4.760634 11.960891 43 H 4.010134 3.242166 2.081622 4.622245 11.899349 11 12 13 14 15 11 C 0.000000 12 C 2.086862 0.000000 13 C 3.456304 2.514497 0.000000 14 C 4.235511 3.199826 1.547507 0.000000 15 C 3.930768 3.575292 2.536043 1.566675 0.000000 16 C 3.975057 3.649240 3.530067 2.561235 1.397325 17 C 4.337789 4.582537 4.663028 3.837272 2.403380 18 C 4.713697 5.365411 5.054537 4.368464 2.802884 19 C 4.619956 5.260485 4.380791 3.839945 2.396511 20 C 4.228731 4.449039 3.132915 2.583428 1.395499 21 C 5.584303 4.610403 2.508515 1.473492 2.442180 22 C 6.769131 5.512028 3.575869 2.564086 3.640583 23 C 8.805353 7.212805 5.636031 4.736568 5.881901 24 C 8.974042 7.620376 5.684653 4.788064 5.792123 25 C 10.329097 9.046108 7.003249 6.153165 7.063022 26 C 11.440206 10.012909 8.092887 7.285327 8.286788 27 C 12.702361 11.338415 9.334763 8.544978 9.479779 28 C 12.960242 11.780524 9.620576 8.829018 9.616784 29 C 11.996934 10.977773 8.729472 7.927246 8.591092 30 C 10.655966 9.605227 7.390684 6.554124 7.259096 31 C 14.331072 13.189751 10.994205 10.223203 10.969457 32 H 1.081204 3.130267 4.443044 5.184770 4.667981 33 H 3.147179 1.079683 2.844491 3.318545 3.995708 34 H 4.169839 3.413313 3.752075 2.778930 2.175743 35 H 5.471853 6.307302 6.126814 5.453381 3.886959 36 H 5.845492 5.215372 2.927823 2.194557 2.681537 37 H 9.652258 7.949062 6.551446 5.686696 6.846280 38 H 11.414077 9.839838 8.105659 7.326764 8.434076 39 H 13.574158 12.124659 10.201209 9.433839 10.421888 40 H 12.386525 11.522957 9.204739 8.425327 8.953910 41 H 9.946135 9.060535 6.782667 5.942342 6.503626 42 H 3.745676 3.338136 1.087967 2.179932 2.842640 43 H 4.130045 2.791901 1.092990 2.155213 3.473942 16 17 18 19 20 16 C 0.000000 17 C 1.389109 0.000000 18 C 2.433464 1.400524 0.000000 19 C 2.765759 2.374757 1.375421 0.000000 20 C 2.405436 2.750223 2.397122 1.365089 0.000000 21 C 3.575004 4.727153 5.030030 4.288444 3.005741 22 C 4.542197 5.740417 6.164206 5.526348 4.314415 23 C 6.508004 7.734818 8.336265 7.850416 6.698022 24 C 6.612475 7.738857 8.112775 7.462061 6.338361 25 C 7.918628 8.962700 9.218390 8.505167 7.449215 26 C 9.069773 10.158596 10.503671 9.843613 8.769442 27 C 10.293065 11.322592 11.578687 10.875426 9.852715 28 C 10.503977 11.427759 11.517823 10.735467 9.797627 29 C 9.535146 10.386183 10.364856 9.527763 8.640787 30 C 8.204309 9.108860 9.155493 8.338821 7.389369 31 C 11.863836 12.742087 12.771539 11.969391 11.080389 32 H 4.611581 4.673442 4.871565 4.870589 4.750885 33 H 4.000708 5.089873 6.030079 5.973975 5.070768 34 H 1.083455 2.131578 3.400956 3.847439 3.402110 35 H 3.402833 2.150304 1.089352 2.173911 3.397278 36 H 3.972180 4.908555 4.903126 3.932283 2.700191 37 H 7.368206 8.600678 9.280313 8.863470 7.727873 38 H 9.132929 10.292995 10.771078 10.187353 9.068073 39 H 11.193525 12.252182 12.566034 11.895441 10.856450 40 H 9.933097 10.681361 10.521950 9.633015 8.841345 41 H 7.504462 8.332080 8.268224 7.395001 6.494551 42 H 4.046322 4.999590 5.092590 4.171271 2.932352 43 H 4.382091 5.610012 6.100879 5.449141 4.168705 21 22 23 24 25 21 C 0.000000 22 C 1.385656 0.000000 23 C 3.804658 2.433674 0.000000 24 C 3.532803 2.225667 1.397504 0.000000 25 C 4.804943 3.603098 2.547300 1.469763 0.000000 26 C 6.019933 4.728446 3.021437 2.507149 1.401871 27 C 7.217687 5.985680 4.404470 3.776856 2.422570 28 C 7.412280 6.328874 5.211730 4.264665 2.795126 29 C 6.470294 5.545518 4.960185 3.756487 2.422486 30 C 5.105289 4.160785 3.783285 2.477241 1.402479 31 C 8.791520 7.742867 6.616353 5.694676 4.225157 32 H 6.492880 7.729577 9.826609 9.944254 11.275719 33 H 4.645006 5.301086 6.692066 7.276725 8.727157 34 H 3.892781 4.635954 6.309367 6.641131 8.012403 35 H 6.066440 7.164791 9.292640 9.037314 10.085496 36 H 1.084502 2.091694 4.468435 3.871464 4.921405 37 H 4.853378 3.497769 1.081925 2.231889 2.932528 38 H 6.198145 4.840731 2.721824 2.743090 2.165983 39 H 8.153861 6.877381 5.065339 4.655920 3.408194 40 H 6.955287 6.189927 5.905635 4.626981 3.408359 41 H 4.475178 3.768497 4.051789 2.664953 2.148543 42 H 2.695545 3.876815 6.075783 5.884758 7.076276 43 H 2.826834 3.534385 5.249613 5.440182 6.761626 26 27 28 29 30 26 C 0.000000 27 C 1.386577 0.000000 28 C 2.410972 1.401836 0.000000 29 C 2.792791 2.430218 1.402182 0.000000 30 C 2.418901 2.793019 2.410999 1.386047 0.000000 31 C 3.717336 2.450563 1.430032 2.452865 3.718531 32 H 12.422476 13.664881 13.867575 12.856268 11.531994 33 H 9.581598 10.937921 11.497377 10.803447 9.429175 34 H 9.052558 10.331048 10.679878 9.822096 8.470413 35 H 11.375746 12.406981 12.286979 11.108636 9.951164 36 H 6.241161 7.312204 7.304227 6.218604 4.922445 37 H 2.890980 4.220025 5.257978 5.289523 4.299379 38 H 1.085354 2.132962 3.388507 3.877979 3.408853 39 H 2.151133 1.085043 2.157502 3.411505 3.878020 40 H 3.877916 3.411457 2.157737 1.085157 2.150767 41 H 3.397300 3.877662 3.399172 2.149610 1.084740 42 H 8.240733 9.397043 9.541735 8.560429 7.277830 43 H 7.724671 8.988432 9.391296 8.622294 7.298190 31 32 33 34 35 31 C 0.000000 32 H 15.222187 0.000000 33 H 12.919053 4.162569 0.000000 34 H 12.067077 4.891617 3.511022 0.000000 35 H 13.499134 5.454847 6.993935 4.273861 0.000000 36 H 8.620443 6.652775 5.423898 4.526779 5.884832 37 H 6.589640 10.690902 7.323188 7.062478 10.222831 38 H 4.581456 12.432131 9.303208 8.990155 11.676741 39 H 2.669663 14.558450 11.658951 11.165916 13.401097 40 H 2.673023 13.190680 11.435768 10.319767 11.202125 41 H 4.599415 10.772600 8.994047 7.883220 9.042218 42 H 10.865899 4.588082 3.834876 4.498657 6.126887 43 H 10.769543 5.159597 2.781774 4.405120 7.179936 36 37 38 39 40 36 H 0.000000 37 H 5.548000 0.000000 38 H 6.589181 2.238639 0.000000 39 H 8.311716 4.672881 2.459947 0.000000 40 H 6.548926 6.312565 4.963060 4.304457 0.000000 41 H 4.120453 4.776802 4.301090 4.962683 2.486350 42 H 2.697457 7.052607 8.376938 10.310472 8.929227 43 H 3.400350 6.078543 7.635468 9.786761 9.186717 41 42 43 41 H 0.000000 42 H 6.578730 0.000000 43 H 6.824300 1.785194 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3404980 0.0578818 0.0550406 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2816.3926377270 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2816.3477156046 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 : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.99D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-15847.chk" B after Tr= -0.000038 0.000022 -0.000012 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1758. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1994 766. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1758. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2821 1294. Error on total polarization charges = 0.00602 SCF Done: E(RAPFD) = -1753.57757939 A.U. after 6 cycles NFock= 6 Conv=0.14D-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 0.000000626 -0.000000001 -0.000000018 2 9 -0.000000618 -0.000000464 0.000000252 3 9 -0.000000821 0.000000231 -0.000000051 4 8 0.000000187 0.000000152 -0.000000089 5 1 0.000000210 -0.000000071 0.000000027 6 7 -0.000000301 0.000000686 -0.000000326 7 7 -0.000000652 0.000000676 -0.000000296 8 7 -0.000000314 0.000000635 -0.000000301 9 7 0.000000185 -0.000000085 0.000000072 10 7 0.000000687 -0.000000639 0.000000286 11 6 -0.000000634 0.000000684 -0.000000314 12 6 -0.000000111 0.000000635 -0.000000322 13 6 -0.000000220 0.000000561 -0.000000259 14 6 -0.000000136 0.000000182 -0.000000115 15 6 -0.000000417 0.000000005 0.000000046 16 6 -0.000000390 -0.000000184 0.000000091 17 6 -0.000000672 -0.000000287 0.000000174 18 6 -0.000000997 -0.000000270 0.000000203 19 6 -0.000001042 -0.000000146 0.000000119 20 6 -0.000000781 0.000000056 0.000000010 21 6 -0.000000100 0.000000105 -0.000000033 22 6 0.000000197 -0.000000025 -0.000000013 23 6 0.000000779 -0.000000114 0.000000023 24 6 0.000000510 -0.000000164 0.000000048 25 6 0.000000557 -0.000000263 0.000000093 26 6 0.000000891 -0.000000291 0.000000053 27 6 0.000000928 -0.000000442 0.000000132 28 6 0.000000625 -0.000000461 0.000000179 29 6 0.000000299 -0.000000394 0.000000152 30 6 0.000000273 -0.000000356 0.000000129 31 6 0.000000631 -0.000000527 0.000000329 32 1 -0.000000863 0.000000736 -0.000000321 33 1 0.000000168 0.000000606 -0.000000310 34 1 -0.000000138 -0.000000160 0.000000087 35 1 -0.000001199 -0.000000450 0.000000282 36 1 -0.000000338 0.000000110 -0.000000031 37 1 0.000001062 -0.000000155 0.000000017 38 1 0.000001116 -0.000000217 0.000000058 39 1 0.000001174 -0.000000412 0.000000157 40 1 0.000000055 -0.000000468 0.000000246 41 1 0.000000001 -0.000000307 0.000000157 42 1 -0.000000435 0.000000621 -0.000000288 43 1 0.000000020 0.000000673 -0.000000335 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001199 RMS 0.000000445 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000097 RMS 0.000000011 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 35 DE= -4.87D-11 DEPred=-1.55D-11 R= 3.15D+00 Trust test= 3.15D+00 RLast= 8.90D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 -1 1 0 1 -1 0 0 Eigenvalues --- 0.00065 0.00270 0.00542 0.00602 0.00970 Eigenvalues --- 0.01203 0.01349 0.01504 0.01578 0.01796 Eigenvalues --- 0.01828 0.01834 0.01962 0.02022 0.02053 Eigenvalues --- 0.02063 0.02123 0.02129 0.02150 0.02161 Eigenvalues --- 0.02167 0.02172 0.02195 0.02201 0.02210 Eigenvalues --- 0.02218 0.02321 0.02402 0.02447 0.02478 Eigenvalues --- 0.02571 0.03491 0.04641 0.05336 0.05505 Eigenvalues --- 0.05766 0.06207 0.06457 0.07309 0.07500 Eigenvalues --- 0.08216 0.08261 0.09327 0.12635 0.14071 Eigenvalues --- 0.15418 0.15763 0.15871 0.15916 0.15978 Eigenvalues --- 0.15991 0.16006 0.16016 0.16032 0.16171 Eigenvalues --- 0.16275 0.16434 0.19611 0.21702 0.22057 Eigenvalues --- 0.22931 0.23136 0.23294 0.23538 0.23663 Eigenvalues --- 0.23985 0.24517 0.24796 0.24929 0.24955 Eigenvalues --- 0.25018 0.25100 0.25872 0.26093 0.26344 Eigenvalues --- 0.27411 0.30110 0.32762 0.34106 0.34423 Eigenvalues --- 0.34606 0.34904 0.35069 0.35273 0.35300 Eigenvalues --- 0.35321 0.35400 0.35474 0.35565 0.35788 Eigenvalues --- 0.35976 0.36165 0.36732 0.37893 0.40009 Eigenvalues --- 0.40702 0.41252 0.41529 0.42206 0.42358 Eigenvalues --- 0.42941 0.43951 0.44680 0.45096 0.45471 Eigenvalues --- 0.45890 0.46251 0.46571 0.47217 0.48715 Eigenvalues --- 0.49189 0.50886 0.51671 0.52294 0.53281 Eigenvalues --- 0.53904 0.54415 0.54813 0.56174 0.57454 Eigenvalues --- 0.60581 0.68028 1.26221 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 35 34 33 32 31 30 29 28 27 26 RFO step: Lambda=-7.16181574D-14. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.94817 0.05183 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000153 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36467 -0.00000 -0.00000 -0.00000 -0.00000 3.36467 R2 3.20294 -0.00000 -0.00000 -0.00000 -0.00000 3.20294 R3 2.54163 0.00000 0.00000 0.00000 0.00000 2.54163 R4 2.57978 0.00000 -0.00000 0.00000 0.00000 2.57978 R5 1.82667 0.00000 -0.00000 0.00000 0.00000 1.82667 R6 2.66967 -0.00000 -0.00000 0.00000 0.00000 2.66967 R7 2.56921 -0.00000 -0.00000 -0.00000 -0.00000 2.56921 R8 2.49185 -0.00000 -0.00000 -0.00000 -0.00000 2.49185 R9 2.55390 -0.00000 0.00000 -0.00000 -0.00000 2.55390 R10 2.49437 0.00000 -0.00000 0.00000 0.00000 2.49437 R11 2.54709 0.00000 0.00000 0.00000 0.00000 2.54709 R12 2.71686 0.00000 -0.00000 0.00000 0.00000 2.71686 R13 2.53071 0.00000 -0.00000 0.00000 0.00000 2.53071 R14 2.53788 -0.00000 0.00000 -0.00000 -0.00000 2.53788 R15 2.19713 0.00000 -0.00000 0.00000 0.00000 2.19713 R16 2.04318 -0.00000 -0.00000 -0.00000 -0.00000 2.04318 R17 2.04030 0.00000 -0.00000 0.00000 0.00000 2.04030 R18 2.92436 -0.00000 0.00000 -0.00000 0.00000 2.92436 R19 2.05596 -0.00000 0.00000 -0.00000 0.00000 2.05596 R20 2.06545 0.00000 -0.00000 0.00000 0.00000 2.06545 R21 2.96059 -0.00000 0.00000 -0.00000 -0.00000 2.96059 R22 2.78450 0.00000 -0.00000 0.00000 0.00000 2.78450 R23 2.64056 0.00000 -0.00000 0.00000 0.00000 2.64056 R24 2.63711 0.00000 -0.00000 0.00000 0.00000 2.63711 R25 2.62504 0.00000 0.00000 0.00000 0.00000 2.62504 R26 2.04743 0.00000 0.00000 0.00000 0.00000 2.04743 R27 2.64661 0.00000 -0.00000 0.00000 0.00000 2.64661 R28 2.59917 0.00000 0.00000 0.00000 0.00000 2.59917 R29 2.05858 0.00000 -0.00000 0.00000 0.00000 2.05858 R30 2.57964 -0.00000 0.00000 -0.00000 -0.00000 2.57964 R31 2.61851 0.00000 -0.00000 0.00000 0.00000 2.61851 R32 2.04941 0.00000 0.00000 0.00000 0.00000 2.04941 R33 2.64090 -0.00000 0.00000 -0.00000 -0.00000 2.64090 R34 2.04454 -0.00000 -0.00000 -0.00000 -0.00000 2.04454 R35 2.77745 -0.00000 0.00000 -0.00000 -0.00000 2.77745 R36 2.64915 -0.00000 0.00000 -0.00000 -0.00000 2.64915 R37 2.65030 -0.00000 0.00000 -0.00000 -0.00000 2.65030 R38 2.62025 0.00000 -0.00000 0.00000 0.00000 2.62025 R39 2.05102 -0.00000 -0.00000 -0.00000 -0.00000 2.05102 R40 2.64909 0.00000 0.00000 0.00000 0.00000 2.64909 R41 2.05043 0.00000 -0.00000 0.00000 0.00000 2.05043 R42 2.64974 0.00000 -0.00000 0.00000 0.00000 2.64974 R43 2.70237 0.00000 -0.00000 0.00000 0.00000 2.70237 R44 2.61925 0.00000 -0.00000 0.00000 0.00000 2.61925 R45 2.05065 0.00000 0.00000 0.00000 0.00000 2.05065 R46 2.04986 -0.00000 -0.00000 -0.00000 -0.00000 2.04986 A1 1.55088 -0.00000 0.00000 -0.00000 -0.00000 1.55088 A2 1.89524 -0.00000 0.00000 -0.00000 -0.00000 1.89524 A3 1.78660 -0.00000 0.00000 -0.00000 -0.00000 1.78660 A4 1.78365 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-0.01183 0.00000 0.00000 -0.00000 0.00000 -0.01183 D95 -0.00253 0.00000 0.00000 0.00000 0.00000 -0.00253 D96 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D97 3.13393 -0.00000 0.00000 -0.00000 0.00000 3.13393 D98 -0.00522 0.00000 0.00000 -0.00000 0.00000 -0.00522 D99 0.00293 0.00000 -0.00000 -0.00000 -0.00000 0.00293 D100 -3.14033 -0.00000 -0.00000 -0.00000 -0.00000 -3.14033 D101 -3.14111 -0.00000 -0.00000 -0.00000 -0.00000 -3.14111 D102 -0.00118 -0.00000 -0.00000 -0.00000 -0.00000 -0.00118 D103 0.00159 -0.00000 -0.00000 -0.00000 -0.00000 0.00159 D104 3.14145 -0.00000 0.00000 -0.00000 -0.00000 3.14145 D105 -3.13832 -0.00000 -0.00000 0.00000 -0.00000 -3.13832 D106 0.00154 0.00000 -0.00000 -0.00000 -0.00000 0.00154 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000009 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-8.371943D-14 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.188521 5.322369 7.766489 2 9 0 -0.089098 7.408600 1.300863 3 9 0 3.018625 10.138005 4.854865 4 8 0 2.704168 5.902174 5.079544 5 1 0 1.751898 5.740689 5.041008 6 7 0 4.800922 6.207055 1.524091 7 7 0 4.796714 8.213446 2.572740 8 7 0 4.682204 7.206991 3.467388 9 7 0 1.888455 7.704208 8.784716 10 7 0 -0.105493 9.175429 15.969559 11 6 0 4.868265 7.561496 1.427253 12 6 0 4.674099 6.022839 2.823616 13 6 0 4.422044 7.484897 4.853775 14 6 0 2.921158 7.294577 5.179197 15 6 0 2.066610 8.088743 4.133483 16 6 0 1.309886 7.388276 3.190493 17 6 0 0.633996 8.094792 2.203765 18 6 0 0.635201 9.495052 2.176566 19 6 0 1.423534 10.150007 3.093816 20 6 0 2.147778 9.478475 4.036144 21 6 0 2.567359 7.821901 6.508834 22 6 0 2.206561 7.097837 7.633821 23 6 0 1.755200 5.482477 9.397243 24 6 0 1.645909 6.824814 9.770343 25 6 0 1.277095 7.307652 11.108643 26 6 0 1.214257 6.443081 12.210374 27 6 0 0.858325 6.919469 13.462956 28 6 0 0.561247 8.279267 13.629805 29 6 0 0.626721 9.153906 12.535805 30 6 0 0.983125 8.667207 11.287917 31 6 0 0.193671 8.774251 14.920104 32 1 0 4.980566 8.082831 0.486721 33 1 0 4.574500 5.080637 3.341353 34 1 0 1.289099 6.305473 3.159171 35 1 0 -0.025424 10.008998 1.479342 36 1 0 2.580471 8.898651 6.637607 37 1 0 1.581232 4.606561 10.008036 38 1 0 1.456779 5.390828 12.101105 39 1 0 0.812836 6.248916 14.314782 40 1 0 0.396702 10.205651 12.671787 41 1 0 1.037388 9.333202 10.433419 42 1 0 4.724833 8.511758 5.047545 43 1 0 4.997056 6.802512 5.484916 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165489 0.000000 3 F 5.688320 5.453304 0.000000 4 O 2.796737 4.934580 4.253425 0.000000 5 H 2.791752 4.489975 4.579917 0.966634 0.000000 6 N 6.824577 5.040420 5.451882 4.138910 4.677901 7 N 6.491227 5.112397 3.474713 4.000600 4.634413 8 N 5.315310 5.244025 3.644645 2.866046 3.634971 9 N 2.607678 7.746364 4.758611 4.200121 4.229587 10 N 9.348739 14.774728 11.585468 11.713275 11.605195 11 C 7.237447 4.961330 4.669914 4.558058 5.107476 12 C 5.576805 5.189138 4.878644 2.997400 3.679090 13 C 4.260170 5.742769 3.001428 2.346717 3.194839 14 C 3.334732 4.910816 2.863525 1.412728 1.949573 15 C 4.567978 3.624005 2.371961 2.466291 2.536928 16 C 5.097030 2.351227 3.640184 2.778675 2.516809 17 C 6.406777 1.344974 4.109685 4.166929 3.852461 18 C 7.146420 2.375868 3.642442 5.061291 4.852554 19 C 6.762039 3.608054 2.376080 4.860784 4.831301 20 C 5.584833 4.095090 1.365159 3.766720 3.890697 21 C 2.823629 5.860933 2.881595 2.397277 2.674123 22 C 1.780509 6.743366 4.198175 2.863835 2.961630 23 C 1.694922 8.524245 6.625963 4.440632 4.363882 24 C 2.562654 8.665053 6.084694 4.896403 4.853161 25 C 3.992748 9.902990 7.081918 6.353104 6.284664 26 C 4.685434 11.029432 8.426845 7.304871 7.223726 27 C 6.063818 12.208741 9.440609 8.644282 8.550860 28 C 6.765333 12.376745 9.300171 9.129602 9.034902 29 C 6.313974 11.392209 8.104720 8.395557 8.311923 30 C 5.004135 10.122993 6.905842 7.010797 6.941137 31 C 8.189573 13.690459 10.542732 10.554052 10.451177 32 H 8.271076 5.178698 5.210916 5.570573 6.054045 33 H 5.033206 5.597513 5.503493 2.682233 3.360295 34 H 4.796128 2.563127 4.533756 2.419277 2.018533 35 H 8.148268 2.607294 4.547201 6.105582 5.836335 36 H 3.770649 6.150421 2.214982 3.379605 3.634334 37 H 2.430167 9.298187 7.695333 5.218202 5.097719 38 H 4.396479 11.095331 8.802446 7.149809 7.074918 39 H 6.755082 13.096581 10.463295 9.433291 9.335042 40 H 7.149755 11.719958 8.245200 9.026985 8.944341 41 H 4.952211 9.400885 5.974384 6.573741 6.518801 42 H 4.898749 6.199074 2.364943 3.300612 4.064137 43 H 3.909510 6.613819 3.928952 2.496452 3.443192 6 7 8 9 10 6 N 0.000000 7 N 2.263910 0.000000 8 N 2.188691 1.351466 0.000000 9 N 7.964962 6.877932 6.027125 0.000000 10 N 15.542062 14.297965 13.531484 7.600150 0.000000 11 C 1.359567 1.319962 2.079049 7.939264 15.453857 12 C 1.318630 2.208333 1.347860 6.791284 14.338729 13 C 3.586534 2.423692 1.437701 4.681823 12.120938 14 C 4.251590 3.340008 2.457487 3.772803 11.363543 15 C 4.222101 3.147211 2.839454 4.670501 12.082698 16 C 4.044689 3.636000 3.388520 5.632930 12.980822 17 C 4.624801 4.180723 4.332774 6.710823 13.827932 18 C 5.346950 4.372374 4.824902 6.960274 13.816563 19 C 5.423805 3.924301 4.406794 6.211637 13.002787 20 C 4.904261 3.280048 3.450571 5.075846 12.148064 21 C 5.695980 4.540503 3.755140 2.377899 9.923784 22 C 6.697239 5.793792 4.847668 1.339193 8.896432 23 C 8.472778 7.955052 6.834068 2.308471 7.765012 24 C 8.850786 7.978807 7.006596 1.342990 6.857337 25 C 10.270945 9.277382 8.366222 2.435498 5.387824 26 C 11.274596 10.433225 9.436631 3.712157 4.831039 27 C 12.593177 11.652558 10.705891 4.854164 3.507329 28 C 12.992968 11.840701 11.018474 5.056387 2.592701 29 C 12.139429 10.841402 10.122925 4.214767 3.511020 30 C 10.768483 9.523848 8.773601 2.830724 4.833337 31 C 14.396889 13.189386 12.400319 6.454476 1.162669 32 H 2.151034 2.098175 3.120977 8.863478 16.333403 33 H 2.150006 3.233363 2.132807 6.612728 14.076265 34 H 3.875058 4.035793 3.524329 5.827731 13.201802 35 H 6.144135 5.260470 5.827979 7.895789 14.514394 36 H 6.190569 4.680213 4.162846 2.552578 9.714748 37 H 9.214408 8.867501 7.691446 3.344595 7.698009 38 H 11.123073 10.483897 9.393769 4.066511 5.632835 39 H 13.398073 12.554131 11.556637 5.818630 3.485125 40 H 12.635547 11.194630 10.586711 4.857145 3.491254 41 H 10.164306 8.785025 8.144387 2.469039 5.655078 42 H 4.210958 2.493756 2.049665 4.760633 11.960890 43 H 4.010134 3.242166 2.081622 4.622244 11.899348 11 12 13 14 15 11 C 0.000000 12 C 2.086862 0.000000 13 C 3.456304 2.514497 0.000000 14 C 4.235512 3.199826 1.547507 0.000000 15 C 3.930769 3.575292 2.536043 1.566675 0.000000 16 C 3.975057 3.649240 3.530066 2.561235 1.397325 17 C 4.337789 4.582537 4.663028 3.837272 2.403380 18 C 4.713697 5.365411 5.054537 4.368464 2.802884 19 C 4.619956 5.260485 4.380791 3.839945 2.396511 20 C 4.228731 4.449039 3.132915 2.583428 1.395499 21 C 5.584303 4.610403 2.508515 1.473492 2.442180 22 C 6.769131 5.512027 3.575868 2.564086 3.640584 23 C 8.805353 7.212804 5.636031 4.736568 5.881902 24 C 8.974042 7.620375 5.684652 4.788064 5.792123 25 C 10.329097 9.046107 7.003248 6.153165 7.063022 26 C 11.440206 10.012909 8.092887 7.285327 8.286789 27 C 12.702361 11.338415 9.334763 8.544978 9.479779 28 C 12.960242 11.780524 9.620575 8.829018 9.616784 29 C 11.996933 10.977772 8.729470 7.927246 8.591092 30 C 10.655966 9.605226 7.390683 6.554124 7.259096 31 C 14.331072 13.189751 10.994204 10.223203 10.969457 32 H 1.081204 3.130267 4.443044 5.184770 4.667982 33 H 3.147179 1.079683 2.844491 3.318545 3.995708 34 H 4.169839 3.413313 3.752075 2.778930 2.175743 35 H 5.471853 6.307302 6.126814 5.453381 3.886959 36 H 5.845492 5.215372 2.927823 2.194557 2.681537 37 H 9.652257 7.949061 6.551445 5.686696 6.846280 38 H 11.414078 9.839838 8.105659 7.326764 8.434076 39 H 13.574158 12.124659 10.201209 9.433839 10.421888 40 H 12.386524 11.522956 9.204737 8.425327 8.953911 41 H 9.946134 9.060534 6.782665 5.942342 6.503627 42 H 3.745676 3.338136 1.087967 2.179932 2.842639 43 H 4.130045 2.791901 1.092990 2.155213 3.473942 16 17 18 19 20 16 C 0.000000 17 C 1.389109 0.000000 18 C 2.433464 1.400524 0.000000 19 C 2.765759 2.374757 1.375421 0.000000 20 C 2.405436 2.750223 2.397122 1.365089 0.000000 21 C 3.575004 4.727153 5.030030 4.288445 3.005741 22 C 4.542197 5.740418 6.164207 5.526348 4.314415 23 C 6.508005 7.734819 8.336266 7.850416 6.698023 24 C 6.612475 7.738857 8.112776 7.462062 6.338361 25 C 7.918628 8.962701 9.218391 8.505167 7.449215 26 C 9.069774 10.158596 10.503672 9.843613 8.769442 27 C 10.293065 11.322592 11.578687 10.875427 9.852715 28 C 10.503978 11.427761 11.517824 10.735468 9.797628 29 C 9.535147 10.386185 10.364858 9.527764 8.640787 30 C 8.204311 9.108862 9.155495 8.338822 7.389370 31 C 11.863837 12.742089 12.771540 11.969392 11.080390 32 H 4.611581 4.673442 4.871565 4.870590 4.750886 33 H 4.000708 5.089874 6.030079 5.973975 5.070768 34 H 1.083455 2.131578 3.400956 3.847439 3.402110 35 H 3.402833 2.150304 1.089352 2.173911 3.397278 36 H 3.972180 4.908555 4.903127 3.932283 2.700191 37 H 7.368207 8.600678 9.280314 8.863470 7.727873 38 H 9.132929 10.292995 10.771078 10.187353 9.068073 39 H 11.193525 12.252182 12.566034 11.895442 10.856451 40 H 9.933099 10.681363 10.521952 9.633016 8.841345 41 H 7.504464 8.332082 8.268226 7.395002 6.494552 42 H 4.046322 4.999590 5.092590 4.171270 2.932352 43 H 4.382091 5.610012 6.100879 5.449141 4.168705 21 22 23 24 25 21 C 0.000000 22 C 1.385656 0.000000 23 C 3.804658 2.433674 0.000000 24 C 3.532803 2.225667 1.397504 0.000000 25 C 4.804943 3.603098 2.547300 1.469763 0.000000 26 C 6.019933 4.728446 3.021437 2.507149 1.401871 27 C 7.217687 5.985680 4.404470 3.776856 2.422570 28 C 7.412280 6.328874 5.211730 4.264665 2.795127 29 C 6.470294 5.545517 4.960185 3.756487 2.422486 30 C 5.105289 4.160785 3.783286 2.477241 1.402479 31 C 8.791520 7.742868 6.616354 5.694676 4.225157 32 H 6.492881 7.729577 9.826609 9.944254 11.275719 33 H 4.645006 5.301086 6.692065 7.276724 8.727157 34 H 3.892781 4.635955 6.309368 6.641131 8.012403 35 H 6.066440 7.164791 9.292641 9.037315 10.085497 36 H 1.084502 2.091694 4.468435 3.871464 4.921405 37 H 4.853378 3.497769 1.081925 2.231889 2.932528 38 H 6.198146 4.840731 2.721824 2.743090 2.165983 39 H 8.153862 6.877381 5.065339 4.655920 3.408194 40 H 6.955286 6.189927 5.905635 4.626981 3.408359 41 H 4.475177 3.768497 4.051789 2.664953 2.148543 42 H 2.695545 3.876815 6.075783 5.884758 7.076276 43 H 2.826834 3.534384 5.249612 5.440181 6.761625 26 27 28 29 30 26 C 0.000000 27 C 1.386577 0.000000 28 C 2.410972 1.401836 0.000000 29 C 2.792791 2.430218 1.402183 0.000000 30 C 2.418901 2.793019 2.410999 1.386047 0.000000 31 C 3.717336 2.450563 1.430032 2.452865 3.718531 32 H 12.422476 13.664881 13.867575 12.856267 11.531993 33 H 9.581598 10.937921 11.497377 10.803446 9.429175 34 H 9.052558 10.331048 10.679879 9.822097 8.470414 35 H 11.375747 12.406982 12.286981 11.108639 9.951166 36 H 6.241161 7.312204 7.304227 6.218604 4.922444 37 H 2.890980 4.220025 5.257979 5.289523 4.299380 38 H 1.085354 2.132962 3.388507 3.877979 3.408853 39 H 2.151133 1.085043 2.157502 3.411505 3.878020 40 H 3.877916 3.411457 2.157737 1.085157 2.150767 41 H 3.397300 3.877662 3.399172 2.149610 1.084740 42 H 8.240733 9.397043 9.541734 8.560428 7.277828 43 H 7.724671 8.988431 9.391295 8.622292 7.298188 31 32 33 34 35 31 C 0.000000 32 H 15.222187 0.000000 33 H 12.919052 4.162569 0.000000 34 H 12.067078 4.891617 3.511022 0.000000 35 H 13.499136 5.454847 6.993935 4.273862 0.000000 36 H 8.620443 6.652776 5.423898 4.526779 5.884833 37 H 6.589641 10.690902 7.323187 7.062479 10.222832 38 H 4.581457 12.432132 9.303208 8.990155 11.676741 39 H 2.669663 14.558451 11.658951 11.165916 13.401097 40 H 2.673024 13.190679 11.435767 10.319769 11.202128 41 H 4.599415 10.772599 8.994046 7.883222 9.042221 42 H 10.865898 4.588082 3.834876 4.498657 6.126887 43 H 10.769541 5.159597 2.781774 4.405120 7.179936 36 37 38 39 40 36 H 0.000000 37 H 5.548000 0.000000 38 H 6.589182 2.238638 0.000000 39 H 8.311717 4.672881 2.459947 0.000000 40 H 6.548925 6.312565 4.963060 4.304458 0.000000 41 H 4.120452 4.776803 4.301090 4.962683 2.486350 42 H 2.697457 7.052607 8.376939 10.310473 8.929225 43 H 3.400350 6.078542 7.635468 9.786761 9.186714 41 42 43 41 H 0.000000 42 H 6.578728 0.000000 43 H 6.824298 1.785194 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3404980 0.0578818 0.0550406 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2816.3926132395 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2816.3476911182 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 : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.99D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-15847.chk" B after Tr= 0.000001 -0.000001 0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 1653. Iteration 1 A*A^-1 deviation from orthogonality is 2.40D-15 for 1919 1792. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 1653. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 3415 2619. Error on total polarization charges = 0.00602 SCF Done: E(RAPFD) = -1753.57757939 A.U. after 1 cycles NFock= 1 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 0.000000635 -0.000000017 -0.000000068 2 9 -0.000000606 -0.000000428 0.000000295 3 9 -0.000000788 0.000000240 -0.000000061 4 8 0.000000188 0.000000163 -0.000000085 5 1 0.000000199 -0.000000078 0.000000028 6 7 -0.000000344 0.000000692 -0.000000338 7 7 -0.000000623 0.000000650 -0.000000296 8 7 -0.000000300 0.000000637 -0.000000309 9 7 0.000000205 -0.000000018 0.000000010 10 7 0.000000654 -0.000000653 0.000000264 11 6 -0.000000643 0.000000714 -0.000000311 12 6 -0.000000107 0.000000638 -0.000000296 13 6 -0.000000212 0.000000530 -0.000000274 14 6 -0.000000109 0.000000200 -0.000000134 15 6 -0.000000473 0.000000003 -0.000000023 16 6 -0.000000408 -0.000000127 0.000000076 17 6 -0.000000626 -0.000000253 0.000000218 18 6 -0.000000958 -0.000000238 0.000000264 19 6 -0.000001075 -0.000000340 0.000000064 20 6 -0.000000848 0.000000090 -0.000000027 21 6 -0.000000076 0.000000111 -0.000000082 22 6 0.000000189 -0.000000023 0.000000013 23 6 0.000000770 -0.000000156 0.000000044 24 6 0.000000521 -0.000000182 0.000000055 25 6 0.000000558 -0.000000257 0.000000119 26 6 0.000000922 -0.000000284 0.000000164 27 6 0.000000949 -0.000000321 0.000000161 28 6 0.000000622 -0.000000473 0.000000200 29 6 0.000000233 -0.000000462 0.000000241 30 6 0.000000209 -0.000000299 0.000000152 31 6 0.000000691 -0.000000567 0.000000209 32 1 -0.000000867 0.000000734 -0.000000320 33 1 0.000000168 0.000000600 -0.000000310 34 1 -0.000000139 -0.000000147 0.000000092 35 1 -0.000001182 -0.000000464 0.000000312 36 1 -0.000000333 0.000000121 -0.000000025 37 1 0.000001043 -0.000000204 0.000000052 38 1 0.000001152 -0.000000239 0.000000053 39 1 0.000001201 -0.000000398 0.000000135 40 1 0.000000034 -0.000000492 0.000000226 41 1 -0.000000018 -0.000000304 0.000000130 42 1 -0.000000426 0.000000629 -0.000000281 43 1 0.000000021 0.000000674 -0.000000335 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001201 RMS 0.000000448 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000238 RMS 0.000000055 Search for a local minimum. Step number 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 36 Trust test= 0.00D+00 RLast= 4.89D-06 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 -1 1 0 1 -1 0 0 Eigenvalues --- 0.00016 0.00255 0.00574 0.00669 0.01015 Eigenvalues --- 0.01294 0.01358 0.01505 0.01592 0.01795 Eigenvalues --- 0.01825 0.01846 0.02013 0.02032 0.02056 Eigenvalues --- 0.02066 0.02124 0.02128 0.02149 0.02163 Eigenvalues --- 0.02171 0.02176 0.02196 0.02201 0.02216 Eigenvalues --- 0.02315 0.02352 0.02404 0.02466 0.02478 Eigenvalues --- 0.02573 0.03599 0.04663 0.05381 0.05518 Eigenvalues --- 0.05816 0.06221 0.06458 0.07413 0.07670 Eigenvalues --- 0.08216 0.08286 0.09376 0.12675 0.14093 Eigenvalues --- 0.15556 0.15792 0.15878 0.15963 0.15978 Eigenvalues --- 0.15992 0.16006 0.16016 0.16055 0.16180 Eigenvalues --- 0.16294 0.16551 0.19833 0.21958 0.22063 Eigenvalues --- 0.22974 0.23166 0.23437 0.23641 0.23801 Eigenvalues --- 0.23996 0.24550 0.24855 0.24940 0.24963 Eigenvalues --- 0.25098 0.25109 0.25879 0.26147 0.26642 Eigenvalues --- 0.27448 0.30247 0.32765 0.34189 0.34445 Eigenvalues --- 0.34702 0.34903 0.35096 0.35275 0.35303 Eigenvalues --- 0.35326 0.35406 0.35477 0.35571 0.35811 Eigenvalues --- 0.35983 0.36219 0.36749 0.38694 0.40352 Eigenvalues --- 0.40821 0.41319 0.41563 0.42219 0.42365 Eigenvalues --- 0.43201 0.44008 0.44687 0.45245 0.45480 Eigenvalues --- 0.45897 0.46255 0.46592 0.47276 0.48722 Eigenvalues --- 0.49707 0.50884 0.51702 0.52300 0.53264 Eigenvalues --- 0.54021 0.54428 0.55236 0.56191 0.57656 Eigenvalues --- 0.60720 0.68174 1.26231 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 36 35 34 33 32 31 30 29 28 27 RFO step: Lambda=-7.91698812D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.02600 0.97400 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000147 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36467 0.00000 0.00000 -0.00000 0.00000 3.36467 R2 3.20294 0.00000 0.00000 -0.00000 0.00000 3.20294 R3 2.54163 -0.00000 -0.00000 0.00000 -0.00000 2.54163 R4 2.57978 0.00000 -0.00000 0.00000 0.00000 2.57978 R5 1.82667 0.00000 -0.00000 0.00000 0.00000 1.82667 R6 2.66967 -0.00000 -0.00000 -0.00000 -0.00000 2.66967 R7 2.56921 0.00000 0.00000 -0.00000 -0.00000 2.56921 R8 2.49185 0.00000 0.00000 -0.00000 0.00000 2.49185 R9 2.55390 -0.00000 0.00000 -0.00000 -0.00000 2.55390 R10 2.49437 -0.00000 -0.00000 0.00000 -0.00000 2.49437 R11 2.54709 -0.00000 -0.00000 0.00000 -0.00000 2.54709 R12 2.71686 -0.00000 -0.00000 0.00000 0.00000 2.71686 R13 2.53071 0.00000 -0.00000 0.00000 0.00000 2.53071 R14 2.53788 0.00000 0.00000 -0.00000 0.00000 2.53788 R15 2.19713 -0.00000 -0.00000 0.00000 -0.00000 2.19713 R16 2.04318 -0.00000 0.00000 -0.00000 -0.00000 2.04318 R17 2.04030 0.00000 -0.00000 0.00000 0.00000 2.04030 R18 2.92436 -0.00000 -0.00000 -0.00000 -0.00000 2.92436 R19 2.05596 0.00000 -0.00000 -0.00000 -0.00000 2.05596 R20 2.06545 0.00000 -0.00000 0.00000 0.00000 2.06545 R21 2.96059 0.00000 0.00000 -0.00000 0.00000 2.96059 R22 2.78450 0.00000 -0.00000 0.00000 0.00000 2.78450 R23 2.64056 -0.00000 -0.00000 0.00000 0.00000 2.64056 R24 2.63711 -0.00000 -0.00000 0.00000 0.00000 2.63711 R25 2.62504 -0.00000 -0.00000 0.00000 -0.00000 2.62504 R26 2.04743 -0.00000 -0.00000 0.00000 -0.00000 2.04743 R27 2.64661 -0.00000 -0.00000 0.00000 0.00000 2.64661 R28 2.59917 -0.00000 -0.00000 -0.00000 -0.00000 2.59917 R29 2.05858 -0.00000 -0.00000 -0.00000 -0.00000 2.05858 R30 2.57964 -0.00000 0.00000 -0.00000 -0.00000 2.57964 R31 2.61851 0.00000 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1.78365 0.00000 0.00000 -0.00000 0.00000 1.78365 A5 1.91622 0.00000 0.00000 -0.00000 -0.00000 1.91622 A6 2.10568 0.00000 -0.00000 0.00000 -0.00000 2.10568 A7 2.25146 -0.00000 -0.00000 0.00000 -0.00000 2.25146 A8 1.95749 -0.00000 0.00000 -0.00000 -0.00000 1.95749 A9 2.01258 -0.00000 -0.00000 0.00000 -0.00000 2.01258 A10 2.15013 -0.00000 0.00000 -0.00000 0.00000 2.15013 A11 2.12044 0.00000 0.00000 -0.00000 0.00000 2.12044 A12 1.92559 -0.00000 -0.00000 0.00000 -0.00000 1.92559 A13 2.21851 0.00000 -0.00000 0.00000 -0.00000 2.21851 A14 2.13909 0.00000 0.00000 -0.00000 0.00000 2.13909 A15 1.93319 -0.00000 -0.00000 -0.00000 -0.00000 1.93319 A16 1.87950 0.00000 0.00000 0.00000 0.00000 1.87950 A17 1.91873 0.00000 -0.00000 0.00000 -0.00000 1.91873 A18 1.92682 0.00000 0.00000 -0.00000 0.00000 1.92682 A19 1.88812 0.00000 0.00000 -0.00000 -0.00000 1.88812 A20 1.91772 -0.00000 -0.00000 0.00000 -0.00000 1.91772 A21 1.82901 -0.00000 -0.00000 0.00000 -0.00000 1.82901 A22 1.94847 0.00000 0.00000 0.00000 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0.00000 0.00000 0.08074 D59 3.13975 0.00000 -0.00000 0.00000 0.00000 3.13975 D60 -0.06131 0.00000 -0.00000 0.00000 -0.00000 -0.06131 D61 0.07375 0.00000 0.00000 -0.00000 0.00000 0.07375 D62 -3.12731 -0.00000 0.00000 -0.00000 -0.00000 -3.12731 D63 -3.10652 -0.00000 0.00000 -0.00000 0.00000 -3.10652 D64 0.09826 -0.00000 0.00000 -0.00000 0.00000 0.09826 D65 0.09526 0.00000 0.00000 0.00000 0.00000 0.09526 D66 -2.98314 0.00000 0.00000 0.00000 0.00000 -2.98314 D67 -0.04112 -0.00000 -0.00000 -0.00000 -0.00000 -0.04112 D68 3.03426 -0.00000 -0.00000 -0.00000 -0.00000 3.03426 D69 3.03389 -0.00000 -0.00000 0.00000 -0.00000 3.03389 D70 -0.04630 0.00000 0.00000 -0.00000 0.00000 -0.04630 D71 0.07531 0.00000 0.00000 -0.00000 0.00000 0.07531 D72 -3.12499 0.00000 0.00000 -0.00000 0.00000 -3.12499 D73 -3.07262 0.00000 0.00000 -0.00000 0.00000 -3.07262 D74 0.01026 0.00000 0.00000 -0.00000 0.00000 0.01026 D75 0.00932 -0.00000 0.00000 -0.00000 -0.00000 0.00932 D76 3.13315 -0.00000 -0.00000 0.00000 -0.00000 3.13315 D77 -3.11082 0.00000 0.00000 -0.00000 0.00000 -3.11081 D78 0.01301 -0.00000 0.00000 -0.00000 0.00000 0.01301 D79 -2.96998 0.00000 0.00000 0.00000 0.00000 -2.96998 D80 0.16967 0.00000 0.00000 0.00000 0.00000 0.16967 D81 0.19022 0.00000 0.00000 -0.00000 0.00000 0.19023 D82 -2.95332 0.00000 0.00000 -0.00000 0.00000 -2.95332 D83 -3.13669 0.00000 0.00000 -0.00000 0.00000 -3.13669 D84 0.01976 0.00000 0.00000 0.00000 0.00000 0.01976 D85 0.00685 -0.00000 0.00000 0.00000 0.00000 0.00685 D86 -3.11989 0.00000 0.00000 0.00000 0.00000 -3.11989 D87 3.13706 -0.00000 -0.00000 0.00000 -0.00000 3.13706 D88 -0.00283 -0.00000 -0.00000 0.00000 -0.00000 -0.00283 D89 -0.00643 -0.00000 -0.00000 -0.00000 -0.00000 -0.00643 D90 3.13686 0.00000 -0.00000 0.00000 -0.00000 3.13686 D91 -0.00241 0.00000 0.00000 -0.00000 -0.00000 -0.00241 D92 -3.13883 0.00000 -0.00000 0.00000 0.00000 -3.13883 D93 3.12459 0.00000 -0.00000 -0.00000 -0.00000 3.12459 D94 -0.01183 -0.00000 -0.00000 0.00000 -0.00000 -0.01183 D95 -0.00253 -0.00000 -0.00000 -0.00000 -0.00000 -0.00253 D96 3.14151 -0.00000 -0.00000 0.00000 -0.00000 3.14151 D97 3.13393 -0.00000 -0.00000 -0.00000 -0.00000 3.13393 D98 -0.00522 -0.00000 -0.00000 -0.00000 -0.00000 -0.00522 D99 0.00293 -0.00000 0.00000 0.00000 0.00000 0.00293 D100 -3.14033 -0.00000 0.00000 -0.00000 0.00000 -3.14033 D101 -3.14111 0.00000 0.00000 -0.00000 0.00000 -3.14111 D102 -0.00118 0.00000 0.00000 -0.00000 0.00000 -0.00118 D103 0.00159 0.00000 0.00000 -0.00000 0.00000 0.00159 D104 3.14145 -0.00000 0.00000 -0.00000 -0.00000 3.14145 D105 -3.13832 0.00000 0.00000 0.00000 0.00000 -3.13832 D106 0.00154 -0.00000 0.00000 -0.00000 0.00000 0.00154 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000009 0.000006 NO RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-2.119324D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.188521 5.322369 7.766489 2 9 0 -0.089098 7.408601 1.300864 3 9 0 3.018627 10.138005 4.854865 4 8 0 2.704168 5.902174 5.079544 5 1 0 1.751898 5.740689 5.041008 6 7 0 4.800921 6.207055 1.524090 7 7 0 4.796715 8.213446 2.572739 8 7 0 4.682204 7.206990 3.467388 9 7 0 1.888456 7.704208 8.784716 10 7 0 -0.105494 9.175429 15.969558 11 6 0 4.868264 7.561495 1.427252 12 6 0 4.674099 6.022838 2.823615 13 6 0 4.422044 7.484896 4.853775 14 6 0 2.921159 7.294576 5.179197 15 6 0 2.066611 8.088743 4.133484 16 6 0 1.309886 7.388277 3.190493 17 6 0 0.633996 8.094793 2.203766 18 6 0 0.635202 9.495053 2.176567 19 6 0 1.423535 10.150008 3.093817 20 6 0 2.147779 9.478475 4.036144 21 6 0 2.567360 7.821901 6.508834 22 6 0 2.206562 7.097837 7.633822 23 6 0 1.755200 5.482477 9.397243 24 6 0 1.645909 6.824814 9.770343 25 6 0 1.277095 7.307652 11.108642 26 6 0 1.214260 6.443081 12.210374 27 6 0 0.858327 6.919470 13.462956 28 6 0 0.561247 8.279267 13.629804 29 6 0 0.626718 9.153906 12.535804 30 6 0 0.983123 8.667206 11.287916 31 6 0 0.193670 8.774251 14.920103 32 1 0 4.980566 8.082831 0.486720 33 1 0 4.574499 5.080637 3.341352 34 1 0 1.289099 6.305474 3.159171 35 1 0 -0.025424 10.008999 1.479344 36 1 0 2.580472 8.898651 6.637607 37 1 0 1.581231 4.606562 10.008036 38 1 0 1.456783 5.390829 12.101106 39 1 0 0.812840 6.248916 14.314782 40 1 0 0.396698 10.205650 12.671786 41 1 0 1.037384 9.333201 10.433418 42 1 0 4.724834 8.511757 5.047545 43 1 0 4.997056 6.802511 5.484915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165488 0.000000 3 F 5.688320 5.453304 0.000000 4 O 2.796737 4.934580 4.253425 0.000000 5 H 2.791752 4.489975 4.579917 0.966634 0.000000 6 N 6.824577 5.040420 5.451881 4.138910 4.677901 7 N 6.491228 5.112398 3.474712 4.000600 4.634413 8 N 5.315311 5.244025 3.644644 2.866046 3.634971 9 N 2.607678 7.746364 4.758611 4.200121 4.229587 10 N 9.348739 14.774726 11.585469 11.713275 11.605195 11 C 7.237447 4.961330 4.669914 4.558058 5.107476 12 C 5.576806 5.189138 4.878644 2.997400 3.679090 13 C 4.260171 5.742769 3.001428 2.346717 3.194839 14 C 3.334732 4.910816 2.863525 1.412728 1.949573 15 C 4.567978 3.624005 2.371961 2.466291 2.536928 16 C 5.097030 2.351227 3.640184 2.778675 2.516809 17 C 6.406776 1.344974 4.109685 4.166929 3.852461 18 C 7.146420 2.375868 3.642442 5.061291 4.852554 19 C 6.762039 3.608054 2.376080 4.860784 4.831301 20 C 5.584833 4.095090 1.365159 3.766720 3.890697 21 C 2.823629 5.860933 2.881595 2.397277 2.674123 22 C 1.780509 6.743366 4.198175 2.863835 2.961630 23 C 1.694922 8.524244 6.625963 4.440632 4.363882 24 C 2.562654 8.665052 6.084694 4.896403 4.853160 25 C 3.992747 9.902989 7.081918 6.353104 6.284663 26 C 4.685434 11.029432 8.426844 7.304871 7.223726 27 C 6.063817 12.208741 9.440609 8.644282 8.550860 28 C 6.765333 12.376743 9.300171 9.129602 9.034902 29 C 6.313974 11.392206 8.104721 8.395557 8.311922 30 C 5.004135 10.122991 6.905843 7.010797 6.941137 31 C 8.189573 13.690457 10.542733 10.554052 10.451176 32 H 8.271076 5.178698 5.210915 5.570573 6.054045 33 H 5.033206 5.597513 5.503493 2.682233 3.360295 34 H 4.796127 2.563127 4.533756 2.419278 2.018533 35 H 8.148267 2.607294 4.547201 6.105582 5.836335 36 H 3.770649 6.150421 2.214983 3.379605 3.634334 37 H 2.430167 9.298186 7.695333 5.218202 5.097719 38 H 4.396479 11.095331 8.802445 7.149809 7.074919 39 H 6.755082 13.096581 10.463295 9.433291 9.335042 40 H 7.149755 11.719955 8.245200 9.026985 8.944340 41 H 4.952211 9.400882 5.974385 6.573741 6.518800 42 H 4.898749 6.199074 2.364943 3.300612 4.064137 43 H 3.909510 6.613819 3.928952 2.496451 3.443192 6 7 8 9 10 6 N 0.000000 7 N 2.263910 0.000000 8 N 2.188691 1.351466 0.000000 9 N 7.964962 6.877932 6.027125 0.000000 10 N 15.542062 14.297966 13.531484 7.600150 0.000000 11 C 1.359567 1.319962 2.079049 7.939264 15.453858 12 C 1.318630 2.208333 1.347860 6.791285 14.338730 13 C 3.586534 2.423692 1.437701 4.681823 12.120938 14 C 4.251590 3.340008 2.457487 3.772803 11.363544 15 C 4.222101 3.147211 2.839454 4.670500 12.082698 16 C 4.044689 3.636000 3.388520 5.632929 12.980821 17 C 4.624801 4.180724 4.332774 6.710823 13.827931 18 C 5.346950 4.372375 4.824902 6.960273 13.816562 19 C 5.423805 3.924301 4.406794 6.211636 13.002787 20 C 4.904260 3.280048 3.450571 5.075846 12.148064 21 C 5.695980 4.540503 3.755140 2.377899 9.923784 22 C 6.697239 5.793792 4.847668 1.339193 8.896432 23 C 8.472778 7.955052 6.834068 2.308471 7.765011 24 C 8.850786 7.978807 7.006596 1.342990 6.857337 25 C 10.270945 9.277382 8.366222 2.435498 5.387824 26 C 11.274596 10.433224 9.436631 3.712157 4.831039 27 C 12.593177 11.652558 10.705891 4.854164 3.507329 28 C 12.992968 11.840701 11.018474 5.056387 2.592701 29 C 12.139430 10.841402 10.122926 4.214768 3.511020 30 C 10.768483 9.523848 8.773602 2.830724 4.833337 31 C 14.396889 13.189386 12.400320 6.454476 1.162669 32 H 2.151034 2.098175 3.120977 8.863478 16.333403 33 H 2.150006 3.233363 2.132807 6.612728 14.076266 34 H 3.875058 4.035793 3.524329 5.827731 13.201801 35 H 6.144135 5.260470 5.827979 7.895788 14.514392 36 H 6.190569 4.680212 4.162846 2.552578 9.714748 37 H 9.214408 8.867502 7.691446 3.344595 7.698009 38 H 11.123073 10.483896 9.393768 4.066510 5.632835 39 H 13.398072 12.554131 11.556637 5.818630 3.485125 40 H 12.635548 11.194631 10.586712 4.857145 3.491254 41 H 10.164306 8.785026 8.144388 2.469039 5.655078 42 H 4.210959 2.493756 2.049665 4.760633 11.960891 43 H 4.010134 3.242166 2.081622 4.622244 11.899349 11 12 13 14 15 11 C 0.000000 12 C 2.086862 0.000000 13 C 3.456304 2.514497 0.000000 14 C 4.235511 3.199826 1.547507 0.000000 15 C 3.930768 3.575292 2.536043 1.566675 0.000000 16 C 3.975057 3.649240 3.530067 2.561235 1.397325 17 C 4.337789 4.582537 4.663028 3.837272 2.403380 18 C 4.713697 5.365411 5.054537 4.368464 2.802884 19 C 4.619956 5.260485 4.380791 3.839945 2.396511 20 C 4.228731 4.449039 3.132915 2.583428 1.395500 21 C 5.584303 4.610403 2.508515 1.473492 2.442180 22 C 6.769131 5.512028 3.575868 2.564086 3.640583 23 C 8.805353 7.212805 5.636031 4.736568 5.881901 24 C 8.974042 7.620376 5.684652 4.788064 5.792123 25 C 10.329097 9.046108 7.003248 6.153165 7.063022 26 C 11.440206 10.012909 8.092886 7.285327 8.286788 27 C 12.702361 11.338415 9.334763 8.544978 9.479779 28 C 12.960242 11.780524 9.620576 8.829018 9.616784 29 C 11.996934 10.977773 8.729472 7.927246 8.591092 30 C 10.655966 9.605227 7.390684 6.554124 7.259096 31 C 14.331072 13.189751 10.994205 10.223203 10.969457 32 H 1.081204 3.130267 4.443044 5.184770 4.667982 33 H 3.147179 1.079683 2.844491 3.318545 3.995708 34 H 4.169839 3.413313 3.752075 2.778930 2.175743 35 H 5.471853 6.307302 6.126814 5.453381 3.886959 36 H 5.845492 5.215372 2.927823 2.194557 2.681537 37 H 9.652258 7.949062 6.551446 5.686696 6.846280 38 H 11.414077 9.839837 8.105659 7.326764 8.434076 39 H 13.574158 12.124659 10.201209 9.433839 10.421888 40 H 12.386525 11.522957 9.204738 8.425327 8.953910 41 H 9.946135 9.060535 6.782667 5.942342 6.503626 42 H 3.745676 3.338136 1.087967 2.179932 2.842640 43 H 4.130045 2.791901 1.092990 2.155213 3.473942 16 17 18 19 20 16 C 0.000000 17 C 1.389109 0.000000 18 C 2.433464 1.400524 0.000000 19 C 2.765759 2.374757 1.375421 0.000000 20 C 2.405436 2.750223 2.397122 1.365089 0.000000 21 C 3.575004 4.727153 5.030030 4.288444 3.005741 22 C 4.542197 5.740418 6.164206 5.526348 4.314415 23 C 6.508004 7.734818 8.336265 7.850416 6.698022 24 C 6.612475 7.738857 8.112775 7.462061 6.338361 25 C 7.918628 8.962700 9.218390 8.505167 7.449215 26 C 9.069773 10.158596 10.503671 9.843613 8.769442 27 C 10.293065 11.322592 11.578687 10.875426 9.852715 28 C 10.503978 11.427759 11.517823 10.735467 9.797627 29 C 9.535146 10.386183 10.364856 9.527763 8.640787 30 C 8.204310 9.108860 9.155493 8.338821 7.389369 31 C 11.863836 12.742087 12.771539 11.969391 11.080390 32 H 4.611582 4.673442 4.871565 4.870589 4.750885 33 H 4.000708 5.089874 6.030079 5.973975 5.070768 34 H 1.083455 2.131578 3.400956 3.847439 3.402110 35 H 3.402833 2.150304 1.089352 2.173911 3.397278 36 H 3.972180 4.908555 4.903126 3.932283 2.700191 37 H 7.368206 8.600678 9.280314 8.863470 7.727873 38 H 9.132929 10.292995 10.771078 10.187353 9.068073 39 H 11.193525 12.252182 12.566034 11.895442 10.856450 40 H 9.933097 10.681361 10.521950 9.633015 8.841345 41 H 7.504462 8.332080 8.268224 7.395001 6.494551 42 H 4.046322 4.999590 5.092590 4.171270 2.932352 43 H 4.382091 5.610012 6.100879 5.449141 4.168705 21 22 23 24 25 21 C 0.000000 22 C 1.385656 0.000000 23 C 3.804658 2.433674 0.000000 24 C 3.532803 2.225667 1.397504 0.000000 25 C 4.804943 3.603098 2.547300 1.469763 0.000000 26 C 6.019932 4.728446 3.021437 2.507149 1.401871 27 C 7.217687 5.985680 4.404470 3.776856 2.422570 28 C 7.412280 6.328874 5.211730 4.264665 2.795127 29 C 6.470294 5.545518 4.960185 3.756487 2.422486 30 C 5.105289 4.160785 3.783285 2.477241 1.402479 31 C 8.791520 7.742868 6.616354 5.694676 4.225157 32 H 6.492880 7.729577 9.826609 9.944254 11.275719 33 H 4.645006 5.301086 6.692066 7.276724 8.727157 34 H 3.892781 4.635954 6.309367 6.641131 8.012403 35 H 6.066440 7.164791 9.292640 9.037315 10.085496 36 H 1.084502 2.091694 4.468435 3.871464 4.921405 37 H 4.853378 3.497769 1.081925 2.231889 2.932528 38 H 6.198145 4.840731 2.721824 2.743090 2.165983 39 H 8.153861 6.877381 5.065339 4.655920 3.408194 40 H 6.955287 6.189927 5.905635 4.626981 3.408359 41 H 4.475178 3.768497 4.051789 2.664953 2.148543 42 H 2.695545 3.876815 6.075783 5.884758 7.076276 43 H 2.826834 3.534384 5.249613 5.440181 6.761626 26 27 28 29 30 26 C 0.000000 27 C 1.386577 0.000000 28 C 2.410972 1.401836 0.000000 29 C 2.792791 2.430218 1.402183 0.000000 30 C 2.418901 2.793019 2.410999 1.386047 0.000000 31 C 3.717336 2.450563 1.430032 2.452865 3.718531 32 H 12.422475 13.664881 13.867575 12.856268 11.531994 33 H 9.581598 10.937921 11.497377 10.803446 9.429175 34 H 9.052558 10.331048 10.679878 9.822096 8.470413 35 H 11.375746 12.406981 12.286979 11.108636 9.951164 36 H 6.241161 7.312204 7.304227 6.218604 4.922445 37 H 2.890980 4.220025 5.257978 5.289523 4.299379 38 H 1.085354 2.132962 3.388507 3.877979 3.408853 39 H 2.151133 1.085043 2.157502 3.411505 3.878020 40 H 3.877916 3.411457 2.157737 1.085157 2.150767 41 H 3.397300 3.877662 3.399172 2.149610 1.084740 42 H 8.240733 9.397043 9.541734 8.560429 7.277830 43 H 7.724671 8.988431 9.391296 8.622294 7.298189 31 32 33 34 35 31 C 0.000000 32 H 15.222187 0.000000 33 H 12.919053 4.162569 0.000000 34 H 12.067077 4.891617 3.511022 0.000000 35 H 13.499134 5.454847 6.993935 4.273862 0.000000 36 H 8.620443 6.652776 5.423898 4.526779 5.884832 37 H 6.589641 10.690902 7.323188 7.062478 10.222831 38 H 4.581457 12.432131 9.303207 8.990155 11.676741 39 H 2.669663 14.558450 11.658951 11.165916 13.401097 40 H 2.673024 13.190680 11.435768 10.319767 11.202126 41 H 4.599415 10.772600 8.994047 7.883220 9.042219 42 H 10.865899 4.588082 3.834876 4.498657 6.126887 43 H 10.769542 5.159597 2.781774 4.405120 7.179936 36 37 38 39 40 36 H 0.000000 37 H 5.548000 0.000000 38 H 6.589181 2.238639 0.000000 39 H 8.311716 4.672881 2.459947 0.000000 40 H 6.548926 6.312565 4.963060 4.304458 0.000000 41 H 4.120453 4.776802 4.301090 4.962683 2.486350 42 H 2.697457 7.052607 8.376937 10.310472 8.929227 43 H 3.400350 6.078543 7.635467 9.786761 9.186717 41 42 43 41 H 0.000000 42 H 6.578730 0.000000 43 H 6.824300 1.785194 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3404980 0.0578818 0.0550406 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2816.3926226870 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2816.3477005647 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 : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.99D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-15847.chk" B after Tr= -0.000002 0.000001 -0.000001 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2648. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2313 24. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3186. Iteration 1 A^-1*A deviation from orthogonality is 2.65D-15 for 2539 1758. Error on total polarization charges = 0.00602 SCF Done: E(RAPFD) = -1753.57757939 A.U. after 4 cycles NFock= 4 Conv=0.20D-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 0.000000630 -0.000000007 -0.000000031 2 9 -0.000000603 -0.000000450 0.000000268 3 9 -0.000000808 0.000000246 -0.000000047 4 8 0.000000186 0.000000157 -0.000000083 5 1 0.000000208 -0.000000077 0.000000025 6 7 -0.000000306 0.000000686 -0.000000327 7 7 -0.000000650 0.000000663 -0.000000300 8 7 -0.000000313 0.000000633 -0.000000303 9 7 0.000000190 -0.000000072 0.000000028 10 7 0.000000689 -0.000000647 0.000000270 11 6 -0.000000630 0.000000702 -0.000000314 12 6 -0.000000110 0.000000635 -0.000000304 13 6 -0.000000217 0.000000542 -0.000000265 14 6 -0.000000131 0.000000201 -0.000000108 15 6 -0.000000450 -0.000000015 0.000000011 16 6 -0.000000391 -0.000000138 0.000000085 17 6 -0.000000651 -0.000000281 0.000000204 18 6 -0.000000991 -0.000000303 0.000000209 19 6 -0.000001058 -0.000000152 0.000000095 20 6 -0.000000809 0.000000025 0.000000005 21 6 -0.000000097 0.000000100 -0.000000049 22 6 0.000000198 -0.000000004 -0.000000006 23 6 0.000000780 -0.000000136 0.000000022 24 6 0.000000517 -0.000000161 0.000000039 25 6 0.000000553 -0.000000263 0.000000112 26 6 0.000000881 -0.000000283 0.000000115 27 6 0.000000920 -0.000000373 0.000000142 28 6 0.000000628 -0.000000473 0.000000185 29 6 0.000000286 -0.000000431 0.000000211 30 6 0.000000254 -0.000000321 0.000000152 31 6 0.000000654 -0.000000552 0.000000254 32 1 -0.000000863 0.000000737 -0.000000323 33 1 0.000000169 0.000000604 -0.000000310 34 1 -0.000000137 -0.000000152 0.000000088 35 1 -0.000001192 -0.000000448 0.000000291 36 1 -0.000000338 0.000000105 -0.000000031 37 1 0.000001056 -0.000000180 0.000000035 38 1 0.000001118 -0.000000231 0.000000054 39 1 0.000001175 -0.000000402 0.000000138 40 1 0.000000061 -0.000000483 0.000000239 41 1 0.000000004 -0.000000303 0.000000149 42 1 -0.000000431 0.000000625 -0.000000286 43 1 0.000000019 0.000000679 -0.000000339 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001192 RMS 0.000000445 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000040 RMS 0.000000006 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 37 DE= -1.68D-11 DEPred=-2.12D-12 R= 7.94D+00 Trust test= 7.94D+00 RLast= 4.67D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 -1 1 0 1 -1 0 0 Eigenvalues --- 0.00029 0.00310 0.00532 0.00607 0.00975 Eigenvalues --- 0.01204 0.01350 0.01502 0.01582 0.01798 Eigenvalues --- 0.01826 0.01835 0.01964 0.02024 0.02054 Eigenvalues --- 0.02063 0.02123 0.02129 0.02144 0.02164 Eigenvalues --- 0.02170 0.02176 0.02196 0.02202 0.02216 Eigenvalues --- 0.02242 0.02322 0.02410 0.02448 0.02478 Eigenvalues --- 0.02568 0.03495 0.04643 0.05339 0.05512 Eigenvalues --- 0.05804 0.06256 0.06458 0.07344 0.07536 Eigenvalues --- 0.08216 0.08257 0.09329 0.12630 0.14067 Eigenvalues --- 0.15453 0.15765 0.15873 0.15907 0.15984 Eigenvalues --- 0.15990 0.16007 0.16015 0.16035 0.16170 Eigenvalues --- 0.16266 0.16513 0.19726 0.21609 0.22055 Eigenvalues --- 0.22946 0.23167 0.23251 0.23557 0.23646 Eigenvalues --- 0.23983 0.24516 0.24828 0.24918 0.24957 Eigenvalues --- 0.25023 0.25119 0.25873 0.26088 0.26430 Eigenvalues --- 0.27410 0.30204 0.32764 0.34106 0.34420 Eigenvalues --- 0.34543 0.34895 0.35059 0.35271 0.35298 Eigenvalues --- 0.35315 0.35400 0.35478 0.35568 0.35798 Eigenvalues --- 0.35980 0.36127 0.36698 0.38025 0.40055 Eigenvalues --- 0.40574 0.41240 0.41549 0.42145 0.42360 Eigenvalues --- 0.42796 0.43936 0.44597 0.45074 0.45462 Eigenvalues --- 0.45824 0.46295 0.46572 0.47194 0.48686 Eigenvalues --- 0.49226 0.50839 0.51691 0.52291 0.53194 Eigenvalues --- 0.54002 0.54356 0.54695 0.56165 0.57475 Eigenvalues --- 0.60538 0.67988 1.26206 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 37 36 35 34 33 32 31 30 29 28 RFO step: Lambda=-2.16149324D-14. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.00335 -0.00335 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000125 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36467 0.00000 0.00000 0.00000 0.00000 3.36467 R2 3.20294 0.00000 0.00000 0.00000 0.00000 3.20294 R3 2.54163 -0.00000 -0.00000 -0.00000 -0.00000 2.54163 R4 2.57978 0.00000 0.00000 0.00000 0.00000 2.57978 R5 1.82667 0.00000 0.00000 0.00000 0.00000 1.82667 R6 2.66967 -0.00000 -0.00000 0.00000 0.00000 2.66967 R7 2.56921 -0.00000 -0.00000 0.00000 0.00000 2.56921 R8 2.49185 0.00000 0.00000 -0.00000 -0.00000 2.49185 R9 2.55390 -0.00000 -0.00000 -0.00000 -0.00000 2.55390 R10 2.49437 -0.00000 -0.00000 -0.00000 -0.00000 2.49437 R11 2.54709 -0.00000 -0.00000 0.00000 0.00000 2.54709 R12 2.71686 -0.00000 0.00000 -0.00000 -0.00000 2.71686 R13 2.53071 0.00000 0.00000 0.00000 0.00000 2.53071 R14 2.53788 0.00000 0.00000 0.00000 0.00000 2.53788 R15 2.19713 -0.00000 -0.00000 -0.00000 -0.00000 2.19713 R16 2.04318 0.00000 -0.00000 -0.00000 -0.00000 2.04318 R17 2.04030 0.00000 0.00000 0.00000 0.00000 2.04030 R18 2.92436 0.00000 -0.00000 0.00000 0.00000 2.92436 R19 2.05596 0.00000 -0.00000 0.00000 0.00000 2.05596 R20 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R21 2.96059 -0.00000 0.00000 -0.00000 -0.00000 2.96059 R22 2.78450 0.00000 0.00000 0.00000 0.00000 2.78450 R23 2.64056 -0.00000 0.00000 -0.00000 -0.00000 2.64056 R24 2.63711 0.00000 0.00000 0.00000 0.00000 2.63711 R25 2.62504 -0.00000 -0.00000 -0.00000 -0.00000 2.62504 R26 2.04743 -0.00000 -0.00000 -0.00000 -0.00000 2.04743 R27 2.64661 -0.00000 0.00000 -0.00000 -0.00000 2.64661 R28 2.59917 -0.00000 -0.00000 -0.00000 -0.00000 2.59917 R29 2.05858 -0.00000 -0.00000 -0.00000 -0.00000 2.05858 R30 2.57964 -0.00000 -0.00000 -0.00000 -0.00000 2.57964 R31 2.61851 0.00000 0.00000 0.00000 0.00000 2.61851 R32 2.04941 0.00000 0.00000 0.00000 0.00000 2.04941 R33 2.64090 0.00000 -0.00000 0.00000 0.00000 2.64090 R34 2.04454 0.00000 0.00000 0.00000 0.00000 2.04454 R35 2.77745 0.00000 -0.00000 0.00000 0.00000 2.77745 R36 2.64915 0.00000 -0.00000 0.00000 0.00000 2.64915 R37 2.65030 0.00000 -0.00000 0.00000 0.00000 2.65030 R38 2.62025 -0.00000 0.00000 -0.00000 -0.00000 2.62025 R39 2.05102 0.00000 0.00000 0.00000 0.00000 2.05102 R40 2.64909 -0.00000 0.00000 -0.00000 -0.00000 2.64909 R41 2.05043 -0.00000 0.00000 -0.00000 -0.00000 2.05043 R42 2.64974 -0.00000 0.00000 -0.00000 -0.00000 2.64974 R43 2.70237 -0.00000 0.00000 -0.00000 -0.00000 2.70237 R44 2.61925 0.00000 0.00000 0.00000 0.00000 2.61925 R45 2.05065 -0.00000 0.00000 -0.00000 -0.00000 2.05065 R46 2.04986 0.00000 0.00000 0.00000 0.00000 2.04986 A1 1.55088 0.00000 -0.00000 0.00000 0.00000 1.55088 A2 1.89524 0.00000 0.00000 -0.00000 -0.00000 1.89524 A3 1.78660 0.00000 0.00000 0.00000 0.00000 1.78660 A4 1.78365 0.00000 0.00000 0.00000 0.00000 1.78365 A5 1.91622 0.00000 -0.00000 0.00000 0.00000 1.91622 A6 2.10568 0.00000 -0.00000 0.00000 0.00000 2.10568 A7 2.25146 -0.00000 -0.00000 0.00000 0.00000 2.25146 A8 1.95749 -0.00000 -0.00000 -0.00000 -0.00000 1.95749 A9 2.01258 -0.00000 -0.00000 -0.00000 -0.00000 2.01258 A10 2.15013 0.00000 0.00000 0.00000 0.00000 2.15013 A11 2.12044 0.00000 0.00000 0.00000 0.00000 2.12044 A12 1.92559 -0.00000 -0.00000 -0.00000 -0.00000 1.92559 A13 2.21851 0.00000 -0.00000 0.00000 0.00000 2.21851 A14 2.13909 0.00000 0.00000 0.00000 0.00000 2.13909 A15 1.93319 0.00000 -0.00000 0.00000 0.00000 1.93319 A16 1.87950 -0.00000 0.00000 -0.00000 -0.00000 1.87950 A17 1.91873 -0.00000 -0.00000 0.00000 0.00000 1.91873 A18 1.92682 0.00000 0.00000 -0.00000 -0.00000 1.92682 A19 1.88812 -0.00000 -0.00000 0.00000 0.00000 1.88812 A20 1.91772 -0.00000 -0.00000 -0.00000 -0.00000 1.91772 A21 1.82901 -0.00000 -0.00000 -0.00000 -0.00000 1.82901 A22 1.94847 -0.00000 0.00000 -0.00000 -0.00000 1.94847 A23 1.96005 0.00000 0.00000 -0.00000 -0.00000 1.96005 A24 1.90320 0.00000 0.00000 -0.00000 -0.00000 1.90320 A25 1.95910 -0.00000 0.00000 -0.00000 -0.00000 1.95910 A26 1.86495 0.00000 -0.00000 0.00000 0.00000 1.86495 A27 2.08487 0.00000 0.00000 -0.00000 -0.00000 2.08487 A28 2.11724 0.00000 -0.00000 0.00000 0.00000 2.11724 A29 2.07561 -0.00000 -0.00000 -0.00000 -0.00000 2.07561 A30 2.08049 0.00000 -0.00000 0.00000 0.00000 2.08049 A31 2.13045 -0.00000 0.00000 -0.00000 -0.00000 2.13045 A32 2.06967 0.00000 -0.00000 0.00000 0.00000 2.06967 A33 2.07026 -0.00000 -0.00000 -0.00000 -0.00000 2.07026 A34 2.09153 -0.00000 -0.00000 -0.00000 -0.00000 2.09153 A35 2.11986 0.00000 0.00000 0.00000 0.00000 2.11986 A36 2.05289 -0.00000 0.00000 -0.00000 -0.00000 2.05289 A37 2.07557 0.00000 -0.00000 0.00000 0.00000 2.07557 A38 2.15287 0.00000 0.00000 0.00000 0.00000 2.15287 A39 2.12962 0.00000 0.00000 0.00000 0.00000 2.12962 A40 2.06734 0.00000 -0.00000 0.00000 0.00000 2.06734 A41 2.11154 -0.00000 0.00000 -0.00000 -0.00000 2.11154 A42 2.10272 -0.00000 -0.00000 -0.00000 -0.00000 2.10272 A43 2.22450 0.00000 0.00000 -0.00000 -0.00000 2.22450 A44 2.04830 -0.00000 -0.00000 0.00000 0.00000 2.04830 A45 2.01037 -0.00000 -0.00000 -0.00000 -0.00000 2.01037 A46 1.96608 -0.00000 0.00000 -0.00000 -0.00000 1.96608 A47 2.19469 0.00000 -0.00000 0.00000 0.00000 2.19469 A48 2.12113 -0.00000 -0.00000 -0.00000 -0.00000 2.12113 A49 1.94722 -0.00000 -0.00000 -0.00000 -0.00000 1.94722 A50 2.10343 0.00000 0.00000 0.00000 0.00000 2.10343 A51 2.23234 0.00000 -0.00000 -0.00000 -0.00000 2.23234 A52 2.00303 0.00000 0.00000 0.00000 0.00000 2.00303 A53 2.09263 -0.00000 0.00000 0.00000 0.00000 2.09263 A54 2.18740 -0.00000 -0.00000 -0.00000 -0.00000 2.18740 A55 2.12263 0.00000 -0.00000 0.00000 0.00000 2.12263 A56 2.07996 0.00000 0.00000 -0.00000 -0.00000 2.07996 A57 2.08059 -0.00000 0.00000 -0.00000 -0.00000 2.08059 A58 2.10548 0.00000 -0.00000 0.00000 0.00000 2.10548 A59 2.10456 -0.00000 -0.00000 -0.00000 -0.00000 2.10456 A60 2.07305 0.00000 0.00000 -0.00000 0.00000 2.07305 A61 2.08885 0.00000 -0.00000 0.00000 0.00000 2.08885 A62 2.10323 0.00000 0.00000 0.00000 0.00000 2.10323 A63 2.09110 -0.00000 -0.00000 -0.00000 -0.00000 2.09110 A64 2.09706 0.00000 0.00000 0.00000 0.00000 2.09706 A65 2.09165 -0.00000 -0.00000 -0.00000 -0.00000 2.09165 A66 2.09447 -0.00000 -0.00000 -0.00000 -0.00000 2.09447 A67 2.08911 -0.00000 -0.00000 -0.00000 -0.00000 2.08911 A68 2.09082 -0.00000 -0.00000 -0.00000 -0.00000 2.09082 A69 2.10326 0.00000 0.00000 0.00000 0.00000 2.10326 A70 2.10526 -0.00000 -0.00000 -0.00000 -0.00000 2.10526 A71 2.07601 0.00000 0.00000 0.00000 0.00000 2.07601 A72 2.10191 0.00000 0.00000 0.00000 0.00000 2.10191 A73 3.14049 -0.00000 0.00000 -0.00000 -0.00000 3.14049 A74 3.14111 -0.00000 -0.00000 -0.00000 -0.00000 3.14111 D1 -0.00590 -0.00000 -0.00000 -0.00000 -0.00000 -0.00590 D2 3.08148 -0.00000 -0.00000 -0.00000 -0.00000 3.08148 D3 -0.00180 -0.00000 0.00000 -0.00000 -0.00000 -0.00180 D4 3.12015 0.00000 -0.00000 0.00000 0.00000 3.12015 D5 -2.88422 -0.00000 -0.00000 -0.00000 -0.00000 -2.88422 D6 -0.82655 0.00000 0.00000 -0.00000 -0.00000 -0.82655 D7 1.26768 0.00000 -0.00000 -0.00000 -0.00000 1.26768 D8 0.00423 -0.00000 -0.00000 -0.00000 -0.00000 0.00423 D9 3.13746 -0.00000 -0.00000 -0.00000 -0.00000 3.13746 D10 -0.01248 0.00000 0.00000 0.00000 0.00000 -0.01248 D11 3.12824 0.00000 -0.00000 0.00000 0.00000 3.12824 D12 -0.01310 -0.00000 0.00000 0.00000 0.00000 -0.01310 D13 -3.01747 -0.00000 0.00000 -0.00000 -0.00000 -3.01747 D14 0.00548 0.00000 -0.00000 0.00000 0.00000 0.00548 D15 -3.12790 -0.00000 -0.00000 0.00000 0.00000 -3.12790 D16 0.01699 -0.00000 -0.00000 -0.00000 -0.00000 0.01699 D17 -3.12378 0.00000 0.00000 -0.00000 -0.00000 -3.12378 D18 3.00656 0.00000 -0.00000 0.00000 0.00000 3.00656 D19 -0.13420 0.00000 -0.00000 0.00000 0.00000 -0.13420 D20 1.73596 0.00000 -0.00000 0.00000 0.00000 1.73596 D21 -0.37253 0.00000 -0.00000 0.00000 0.00000 -0.37253 D22 -2.46149 0.00000 -0.00000 0.00000 0.00000 -2.46149 D23 -1.23925 0.00000 0.00000 0.00000 0.00000 -1.23925 D24 2.93544 -0.00000 -0.00000 0.00000 0.00000 2.93544 D25 0.84649 0.00000 -0.00000 0.00000 0.00000 0.84649 D26 0.01223 0.00000 0.00000 0.00000 0.00000 0.01223 D27 -3.07774 0.00000 -0.00000 0.00000 0.00000 -3.07774 D28 -0.01394 -0.00000 0.00000 -0.00000 -0.00000 -0.01394 D29 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13882 D30 1.20749 -0.00000 0.00000 -0.00000 -0.00000 1.20749 D31 -0.88075 0.00000 0.00000 -0.00000 -0.00000 -0.88075 D32 -2.94379 -0.00000 0.00000 -0.00000 -0.00000 -2.94379 D33 -2.99549 0.00000 0.00000 -0.00000 -0.00000 -2.99549 D34 1.19945 0.00000 0.00000 -0.00000 -0.00000 1.19945 D35 -0.86359 -0.00000 0.00000 -0.00000 -0.00000 -0.86359 D36 -0.89654 0.00000 0.00000 -0.00000 -0.00000 -0.89654 D37 -2.98478 0.00000 0.00000 -0.00000 -0.00000 -2.98478 D38 1.23536 -0.00000 0.00000 -0.00000 -0.00000 1.23536 D39 -0.08885 -0.00000 0.00000 -0.00000 -0.00000 -0.08885 D40 -3.11704 -0.00000 0.00000 -0.00000 -0.00000 -3.11704 D41 1.92375 -0.00000 0.00000 -0.00000 -0.00000 1.92375 D42 -1.10445 -0.00000 0.00000 -0.00000 -0.00000 -1.10445 D43 -2.23815 -0.00000 0.00000 -0.00000 -0.00000 -2.23815 D44 1.01684 -0.00000 0.00000 -0.00000 -0.00000 1.01684 D45 0.12701 0.00000 -0.00000 0.00000 0.00000 0.12701 D46 -3.00812 -0.00000 0.00000 0.00000 0.00000 -3.00812 D47 -1.92854 0.00000 -0.00000 0.00000 0.00000 -1.92854 D48 1.21951 0.00000 -0.00000 0.00000 0.00000 1.21951 D49 2.26910 0.00000 -0.00000 0.00000 0.00000 2.26910 D50 -0.86603 -0.00000 -0.00000 0.00000 0.00000 -0.86603 D51 -3.05816 0.00000 -0.00000 0.00000 0.00000 -3.05815 D52 0.00511 0.00000 -0.00000 0.00000 0.00000 0.00511 D53 -0.02724 0.00000 0.00000 0.00000 0.00000 -0.02724 D54 3.03602 0.00000 0.00000 0.00000 0.00000 3.03602 D55 0.02780 0.00000 0.00000 -0.00000 -0.00000 0.02780 D56 3.10953 -0.00000 0.00000 -0.00000 -0.00000 3.10953 D57 -3.00098 0.00000 0.00000 0.00000 0.00000 -3.00098 D58 0.08074 -0.00000 0.00000 -0.00000 -0.00000 0.08074 D59 3.13975 -0.00000 0.00000 -0.00000 -0.00000 3.13975 D60 -0.06131 -0.00000 -0.00000 0.00000 0.00000 -0.06131 D61 0.07375 -0.00000 0.00000 -0.00000 -0.00000 0.07375 D62 -3.12731 0.00000 -0.00000 0.00000 0.00000 -3.12731 D63 -3.10652 0.00000 0.00000 0.00000 0.00000 -3.10652 D64 0.09826 0.00000 0.00000 -0.00000 -0.00000 0.09826 D65 0.09526 0.00000 0.00000 -0.00000 -0.00000 0.09526 D66 -2.98314 0.00000 0.00000 -0.00000 -0.00000 -2.98314 D67 -0.04112 -0.00000 -0.00000 -0.00000 -0.00000 -0.04112 D68 3.03426 0.00000 -0.00000 0.00000 0.00000 3.03426 D69 3.03389 -0.00000 -0.00000 -0.00000 -0.00000 3.03389 D70 -0.04630 0.00000 0.00000 0.00000 0.00000 -0.04630 D71 0.07531 -0.00000 0.00000 -0.00000 -0.00000 0.07531 D72 -3.12499 -0.00000 0.00000 -0.00000 -0.00000 -3.12499 D73 -3.07262 0.00000 0.00000 -0.00000 -0.00000 -3.07262 D74 0.01026 -0.00000 0.00000 -0.00000 -0.00000 0.01026 D75 0.00932 0.00000 -0.00000 0.00000 0.00000 0.00932 D76 3.13315 0.00000 -0.00000 0.00000 0.00000 3.13315 D77 -3.11081 0.00000 0.00000 0.00000 0.00000 -3.11081 D78 0.01301 0.00000 0.00000 0.00000 0.00000 0.01301 D79 -2.96998 0.00000 0.00000 0.00000 0.00000 -2.96997 D80 0.16967 0.00000 0.00000 0.00000 0.00000 0.16967 D81 0.19023 0.00000 0.00000 0.00000 0.00000 0.19023 D82 -2.95332 -0.00000 0.00000 -0.00000 -0.00000 -2.95332 D83 -3.13669 -0.00000 0.00000 -0.00000 -0.00000 -3.13669 D84 0.01976 -0.00000 0.00000 -0.00000 -0.00000 0.01976 D85 0.00685 -0.00000 0.00000 -0.00000 -0.00000 0.00685 D86 -3.11989 -0.00000 0.00000 0.00000 0.00000 -3.11989 D87 3.13706 0.00000 -0.00000 0.00000 0.00000 3.13706 D88 -0.00283 0.00000 -0.00000 0.00000 0.00000 -0.00283 D89 -0.00643 0.00000 -0.00000 0.00000 0.00000 -0.00643 D90 3.13686 -0.00000 -0.00000 -0.00000 -0.00000 3.13686 D91 -0.00241 0.00000 -0.00000 0.00000 0.00000 -0.00241 D92 -3.13883 0.00000 0.00000 0.00000 0.00000 -3.13883 D93 3.12459 -0.00000 -0.00000 -0.00000 -0.00000 3.12459 D94 -0.01183 -0.00000 -0.00000 -0.00000 -0.00000 -0.01183 D95 -0.00253 0.00000 -0.00000 0.00000 0.00000 -0.00253 D96 3.14151 -0.00000 -0.00000 0.00000 0.00000 3.14151 D97 3.13393 0.00000 -0.00000 0.00000 0.00000 3.13393 D98 -0.00522 0.00000 -0.00000 0.00000 0.00000 -0.00522 D99 0.00293 -0.00000 0.00000 -0.00000 -0.00000 0.00293 D100 -3.14033 0.00000 0.00000 0.00000 0.00000 -3.14033 D101 -3.14111 -0.00000 0.00000 -0.00000 -0.00000 -3.14111 D102 -0.00118 0.00000 0.00000 0.00000 0.00000 -0.00118 D103 0.00159 0.00000 0.00000 0.00000 0.00000 0.00159 D104 3.14145 0.00000 -0.00000 0.00000 0.00000 3.14145 D105 -3.13832 -0.00000 0.00000 -0.00000 -0.00000 -3.13832 D106 0.00154 0.00000 0.00000 0.00000 0.00000 0.00154 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000005 0.000006 YES RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-2.342904D-14 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,22) 1.7805 -DE/DX = 0.0 ! ! R2 R(1,23) 1.6949 -DE/DX = 0.0 ! ! R3 R(2,17) 1.345 -DE/DX = 0.0 ! ! R4 R(3,20) 1.3652 -DE/DX = 0.0 ! ! R5 R(4,5) 0.9666 -DE/DX = 0.0 ! ! R6 R(4,14) 1.4127 -DE/DX = 0.0 ! ! R7 R(6,11) 1.3596 -DE/DX = 0.0 ! ! R8 R(6,12) 1.3186 -DE/DX = 0.0 ! ! R9 R(7,8) 1.3515 -DE/DX = 0.0 ! ! R10 R(7,11) 1.32 -DE/DX = 0.0 ! ! R11 R(8,12) 1.3479 -DE/DX = 0.0 ! ! R12 R(8,13) 1.4377 -DE/DX = 0.0 ! ! R13 R(9,22) 1.3392 -DE/DX = 0.0 ! ! R14 R(9,24) 1.343 -DE/DX = 0.0 ! ! R15 R(10,31) 1.1627 -DE/DX = 0.0 ! ! R16 R(11,32) 1.0812 -DE/DX = 0.0 ! ! R17 R(12,33) 1.0797 -DE/DX = 0.0 ! ! R18 R(13,14) 1.5475 -DE/DX = 0.0 ! ! R19 R(13,42) 1.088 -DE/DX = 0.0 ! ! R20 R(13,43) 1.093 -DE/DX = 0.0 ! ! R21 R(14,15) 1.5667 -DE/DX = 0.0 ! ! R22 R(14,21) 1.4735 -DE/DX = 0.0 ! ! R23 R(15,16) 1.3973 -DE/DX = 0.0 ! ! R24 R(15,20) 1.3955 -DE/DX = 0.0 ! ! R25 R(16,17) 1.3891 -DE/DX = 0.0 ! ! R26 R(16,34) 1.0835 -DE/DX = 0.0 ! ! R27 R(17,18) 1.4005 -DE/DX = 0.0 ! ! R28 R(18,19) 1.3754 -DE/DX = 0.0 ! ! R29 R(18,35) 1.0894 -DE/DX = 0.0 ! ! R30 R(19,20) 1.3651 -DE/DX = 0.0 ! ! R31 R(21,22) 1.3857 -DE/DX = 0.0 ! ! R32 R(21,36) 1.0845 -DE/DX = 0.0 ! ! R33 R(23,24) 1.3975 -DE/DX = 0.0 ! ! R34 R(23,37) 1.0819 -DE/DX = 0.0 ! ! R35 R(24,25) 1.4698 -DE/DX = 0.0 ! ! R36 R(25,26) 1.4019 -DE/DX = 0.0 ! ! R37 R(25,30) 1.4025 -DE/DX = 0.0 ! ! R38 R(26,27) 1.3866 -DE/DX = 0.0 ! ! R39 R(26,38) 1.0854 -DE/DX = 0.0 ! ! R40 R(27,28) 1.4018 -DE/DX = 0.0 ! ! R41 R(27,39) 1.085 -DE/DX = 0.0 ! ! R42 R(28,29) 1.4022 -DE/DX = 0.0 ! ! R43 R(28,31) 1.43 -DE/DX = 0.0 ! ! R44 R(29,30) 1.386 -DE/DX = 0.0 ! ! R45 R(29,40) 1.0852 -DE/DX = 0.0 ! ! R46 R(30,41) 1.0847 -DE/DX = 0.0 ! ! A1 A(22,1,23) 88.8589 -DE/DX = 0.0 ! ! A2 A(5,4,14) 108.5893 -DE/DX = 0.0 ! ! A3 A(11,6,12) 102.3648 -DE/DX = 0.0 ! ! A4 A(8,7,11) 102.1955 -DE/DX = 0.0 ! ! A5 A(7,8,12) 109.7911 -DE/DX = 0.0 ! ! A6 A(7,8,13) 120.6463 -DE/DX = 0.0 ! ! A7 A(12,8,13) 128.9994 -DE/DX = 0.0 ! ! A8 A(22,9,24) 112.1557 -DE/DX = 0.0 ! ! A9 A(6,11,7) 115.3126 -DE/DX = 0.0 ! ! A10 A(6,11,32) 123.1934 -DE/DX = 0.0 ! ! A11 A(7,11,32) 121.4922 -DE/DX = 0.0 ! ! A12 A(6,12,8) 110.3279 -DE/DX = 0.0 ! ! A13 A(6,12,33) 127.1113 -DE/DX = 0.0 ! ! A14 A(8,12,33) 122.5607 -DE/DX = 0.0 ! ! A15 A(8,13,14) 110.7637 -DE/DX = 0.0 ! ! A16 A(8,13,42) 107.6876 -DE/DX = 0.0 ! ! A17 A(8,13,43) 109.935 -DE/DX = 0.0 ! ! A18 A(14,13,42) 110.3985 -DE/DX = 0.0 ! ! A19 A(14,13,43) 108.1816 -DE/DX = 0.0 ! ! A20 A(42,13,43) 109.8771 -DE/DX = 0.0 ! ! A21 A(4,14,13) 104.7944 -DE/DX = 0.0 ! ! A22 A(4,14,15) 111.6389 -DE/DX = 0.0 ! ! A23 A(4,14,21) 112.3026 -DE/DX = 0.0 ! ! A24 A(13,14,15) 109.0453 -DE/DX = 0.0 ! ! A25 A(13,14,21) 112.2483 -DE/DX = 0.0 ! ! A26 A(15,14,21) 106.8537 -DE/DX = 0.0 ! ! A27 A(14,15,16) 119.4542 -DE/DX = 0.0 ! ! A28 A(14,15,20) 121.3087 -DE/DX = 0.0 ! ! A29 A(16,15,20) 118.9238 -DE/DX = 0.0 ! ! A30 A(15,16,17) 119.2031 -DE/DX = 0.0 ! ! A31 A(15,16,34) 122.0655 -DE/DX = 0.0 ! ! A32 A(17,16,34) 118.5832 -DE/DX = 0.0 ! ! A33 A(2,17,16) 118.6173 -DE/DX = 0.0 ! ! A34 A(2,17,18) 119.836 -DE/DX = 0.0 ! ! A35 A(16,17,18) 121.4592 -DE/DX = 0.0 ! ! A36 A(17,18,19) 117.6221 -DE/DX = 0.0 ! ! A37 A(17,18,35) 118.9214 -DE/DX = 0.0 ! ! A38 A(19,18,35) 123.3503 -DE/DX = 0.0 ! ! A39 A(18,19,20) 122.0184 -DE/DX = 0.0 ! ! A40 A(3,20,15) 118.4499 -DE/DX = 0.0 ! ! A41 A(3,20,19) 120.9824 -DE/DX = 0.0 ! ! A42 A(15,20,19) 120.477 -DE/DX = 0.0 ! ! A43 A(14,21,22) 127.4546 -DE/DX = 0.0 ! ! A44 A(14,21,36) 117.3588 -DE/DX = 0.0 ! ! A45 A(22,21,36) 115.1857 -DE/DX = 0.0 ! ! A46 A(1,22,9) 112.6478 -DE/DX = 0.0 ! ! A47 A(1,22,21) 125.7462 -DE/DX = 0.0 ! ! A48 A(9,22,21) 121.532 -DE/DX = 0.0 ! ! A49 A(1,23,24) 111.5674 -DE/DX = 0.0 ! ! A50 A(1,23,37) 120.5176 -DE/DX = 0.0 ! ! A51 A(24,23,37) 127.9038 -DE/DX = 0.0 ! ! A52 A(9,24,23) 114.7649 -DE/DX = 0.0 ! ! A53 A(9,24,25) 119.8987 -DE/DX = 0.0 ! ! A54 A(23,24,25) 125.3287 -DE/DX = 0.0 ! ! A55 A(24,25,26) 121.6178 -DE/DX = 0.0 ! ! A56 A(24,25,30) 119.1731 -DE/DX = 0.0 ! ! A57 A(26,25,30) 119.209 -DE/DX = 0.0 ! ! A58 A(25,26,27) 120.6352 -DE/DX = 0.0 ! ! A59 A(25,26,38) 120.5827 -DE/DX = 0.0 ! ! A60 A(27,26,38) 118.7768 -DE/DX = 0.0 ! ! A61 A(26,27,28) 119.6821 -DE/DX = 0.0 ! ! A62 A(26,27,39) 120.5062 -DE/DX = 0.0 ! ! A63 A(28,27,39) 119.811 -DE/DX = 0.0 ! ! A64 A(27,28,29) 120.1528 -DE/DX = 0.0 ! ! A65 A(27,28,31) 119.8426 -DE/DX = 0.0 ! ! A66 A(29,28,31) 120.0045 -DE/DX = 0.0 ! ! A67 A(28,29,30) 119.6972 -DE/DX = 0.0 ! ! A68 A(28,29,40) 119.795 -DE/DX = 0.0 ! ! A69 A(30,29,40) 120.5078 -DE/DX = 0.0 ! ! A70 A(25,30,29) 120.6224 -DE/DX = 0.0 ! ! A71 A(25,30,41) 118.9467 -DE/DX = 0.0 ! ! A72 A(29,30,41) 120.4308 -DE/DX = 0.0 ! ! A73 L(10,31,28,39,-1) 179.9369 -DE/DX = 0.0 ! ! A74 L(10,31,28,39,-2) 179.9722 -DE/DX = 0.0 ! ! D1 D(23,1,22,9) -0.3381 -DE/DX = 0.0 ! ! D2 D(23,1,22,21) 176.5556 -DE/DX = 0.0 ! ! D3 D(22,1,23,24) -0.1029 -DE/DX = 0.0 ! ! D4 D(22,1,23,37) 178.7713 -DE/DX = 0.0 ! ! D5 D(5,4,14,13) -165.2538 -DE/DX = 0.0 ! ! D6 D(5,4,14,15) -47.3578 -DE/DX = 0.0 ! ! D7 D(5,4,14,21) 72.6327 -DE/DX = 0.0 ! ! D8 D(12,6,11,7) 0.2425 -DE/DX = 0.0 ! ! D9 D(12,6,11,32) 179.7632 -DE/DX = 0.0 ! ! D10 D(11,6,12,8) -0.7153 -DE/DX = 0.0 ! ! D11 D(11,6,12,33) 179.2348 -DE/DX = 0.0 ! ! D12 D(11,7,8,12) -0.7505 -DE/DX = 0.0 ! ! D13 D(11,7,8,13) -172.8884 -DE/DX = 0.0 ! ! D14 D(8,7,11,6) 0.3142 -DE/DX = 0.0 ! ! D15 D(8,7,11,32) -179.2153 -DE/DX = 0.0 ! ! D16 D(7,8,12,6) 0.9733 -DE/DX = 0.0 ! ! D17 D(7,8,12,33) -178.9795 -DE/DX = 0.0 ! ! D18 D(13,8,12,6) 172.2634 -DE/DX = 0.0 ! ! D19 D(13,8,12,33) -7.6894 -DE/DX = 0.0 ! ! D20 D(7,8,13,14) 99.4633 -DE/DX = 0.0 ! ! D21 D(7,8,13,42) -21.3447 -DE/DX = 0.0 ! ! D22 D(7,8,13,43) -141.0329 -DE/DX = 0.0 ! ! D23 D(12,8,13,14) -71.0036 -DE/DX = 0.0 ! ! D24 D(12,8,13,42) 168.1885 -DE/DX = 0.0 ! ! D25 D(12,8,13,43) 48.5002 -DE/DX = 0.0 ! ! D26 D(24,9,22,1) 0.7007 -DE/DX = 0.0 ! ! D27 D(24,9,22,21) -176.3416 -DE/DX = 0.0 ! ! D28 D(22,9,24,23) -0.799 -DE/DX = 0.0 ! ! D29 D(22,9,24,25) -179.8411 -DE/DX = 0.0 ! ! D30 D(8,13,14,4) 69.184 -DE/DX = 0.0 ! ! D31 D(8,13,14,15) -50.4633 -DE/DX = 0.0 ! ! D32 D(8,13,14,21) -168.667 -DE/DX = 0.0 ! ! D33 D(42,13,14,4) -171.6291 -DE/DX = 0.0 ! ! D34 D(42,13,14,15) 68.7236 -DE/DX = 0.0 ! ! D35 D(42,13,14,21) -49.4802 -DE/DX = 0.0 ! ! D36 D(43,13,14,4) -51.3678 -DE/DX = 0.0 ! ! D37 D(43,13,14,15) -171.0151 -DE/DX = 0.0 ! ! D38 D(43,13,14,21) 70.7812 -DE/DX = 0.0 ! ! D39 D(4,14,15,16) -5.0908 -DE/DX = 0.0 ! ! D40 D(4,14,15,20) -178.5935 -DE/DX = 0.0 ! ! D41 D(13,14,15,16) 110.2227 -DE/DX = 0.0 ! ! D42 D(13,14,15,20) -63.28 -DE/DX = 0.0 ! ! D43 D(21,14,15,16) -128.2368 -DE/DX = 0.0 ! ! D44 D(21,14,15,20) 58.2605 -DE/DX = 0.0 ! ! D45 D(4,14,21,22) 7.2772 -DE/DX = 0.0 ! ! D46 D(4,14,21,36) -172.3525 -DE/DX = 0.0 ! ! D47 D(13,14,21,22) -110.4974 -DE/DX = 0.0 ! ! D48 D(13,14,21,36) 69.873 -DE/DX = 0.0 ! ! D49 D(15,14,21,22) 130.0099 -DE/DX = 0.0 ! ! D50 D(15,14,21,36) -49.6197 -DE/DX = 0.0 ! ! D51 D(14,15,16,17) -175.2194 -DE/DX = 0.0 ! ! D52 D(14,15,16,34) 0.2925 -DE/DX = 0.0 ! ! D53 D(20,15,16,17) -1.561 -DE/DX = 0.0 ! ! D54 D(20,15,16,34) 173.9509 -DE/DX = 0.0 ! ! D55 D(14,15,20,3) 1.5929 -DE/DX = 0.0 ! ! D56 D(14,15,20,19) 178.1627 -DE/DX = 0.0 ! ! D57 D(16,15,20,3) -171.9435 -DE/DX = 0.0 ! ! D58 D(16,15,20,19) 4.6263 -DE/DX = 0.0 ! ! D59 D(15,16,17,2) 179.8947 -DE/DX = 0.0 ! ! D60 D(15,16,17,18) -3.5129 -DE/DX = 0.0 ! ! D61 D(34,16,17,2) 4.2256 -DE/DX = 0.0 ! ! D62 D(34,16,17,18) -179.1819 -DE/DX = 0.0 ! ! D63 D(2,17,18,19) -177.9903 -DE/DX = 0.0 ! ! D64 D(2,17,18,35) 5.63 -DE/DX = 0.0 ! ! D65 D(16,17,18,19) 5.4581 -DE/DX = 0.0 ! ! D66 D(16,17,18,35) -170.9215 -DE/DX = 0.0 ! ! D67 D(17,18,19,20) -2.3561 -DE/DX = 0.0 ! ! D68 D(35,18,19,20) 173.8501 -DE/DX = 0.0 ! ! D69 D(18,19,20,3) 173.8289 -DE/DX = 0.0 ! ! D70 D(18,19,20,15) -2.6531 -DE/DX = 0.0 ! ! D71 D(14,21,22,1) 4.3151 -DE/DX = 0.0 ! ! D72 D(14,21,22,9) -179.0487 -DE/DX = 0.0 ! ! D73 D(36,21,22,1) -176.0484 -DE/DX = 0.0 ! ! D74 D(36,21,22,9) 0.5879 -DE/DX = 0.0 ! ! D75 D(1,23,24,9) 0.5342 -DE/DX = 0.0 ! ! D76 D(1,23,24,25) 179.5164 -DE/DX = 0.0 ! ! D77 D(37,23,24,9) -178.2366 -DE/DX = 0.0 ! ! D78 D(37,23,24,25) 0.7456 -DE/DX = 0.0 ! ! D79 D(9,24,25,26) -170.167 -DE/DX = 0.0 ! ! D80 D(9,24,25,30) 9.7213 -DE/DX = 0.0 ! ! D81 D(23,24,25,26) 10.8991 -DE/DX = 0.0 ! ! D82 D(23,24,25,30) -169.2125 -DE/DX = 0.0 ! ! D83 D(24,25,26,27) -179.7193 -DE/DX = 0.0 ! ! D84 D(24,25,26,38) 1.132 -DE/DX = 0.0 ! ! D85 D(30,25,26,27) 0.3923 -DE/DX = 0.0 ! ! D86 D(30,25,26,38) -178.7563 -DE/DX = 0.0 ! ! D87 D(24,25,30,29) 179.7402 -DE/DX = 0.0 ! ! D88 D(24,25,30,41) -0.1622 -DE/DX = 0.0 ! ! D89 D(26,25,30,29) -0.3687 -DE/DX = 0.0 ! ! D90 D(26,25,30,41) 179.7289 -DE/DX = 0.0 ! ! D91 D(25,26,27,28) -0.1379 -DE/DX = 0.0 ! ! D92 D(25,26,27,39) -179.8417 -DE/DX = 0.0 ! ! D93 D(38,26,27,28) 179.0259 -DE/DX = 0.0 ! ! D94 D(38,26,27,39) -0.6778 -DE/DX = 0.0 ! ! D95 D(26,27,28,29) -0.1448 -DE/DX = 0.0 ! ! D96 D(26,27,28,31) 179.9952 -DE/DX = 0.0 ! ! D97 D(39,27,28,29) 179.5611 -DE/DX = 0.0 ! ! D98 D(39,27,28,31) -0.2989 -DE/DX = 0.0 ! ! D99 D(27,28,29,30) 0.1681 -DE/DX = 0.0 ! ! D100 D(27,28,29,40) -179.9276 -DE/DX = 0.0 ! ! D101 D(31,28,29,30) -179.9721 -DE/DX = 0.0 ! ! D102 D(31,28,29,40) -0.0678 -DE/DX = 0.0 ! ! D103 D(28,29,30,25) 0.0911 -DE/DX = 0.0 ! ! D104 D(28,29,30,41) 179.9921 -DE/DX = 0.0 ! ! D105 D(40,29,30,25) -179.8126 -DE/DX = 0.0 ! ! D106 D(40,29,30,41) 0.0884 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.188521 5.322369 7.766489 2 9 0 -0.089098 7.408601 1.300864 3 9 0 3.018627 10.138005 4.854865 4 8 0 2.704168 5.902174 5.079544 5 1 0 1.751898 5.740689 5.041008 6 7 0 4.800921 6.207055 1.524090 7 7 0 4.796715 8.213446 2.572739 8 7 0 4.682204 7.206990 3.467388 9 7 0 1.888456 7.704208 8.784716 10 7 0 -0.105494 9.175429 15.969558 11 6 0 4.868264 7.561495 1.427252 12 6 0 4.674099 6.022838 2.823615 13 6 0 4.422044 7.484896 4.853775 14 6 0 2.921159 7.294576 5.179197 15 6 0 2.066611 8.088743 4.133484 16 6 0 1.309886 7.388277 3.190493 17 6 0 0.633996 8.094793 2.203766 18 6 0 0.635202 9.495053 2.176567 19 6 0 1.423535 10.150008 3.093817 20 6 0 2.147779 9.478475 4.036144 21 6 0 2.567360 7.821901 6.508834 22 6 0 2.206562 7.097837 7.633822 23 6 0 1.755200 5.482477 9.397243 24 6 0 1.645909 6.824814 9.770343 25 6 0 1.277095 7.307652 11.108642 26 6 0 1.214260 6.443081 12.210374 27 6 0 0.858327 6.919470 13.462956 28 6 0 0.561247 8.279267 13.629804 29 6 0 0.626718 9.153906 12.535804 30 6 0 0.983123 8.667206 11.287916 31 6 0 0.193670 8.774251 14.920103 32 1 0 4.980566 8.082831 0.486720 33 1 0 4.574499 5.080637 3.341352 34 1 0 1.289099 6.305474 3.159171 35 1 0 -0.025424 10.008999 1.479344 36 1 0 2.580472 8.898651 6.637607 37 1 0 1.581231 4.606562 10.008036 38 1 0 1.456783 5.390829 12.101106 39 1 0 0.812840 6.248916 14.314782 40 1 0 0.396698 10.205650 12.671786 41 1 0 1.037384 9.333201 10.433418 42 1 0 4.724834 8.511757 5.047545 43 1 0 4.997056 6.802511 5.484915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165488 0.000000 3 F 5.688320 5.453304 0.000000 4 O 2.796737 4.934580 4.253425 0.000000 5 H 2.791752 4.489975 4.579917 0.966634 0.000000 6 N 6.824577 5.040420 5.451881 4.138910 4.677901 7 N 6.491228 5.112398 3.474712 4.000600 4.634413 8 N 5.315311 5.244025 3.644644 2.866046 3.634971 9 N 2.607678 7.746364 4.758611 4.200121 4.229587 10 N 9.348739 14.774726 11.585469 11.713275 11.605195 11 C 7.237447 4.961330 4.669914 4.558058 5.107476 12 C 5.576806 5.189138 4.878644 2.997400 3.679090 13 C 4.260171 5.742769 3.001428 2.346717 3.194839 14 C 3.334732 4.910816 2.863525 1.412728 1.949573 15 C 4.567978 3.624005 2.371961 2.466291 2.536928 16 C 5.097030 2.351227 3.640184 2.778675 2.516809 17 C 6.406776 1.344974 4.109685 4.166929 3.852461 18 C 7.146420 2.375868 3.642442 5.061291 4.852554 19 C 6.762039 3.608054 2.376080 4.860784 4.831301 20 C 5.584833 4.095090 1.365159 3.766720 3.890697 21 C 2.823629 5.860933 2.881595 2.397277 2.674123 22 C 1.780509 6.743366 4.198175 2.863835 2.961630 23 C 1.694922 8.524244 6.625963 4.440632 4.363882 24 C 2.562654 8.665052 6.084694 4.896403 4.853160 25 C 3.992747 9.902989 7.081918 6.353104 6.284663 26 C 4.685434 11.029432 8.426844 7.304871 7.223726 27 C 6.063817 12.208741 9.440609 8.644282 8.550860 28 C 6.765333 12.376743 9.300171 9.129602 9.034902 29 C 6.313974 11.392206 8.104721 8.395557 8.311922 30 C 5.004135 10.122991 6.905843 7.010797 6.941137 31 C 8.189573 13.690457 10.542733 10.554052 10.451176 32 H 8.271076 5.178698 5.210915 5.570573 6.054045 33 H 5.033206 5.597513 5.503493 2.682233 3.360295 34 H 4.796127 2.563127 4.533756 2.419278 2.018533 35 H 8.148267 2.607294 4.547201 6.105582 5.836335 36 H 3.770649 6.150421 2.214983 3.379605 3.634334 37 H 2.430167 9.298186 7.695333 5.218202 5.097719 38 H 4.396479 11.095331 8.802445 7.149809 7.074919 39 H 6.755082 13.096581 10.463295 9.433291 9.335042 40 H 7.149755 11.719955 8.245200 9.026985 8.944340 41 H 4.952211 9.400882 5.974385 6.573741 6.518800 42 H 4.898749 6.199074 2.364943 3.300612 4.064137 43 H 3.909510 6.613819 3.928952 2.496451 3.443192 6 7 8 9 10 6 N 0.000000 7 N 2.263910 0.000000 8 N 2.188691 1.351466 0.000000 9 N 7.964962 6.877932 6.027125 0.000000 10 N 15.542062 14.297966 13.531484 7.600150 0.000000 11 C 1.359567 1.319962 2.079049 7.939264 15.453858 12 C 1.318630 2.208333 1.347860 6.791285 14.338730 13 C 3.586534 2.423692 1.437701 4.681823 12.120938 14 C 4.251590 3.340008 2.457487 3.772803 11.363544 15 C 4.222101 3.147211 2.839454 4.670500 12.082698 16 C 4.044689 3.636000 3.388520 5.632929 12.980821 17 C 4.624801 4.180724 4.332774 6.710823 13.827931 18 C 5.346950 4.372375 4.824902 6.960273 13.816562 19 C 5.423805 3.924301 4.406794 6.211636 13.002787 20 C 4.904260 3.280048 3.450571 5.075846 12.148064 21 C 5.695980 4.540503 3.755140 2.377899 9.923784 22 C 6.697239 5.793792 4.847668 1.339193 8.896432 23 C 8.472778 7.955052 6.834068 2.308471 7.765011 24 C 8.850786 7.978807 7.006596 1.342990 6.857337 25 C 10.270945 9.277382 8.366222 2.435498 5.387824 26 C 11.274596 10.433224 9.436631 3.712157 4.831039 27 C 12.593177 11.652558 10.705891 4.854164 3.507329 28 C 12.992968 11.840701 11.018474 5.056387 2.592701 29 C 12.139430 10.841402 10.122926 4.214768 3.511020 30 C 10.768483 9.523848 8.773602 2.830724 4.833337 31 C 14.396889 13.189386 12.400320 6.454476 1.162669 32 H 2.151034 2.098175 3.120977 8.863478 16.333403 33 H 2.150006 3.233363 2.132807 6.612728 14.076266 34 H 3.875058 4.035793 3.524329 5.827731 13.201801 35 H 6.144135 5.260470 5.827979 7.895788 14.514392 36 H 6.190569 4.680212 4.162846 2.552578 9.714748 37 H 9.214408 8.867502 7.691446 3.344595 7.698009 38 H 11.123073 10.483896 9.393768 4.066510 5.632835 39 H 13.398072 12.554131 11.556637 5.818630 3.485125 40 H 12.635548 11.194631 10.586712 4.857145 3.491254 41 H 10.164306 8.785026 8.144388 2.469039 5.655078 42 H 4.210959 2.493756 2.049665 4.760633 11.960891 43 H 4.010134 3.242166 2.081622 4.622244 11.899349 11 12 13 14 15 11 C 0.000000 12 C 2.086862 0.000000 13 C 3.456304 2.514497 0.000000 14 C 4.235511 3.199826 1.547507 0.000000 15 C 3.930768 3.575292 2.536043 1.566675 0.000000 16 C 3.975057 3.649240 3.530067 2.561235 1.397325 17 C 4.337789 4.582537 4.663028 3.837272 2.403380 18 C 4.713697 5.365411 5.054537 4.368464 2.802884 19 C 4.619956 5.260485 4.380791 3.839945 2.396511 20 C 4.228731 4.449039 3.132915 2.583428 1.395500 21 C 5.584303 4.610403 2.508515 1.473492 2.442180 22 C 6.769131 5.512028 3.575868 2.564086 3.640583 23 C 8.805353 7.212805 5.636031 4.736568 5.881901 24 C 8.974042 7.620376 5.684652 4.788064 5.792123 25 C 10.329097 9.046108 7.003248 6.153165 7.063022 26 C 11.440206 10.012909 8.092886 7.285327 8.286788 27 C 12.702361 11.338415 9.334763 8.544978 9.479779 28 C 12.960242 11.780524 9.620576 8.829018 9.616784 29 C 11.996934 10.977773 8.729472 7.927246 8.591092 30 C 10.655966 9.605227 7.390684 6.554124 7.259096 31 C 14.331072 13.189751 10.994205 10.223203 10.969457 32 H 1.081204 3.130267 4.443044 5.184770 4.667982 33 H 3.147179 1.079683 2.844491 3.318545 3.995708 34 H 4.169839 3.413313 3.752075 2.778930 2.175743 35 H 5.471853 6.307302 6.126814 5.453381 3.886959 36 H 5.845492 5.215372 2.927823 2.194557 2.681537 37 H 9.652258 7.949062 6.551446 5.686696 6.846280 38 H 11.414077 9.839837 8.105659 7.326764 8.434076 39 H 13.574158 12.124659 10.201209 9.433839 10.421888 40 H 12.386525 11.522957 9.204738 8.425327 8.953910 41 H 9.946135 9.060535 6.782667 5.942342 6.503626 42 H 3.745676 3.338136 1.087967 2.179932 2.842640 43 H 4.130045 2.791901 1.092990 2.155213 3.473942 16 17 18 19 20 16 C 0.000000 17 C 1.389109 0.000000 18 C 2.433464 1.400524 0.000000 19 C 2.765759 2.374757 1.375421 0.000000 20 C 2.405436 2.750223 2.397122 1.365089 0.000000 21 C 3.575004 4.727153 5.030030 4.288444 3.005741 22 C 4.542197 5.740418 6.164206 5.526348 4.314415 23 C 6.508004 7.734818 8.336265 7.850416 6.698022 24 C 6.612475 7.738857 8.112775 7.462061 6.338361 25 C 7.918628 8.962700 9.218390 8.505167 7.449215 26 C 9.069773 10.158596 10.503671 9.843613 8.769442 27 C 10.293065 11.322592 11.578687 10.875426 9.852715 28 C 10.503978 11.427759 11.517823 10.735467 9.797627 29 C 9.535146 10.386183 10.364856 9.527763 8.640787 30 C 8.204310 9.108860 9.155493 8.338821 7.389369 31 C 11.863836 12.742087 12.771539 11.969391 11.080390 32 H 4.611582 4.673442 4.871565 4.870589 4.750885 33 H 4.000708 5.089874 6.030079 5.973975 5.070768 34 H 1.083455 2.131578 3.400956 3.847439 3.402110 35 H 3.402833 2.150304 1.089352 2.173911 3.397278 36 H 3.972180 4.908555 4.903126 3.932283 2.700191 37 H 7.368206 8.600678 9.280314 8.863470 7.727873 38 H 9.132929 10.292995 10.771078 10.187353 9.068073 39 H 11.193525 12.252182 12.566034 11.895442 10.856450 40 H 9.933097 10.681361 10.521950 9.633015 8.841345 41 H 7.504462 8.332080 8.268224 7.395001 6.494551 42 H 4.046322 4.999590 5.092590 4.171270 2.932352 43 H 4.382091 5.610012 6.100879 5.449141 4.168705 21 22 23 24 25 21 C 0.000000 22 C 1.385656 0.000000 23 C 3.804658 2.433674 0.000000 24 C 3.532803 2.225667 1.397504 0.000000 25 C 4.804943 3.603098 2.547300 1.469763 0.000000 26 C 6.019932 4.728446 3.021437 2.507149 1.401871 27 C 7.217687 5.985680 4.404470 3.776856 2.422570 28 C 7.412280 6.328874 5.211730 4.264665 2.795127 29 C 6.470294 5.545518 4.960185 3.756487 2.422486 30 C 5.105289 4.160785 3.783285 2.477241 1.402479 31 C 8.791520 7.742868 6.616354 5.694676 4.225157 32 H 6.492880 7.729577 9.826609 9.944254 11.275719 33 H 4.645006 5.301086 6.692066 7.276724 8.727157 34 H 3.892781 4.635954 6.309367 6.641131 8.012403 35 H 6.066440 7.164791 9.292640 9.037315 10.085496 36 H 1.084502 2.091694 4.468435 3.871464 4.921405 37 H 4.853378 3.497769 1.081925 2.231889 2.932528 38 H 6.198145 4.840731 2.721824 2.743090 2.165983 39 H 8.153861 6.877381 5.065339 4.655920 3.408194 40 H 6.955287 6.189927 5.905635 4.626981 3.408359 41 H 4.475178 3.768497 4.051789 2.664953 2.148543 42 H 2.695545 3.876815 6.075783 5.884758 7.076276 43 H 2.826834 3.534384 5.249613 5.440181 6.761626 26 27 28 29 30 26 C 0.000000 27 C 1.386577 0.000000 28 C 2.410972 1.401836 0.000000 29 C 2.792791 2.430218 1.402183 0.000000 30 C 2.418901 2.793019 2.410999 1.386047 0.000000 31 C 3.717336 2.450563 1.430032 2.452865 3.718531 32 H 12.422475 13.664881 13.867575 12.856268 11.531994 33 H 9.581598 10.937921 11.497377 10.803446 9.429175 34 H 9.052558 10.331048 10.679878 9.822096 8.470413 35 H 11.375746 12.406981 12.286979 11.108636 9.951164 36 H 6.241161 7.312204 7.304227 6.218604 4.922445 37 H 2.890980 4.220025 5.257978 5.289523 4.299379 38 H 1.085354 2.132962 3.388507 3.877979 3.408853 39 H 2.151133 1.085043 2.157502 3.411505 3.878020 40 H 3.877916 3.411457 2.157737 1.085157 2.150767 41 H 3.397300 3.877662 3.399172 2.149610 1.084740 42 H 8.240733 9.397043 9.541734 8.560429 7.277830 43 H 7.724671 8.988431 9.391296 8.622294 7.298189 31 32 33 34 35 31 C 0.000000 32 H 15.222187 0.000000 33 H 12.919053 4.162569 0.000000 34 H 12.067077 4.891617 3.511022 0.000000 35 H 13.499134 5.454847 6.993935 4.273862 0.000000 36 H 8.620443 6.652776 5.423898 4.526779 5.884832 37 H 6.589641 10.690902 7.323188 7.062478 10.222831 38 H 4.581457 12.432131 9.303207 8.990155 11.676741 39 H 2.669663 14.558450 11.658951 11.165916 13.401097 40 H 2.673024 13.190680 11.435768 10.319767 11.202126 41 H 4.599415 10.772600 8.994047 7.883220 9.042219 42 H 10.865899 4.588082 3.834876 4.498657 6.126887 43 H 10.769542 5.159597 2.781774 4.405120 7.179936 36 37 38 39 40 36 H 0.000000 37 H 5.548000 0.000000 38 H 6.589181 2.238639 0.000000 39 H 8.311716 4.672881 2.459947 0.000000 40 H 6.548926 6.312565 4.963060 4.304458 0.000000 41 H 4.120453 4.776802 4.301090 4.962683 2.486350 42 H 2.697457 7.052607 8.376937 10.310472 8.929227 43 H 3.400350 6.078543 7.635467 9.786761 9.186717 41 42 43 41 H 0.000000 42 H 6.578730 0.000000 43 H 6.824300 1.785194 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3404980 0.0578818 0.0550406 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.04243 -24.75874 -24.75804 -19.24198 -14.46562 Alpha occ. eigenvalues -- -14.40789 -14.39543 -14.38218 -14.36368 -10.32873 Alpha occ. eigenvalues -- -10.31726 -10.30500 -10.29909 -10.29517 -10.29109 Alpha occ. eigenvalues -- -10.27795 -10.27776 -10.27630 -10.27626 -10.26581 Alpha occ. eigenvalues -- -10.26391 -10.25749 -10.25620 -10.25417 -10.25251 Alpha occ. eigenvalues -- -10.25079 -10.24472 -10.23333 -10.22745 -10.21300 Alpha occ. eigenvalues -- -8.05771 -6.00404 -6.00038 -5.99807 -1.24582 Alpha occ. eigenvalues -- -1.23954 -1.11131 -1.09845 -1.02422 -0.93766 Alpha occ. eigenvalues -- -0.93279 -0.91105 -0.89451 -0.87069 -0.85803 Alpha occ. eigenvalues -- -0.85651 -0.82882 -0.79746 -0.79499 -0.76994 Alpha occ. eigenvalues -- -0.76199 -0.73936 -0.69094 -0.68044 -0.65437 Alpha occ. eigenvalues -- -0.65042 -0.63544 -0.62915 -0.62036 -0.60914 Alpha occ. eigenvalues -- -0.59621 -0.58669 -0.56897 -0.56175 -0.55079 Alpha occ. eigenvalues -- -0.54218 -0.53334 -0.52052 -0.51449 -0.50965 Alpha occ. eigenvalues -- -0.49604 -0.48439 -0.47925 -0.47586 -0.47170 Alpha occ. eigenvalues -- -0.46805 -0.46045 -0.45655 -0.44926 -0.44878 Alpha occ. eigenvalues -- -0.44003 -0.43876 -0.43316 -0.42855 -0.42582 Alpha occ. eigenvalues -- -0.41990 -0.40239 -0.40049 -0.38819 -0.38704 Alpha occ. eigenvalues -- -0.38045 -0.37792 -0.37446 -0.36280 -0.35128 Alpha occ. eigenvalues -- -0.34228 -0.33765 -0.33587 -0.32673 -0.32068 Alpha occ. eigenvalues -- -0.30251 -0.29392 -0.28991 -0.27822 -0.27202 Alpha occ. eigenvalues -- -0.26847 -0.24655 -0.19638 Alpha virt. eigenvalues -- -0.16049 -0.07944 -0.03260 -0.02175 -0.00505 Alpha virt. eigenvalues -- 0.00062 0.00727 0.00821 0.02839 0.03147 Alpha virt. eigenvalues -- 0.05374 0.06018 0.07802 0.09562 0.09824 Alpha virt. eigenvalues -- 0.10341 0.11204 0.12159 0.13565 0.13884 Alpha virt. eigenvalues -- 0.14391 0.14835 0.15383 0.16094 0.16507 Alpha virt. eigenvalues -- 0.16969 0.17250 0.17447 0.18116 0.18813 Alpha virt. eigenvalues -- 0.19436 0.19892 0.20357 0.21590 0.22021 Alpha virt. eigenvalues -- 0.22981 0.23469 0.24661 0.25327 0.26511 Alpha virt. eigenvalues -- 0.26934 0.28161 0.29002 0.29583 0.30671 Alpha virt. eigenvalues -- 0.31794 0.32540 0.33694 0.34403 0.34847 Alpha virt. eigenvalues -- 0.35735 0.36595 0.38170 0.39707 0.40046 Alpha virt. eigenvalues -- 0.40889 0.43322 0.44066 0.44803 0.46342 Alpha virt. eigenvalues -- 0.47264 0.48251 0.49189 0.49257 0.49743 Alpha virt. eigenvalues -- 0.50292 0.51007 0.52089 0.52686 0.52960 Alpha virt. eigenvalues -- 0.53387 0.53592 0.54267 0.54559 0.55477 Alpha virt. eigenvalues -- 0.55806 0.56217 0.56869 0.57171 0.57394 Alpha virt. eigenvalues -- 0.58272 0.58874 0.59224 0.59612 0.59812 Alpha virt. eigenvalues -- 0.60913 0.61195 0.61878 0.62205 0.62509 Alpha virt. eigenvalues -- 0.63670 0.64085 0.64854 0.65921 0.66182 Alpha virt. eigenvalues -- 0.66319 0.66617 0.66724 0.67313 0.68120 Alpha virt. eigenvalues -- 0.70166 0.70384 0.70969 0.71333 0.72298 Alpha virt. eigenvalues -- 0.72318 0.72519 0.73489 0.74524 0.75682 Alpha virt. eigenvalues -- 0.76435 0.76838 0.77199 0.77382 0.78243 Alpha virt. eigenvalues -- 0.78510 0.78680 0.79619 0.79890 0.80773 Alpha virt. eigenvalues -- 0.81844 0.82393 0.82858 0.83093 0.83932 Alpha virt. eigenvalues -- 0.84274 0.84627 0.85240 0.86047 0.86390 Alpha virt. eigenvalues -- 0.86725 0.87474 0.88081 0.88165 0.88631 Alpha virt. eigenvalues -- 0.89689 0.89874 0.90371 0.91221 0.92331 Alpha virt. eigenvalues -- 0.92540 0.93410 0.94259 0.94915 0.95824 Alpha virt. eigenvalues -- 0.97388 0.98483 0.98571 1.00083 1.01027 Alpha virt. eigenvalues -- 1.01654 1.02455 1.03954 1.04926 1.06001 Alpha virt. eigenvalues -- 1.06949 1.09790 1.10079 1.10691 1.12438 Alpha virt. eigenvalues -- 1.12978 1.15022 1.15853 1.16370 1.17810 Alpha virt. eigenvalues -- 1.18975 1.20949 1.21280 1.21952 1.22382 Alpha virt. eigenvalues -- 1.22572 1.23952 1.24549 1.25035 1.26676 Alpha virt. eigenvalues -- 1.26897 1.28845 1.29602 1.30179 1.31385 Alpha virt. eigenvalues -- 1.31670 1.33013 1.34673 1.35150 1.35439 Alpha virt. eigenvalues -- 1.35870 1.36390 1.36836 1.37525 1.38191 Alpha virt. eigenvalues -- 1.38690 1.40037 1.40806 1.41964 1.42808 Alpha virt. eigenvalues -- 1.43332 1.43870 1.45544 1.46694 1.46867 Alpha virt. eigenvalues -- 1.47317 1.48498 1.49491 1.49729 1.50388 Alpha virt. eigenvalues -- 1.51702 1.52047 1.53062 1.53921 1.56402 Alpha virt. eigenvalues -- 1.57718 1.58977 1.61512 1.62331 1.63664 Alpha virt. eigenvalues -- 1.66232 1.66466 1.68276 1.69923 1.71515 Alpha virt. eigenvalues -- 1.72186 1.74294 1.75495 1.76039 1.76800 Alpha virt. eigenvalues -- 1.77018 1.77967 1.78913 1.79472 1.80377 Alpha virt. eigenvalues -- 1.81468 1.81878 1.82936 1.83509 1.84421 Alpha virt. eigenvalues -- 1.85023 1.86781 1.87698 1.88101 1.88448 Alpha virt. eigenvalues -- 1.89026 1.90548 1.90983 1.91604 1.91718 Alpha virt. eigenvalues -- 1.92604 1.92825 1.94360 1.95457 1.95569 Alpha virt. eigenvalues -- 1.95732 1.96457 1.97061 1.98075 1.99335 Alpha virt. eigenvalues -- 1.99909 2.00908 2.01961 2.02365 2.02959 Alpha virt. eigenvalues -- 2.04280 2.05232 2.05568 2.05903 2.06695 Alpha virt. eigenvalues -- 2.08055 2.08923 2.09857 2.10385 2.10708 Alpha virt. eigenvalues -- 2.12593 2.13522 2.14873 2.16295 2.16823 Alpha virt. eigenvalues -- 2.19017 2.19863 2.21505 2.22463 2.24091 Alpha virt. eigenvalues -- 2.24152 2.25303 2.26178 2.27171 2.27514 Alpha virt. eigenvalues -- 2.28289 2.30114 2.30592 2.30853 2.31562 Alpha virt. eigenvalues -- 2.32080 2.32614 2.34575 2.35910 2.36484 Alpha virt. eigenvalues -- 2.37610 2.38307 2.38469 2.39245 2.39771 Alpha virt. eigenvalues -- 2.41094 2.42350 2.43394 2.43964 2.44706 Alpha virt. eigenvalues -- 2.46733 2.47148 2.47858 2.48882 2.49554 Alpha virt. eigenvalues -- 2.50040 2.51008 2.51654 2.52667 2.52855 Alpha virt. eigenvalues -- 2.54462 2.55219 2.56557 2.57762 2.59428 Alpha virt. eigenvalues -- 2.59908 2.60554 2.61333 2.62822 2.63498 Alpha virt. eigenvalues -- 2.63664 2.63735 2.64204 2.65140 2.66231 Alpha virt. eigenvalues -- 2.67428 2.67675 2.69609 2.70212 2.70647 Alpha virt. eigenvalues -- 2.71755 2.74124 2.76499 2.76820 2.78436 Alpha virt. eigenvalues -- 2.80200 2.82236 2.82361 2.82947 2.83163 Alpha virt. eigenvalues -- 2.84582 2.87316 2.88826 2.90515 2.93535 Alpha virt. eigenvalues -- 2.95292 2.95804 2.97182 2.98752 3.04184 Alpha virt. eigenvalues -- 3.04329 3.06632 3.07435 3.08990 3.12765 Alpha virt. eigenvalues -- 3.14671 3.16311 3.18482 3.18711 3.21284 Alpha virt. eigenvalues -- 3.24600 3.26334 3.30206 3.32908 3.35406 Alpha virt. eigenvalues -- 3.38490 3.40821 3.41864 3.43546 3.44598 Alpha virt. eigenvalues -- 3.49150 3.51095 3.51502 3.57590 3.67497 Alpha virt. eigenvalues -- 3.82157 3.83204 3.94670 4.04154 4.05297 Alpha virt. eigenvalues -- 4.05978 4.10606 4.12050 4.12985 4.15026 Alpha virt. eigenvalues -- 4.15762 4.17700 4.18801 4.22818 4.26011 Alpha virt. eigenvalues -- 4.29106 4.33649 4.34452 4.40194 4.42016 Alpha virt. eigenvalues -- 4.42519 4.43490 4.47692 4.53100 4.62652 Alpha virt. eigenvalues -- 4.65745 4.71182 4.79120 4.90466 5.23884 Alpha virt. eigenvalues -- 5.54104 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.275249 -0.000000 -0.000003 0.022583 -0.000755 0.000000 2 F -0.000000 9.095093 0.000000 0.000000 0.000000 0.000000 3 F -0.000003 0.000000 9.131275 0.000009 0.000001 -0.000000 4 O 0.022583 0.000000 0.000009 8.207655 0.287272 -0.000067 5 H -0.000755 0.000000 0.000001 0.287272 0.386437 0.000006 6 N 0.000000 0.000000 -0.000000 -0.000067 0.000006 6.757436 7 N -0.000000 0.000000 -0.000033 0.000160 0.000003 -0.065382 8 N -0.000028 0.000000 -0.000507 -0.002637 -0.000193 -0.077020 9 N -0.073357 -0.000000 -0.000006 0.000239 0.000003 -0.000000 10 N -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C -0.000000 -0.000004 0.000018 -0.000003 0.000003 0.446180 12 C 0.000006 -0.000000 -0.000013 0.002736 -0.000372 0.506298 13 C -0.000052 0.000000 -0.001922 -0.068105 0.008642 0.005779 14 C -0.002270 -0.000020 -0.002405 0.194555 -0.025585 -0.000076 15 C 0.000865 0.004262 -0.062064 -0.035699 -0.004924 -0.000205 16 C -0.000021 -0.040588 0.002133 -0.004250 0.003752 -0.000504 17 C -0.000008 0.276673 0.000068 0.000944 -0.000021 -0.000081 18 C 0.000001 -0.041952 0.001977 -0.000008 -0.000031 0.000000 19 C -0.000002 0.004030 -0.038984 -0.000085 0.000015 0.000005 20 C -0.000066 0.000058 0.249036 0.002554 0.000424 0.000032 21 C -0.075490 0.000000 -0.002351 -0.055216 -0.003890 -0.000002 22 C 0.263051 0.000000 0.000816 -0.007821 0.001354 0.000000 23 C 0.299086 0.000000 0.000000 0.000604 -0.000156 0.000000 24 C -0.074469 0.000000 -0.000000 0.000026 -0.000002 -0.000000 25 C 0.001960 0.000000 0.000000 0.000000 0.000000 0.000000 26 C 0.000149 -0.000000 0.000000 0.000000 0.000000 0.000000 27 C 0.000001 0.000000 -0.000000 0.000000 -0.000000 0.000000 28 C -0.000001 0.000000 0.000000 0.000000 -0.000000 0.000000 29 C 0.000014 0.000000 -0.000000 0.000000 -0.000000 -0.000000 30 C 0.000143 -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 -0.041960 33 H 0.000028 0.000000 0.000000 0.004927 -0.000188 -0.030009 34 H -0.000060 -0.000805 -0.000014 0.008207 0.000656 0.000079 35 H -0.000000 0.000061 -0.000008 -0.000000 -0.000000 0.000000 36 H 0.004296 -0.000000 0.018216 0.002643 -0.000034 -0.000000 37 H -0.027942 0.000000 0.000000 -0.000000 0.000000 0.000000 38 H -0.000003 -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 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14 C -0.002667 -0.045462 0.002739 -0.000000 -0.000078 -0.001793 15 C 0.000148 -0.011357 -0.000075 -0.000000 0.000498 -0.000147 16 C -0.001266 0.004282 0.000000 0.000000 0.000549 0.003181 17 C 0.000229 -0.000243 -0.000000 0.000000 0.000507 -0.000025 18 C -0.000178 0.000060 0.000000 0.000000 0.000023 0.000005 19 C 0.000100 -0.000320 -0.000001 0.000000 0.000008 -0.000037 20 C 0.003983 -0.002684 -0.000020 0.000000 0.000006 -0.000019 21 C -0.000141 0.005079 -0.049333 0.000000 -0.000008 0.000337 22 C -0.000001 -0.000016 0.377248 0.000000 -0.000000 -0.000002 23 C -0.000000 -0.000000 -0.110799 -0.000000 0.000000 -0.000000 24 C -0.000000 -0.000000 0.459572 -0.000000 -0.000000 0.000000 25 C -0.000000 0.000000 -0.065086 0.000012 -0.000000 -0.000000 26 C -0.000000 -0.000000 0.004913 -0.000088 -0.000000 -0.000000 27 C -0.000000 0.000000 -0.000123 -0.000129 0.000000 0.000000 28 C -0.000000 -0.000000 -0.000004 -0.096981 0.000000 0.000000 29 C -0.000000 0.000000 0.000629 -0.000062 0.000000 -0.000000 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24 C -0.007012 -0.010266 -0.000166 -0.000159 -0.011086 0.000000 25 C -0.004635 -0.036051 0.002620 0.002732 -0.038114 0.000000 26 C 0.002391 0.372469 -0.028619 0.000482 0.004309 0.000000 27 C 0.000066 -0.030832 0.379149 0.003882 0.000456 -0.000000 28 C 0.000001 0.003349 -0.037511 -0.038609 0.003359 0.000000 29 C 0.000001 0.000510 0.003815 0.379997 -0.032730 0.000000 30 C -0.000176 0.004389 0.000531 -0.028281 0.377379 -0.000000 31 C 0.000000 -0.000203 -0.005245 -0.005424 -0.000176 0.000000 32 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000021 33 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000096 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 0.000073 0.000492 37 H 0.457286 0.002410 -0.000002 0.000000 -0.000009 0.000000 38 H 0.002410 0.542411 -0.004184 0.000015 -0.000130 0.000000 39 H -0.000002 -0.004184 0.517097 -0.000129 0.000014 0.000000 40 H 0.000000 0.000015 -0.000129 0.515504 -0.003939 0.000000 41 H -0.000009 -0.000130 0.000014 -0.003939 0.511449 0.000000 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.486112 43 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.017458 43 1 S 0.000958 2 F -0.000000 3 F 0.000141 4 O -0.001578 5 H -0.000294 6 N 0.000081 7 N 0.002665 8 N -0.036127 9 N -0.000020 10 N 0.000000 11 C -0.000245 12 C -0.000664 13 C 0.384242 14 C -0.040560 15 C 0.006034 16 C 0.000037 17 C -0.000001 18 C -0.000000 19 C -0.000001 20 C 0.000016 21 C -0.001872 22 C 0.001040 23 C -0.000002 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 0.001046 34 H -0.000010 35 H -0.000000 36 H 0.000071 37 H 0.000000 38 H -0.000000 39 H 0.000000 40 H -0.000000 41 H -0.000000 42 H -0.017458 43 H 0.516164 Mulliken charges: 1 1 S 0.386066 2 F -0.296809 3 F -0.307087 4 O -0.562495 5 H 0.348082 6 N -0.500413 7 N -0.274308 8 N -0.298861 9 N -0.496965 10 N -0.507867 11 C 0.192783 12 C 0.279645 13 C -0.072669 14 C 0.147623 15 C -0.015829 16 C -0.225104 17 C 0.354987 18 C -0.220393 19 C -0.134976 20 C 0.324073 21 C -0.090112 22 C 0.047899 23 C -0.367684 24 C 0.287194 25 C 0.054786 26 C -0.151169 27 C -0.113849 28 C 0.051539 29 C -0.108259 30 C -0.133116 31 C 0.277569 32 H 0.160412 33 H 0.179014 34 H 0.153695 35 H 0.157853 36 H 0.210010 37 H 0.210567 38 H 0.151664 39 H 0.172074 40 H 0.173411 41 H 0.173665 42 H 0.197019 43 H 0.186332 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.386066 2 F -0.296809 3 F -0.307087 4 O -0.214412 6 N -0.500413 7 N -0.274308 8 N -0.298861 9 N -0.496965 10 N -0.507867 11 C 0.353195 12 C 0.458659 13 C 0.310681 14 C 0.147623 15 C -0.015829 16 C -0.071409 17 C 0.354987 18 C -0.062540 19 C -0.134976 20 C 0.324073 21 C 0.119898 22 C 0.047899 23 C -0.157117 24 C 0.287194 25 C 0.054786 26 C 0.000496 27 C 0.058225 28 C 0.051539 29 C 0.065152 30 C 0.040548 31 C 0.277569 Electronic spatial extent (au): = 101906.4706 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0366 Y= -7.2063 Z= 3.9008 Tot= 8.1943 Quadrupole moment (field-independent basis, Debye-Ang): XX= -181.8577 YY= -281.0938 ZZ= -203.4143 XY= -9.9141 XZ= 31.2785 YZ= -41.8465 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 40.2642 YY= -58.9718 ZZ= 18.7076 XY= -9.9141 XZ= 31.2785 YZ= -41.8465 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1140.4056 YYY= -5215.8441 ZZZ= -5253.7097 XYY= -532.8388 XXY= -1394.9169 XXZ= -1169.2226 XZZ= -1.8239 YZZ= -2357.1920 YYZ= -1987.7786 XYZ= 149.1729 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7426.9586 YYYY= -75894.5084 ZZZZ= -109540.6803 XXXY= -8344.4255 XXXZ= -5505.0856 YYYX= -10201.9335 YYYZ= -36774.6947 ZZZX= -1510.0639 ZZZY= -51194.8813 XXYY= -12339.2021 XXZZ= -12608.5731 YYZZ= -35321.8970 XXYZ= -9117.7864 YYXZ= -1298.2880 ZZXY= -501.6651 N-N= 2.816347700565D+03 E-N=-9.738086553547D+03 KE= 1.741037658669D+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=toluene)\\gaussian input\\0,1\S,2.188521207 ,5.3223690146,7.7664894653\F,-0.0890984577,7.408600953,1.3008642517\F, 3.0186267035,10.1380051355,4.8548654381\O,2.7041677783,5.9021742822,5. 0795442381\H,1.7518977548,5.7406888313,5.0410083185\N,4.8009213875,6.2 070546034,1.5240903663\N,4.7967145758,8.2134455183,2.5727393863\N,4.68 22042343,7.2069902922,3.4673878692\N,1.8884556542,7.7042084762,8.78471 645\N,-0.1054942786,9.175428847,15.9695582877\C,4.8682643879,7.5614953 44,1.4272523313\C,4.6740988069,6.0228380554,2.8236149167\C,4.422044050 7,7.4848960189,4.8537748642\C,2.9211588266,7.2945764848,5.1791973963\C ,2.0666108942,8.088743139,4.1334836524\C,1.3098858923,7.3882765815,3.1 904931327\C,0.6339956001,8.0947933887,2.203765698\C,0.6352015906,9.495 0525389,2.1765674534\C,1.4235351012,10.1500078571,3.093816664\C,2.1477 793097,9.4784753341,4.0361441457\C,2.5673597053,7.8219013038,6.5088336 09\C,2.2065619137,7.097836702,7.6338215154\C,1.7551996362,5.4824768698 ,9.3972431419\C,1.6459089223,6.8248144064,9.7703426687\C,1.277094909,7 .3076518765,11.1086424305\C,1.2142595876,6.4430814162,12.2103739714\C, 0.8583270447,6.9194695763,13.4629564188\C,0.5612467155,8.2792669671,13 .6298044214\C,0.6267180314,9.1539060755,12.535804495\C,0.9831228778,8. 6672062907,11.2879161539\C,0.1936701912,8.7742512749,14.9201030918\H,4 .9805658495,8.0828308352,0.4867202912\H,4.5744994526,5.0806368248,3.34 13521117\H,1.289098676,6.3054738407,3.1591711852\H,-0.0254237626,10.00 89994733,1.4793435344\H,2.5804720096,8.8986506002,6.6376072716\H,1.581 2309993,4.6065615222,10.008036285\H,1.4567828954,5.3908288275,12.10110 61309\H,0.8128398826,6.248916457,14.3147822351\H,0.3966975727,10.20565 03011,12.6717856392\H,1.037384334,9.3332009157,10.4334180654\H,4.72483 43059,8.5117567259,5.0475446935\H,4.9970562312,6.802511221,5.484915313 1\\Version=ES64L-G16RevA.03\HF=-1753.5775794\RMSD=1.986e-09\RMSF=4.449 e-07\Dipole=0.0143878,-2.8351575,1.5346773\Quadrupole=29.9354644,-43.8 441187,13.9086543,-7.3708789,23.2548072,-31.1118183\PG=C01 [X(C21H13F2 N5O1S1)]\\@ IN THE LONG RUN, DIGGING FOR TRUTH HAS ALWAYS PROVED NOT ONLY MORE INTERESTING BUT MORE PROFITABLE THAN DIGGING FOR GOLD. -- GEORGE R. HARRISON Job cpu time: 0 days 5 hours 45 minutes 33.2 seconds. Elapsed time: 0 days 1 hours 27 minutes 18.7 seconds. File lengths (MBytes): RWF= 350 Int= 0 D2E= 0 Chk= 26 Scr= 1 Normal termination of Gaussian 16 at Tue Apr 4 10:19:05 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-15847.chk" -------------- gaussian input -------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). S,0,2.188521207,5.3223690146,7.7664894653 F,0,-0.0890984577,7.408600953,1.3008642517 F,0,3.0186267035,10.1380051355,4.8548654381 O,0,2.7041677783,5.9021742822,5.0795442381 H,0,1.7518977548,5.7406888313,5.0410083185 N,0,4.8009213875,6.2070546034,1.5240903663 N,0,4.7967145758,8.2134455183,2.5727393863 N,0,4.6822042343,7.2069902922,3.4673878692 N,0,1.8884556542,7.7042084762,8.78471645 N,0,-0.1054942786,9.175428847,15.9695582877 C,0,4.8682643879,7.561495344,1.4272523313 C,0,4.6740988069,6.0228380554,2.8236149167 C,0,4.4220440507,7.4848960189,4.8537748642 C,0,2.9211588266,7.2945764848,5.1791973963 C,0,2.0666108942,8.088743139,4.1334836524 C,0,1.3098858923,7.3882765815,3.1904931327 C,0,0.6339956001,8.0947933887,2.203765698 C,0,0.6352015906,9.4950525389,2.1765674534 C,0,1.4235351012,10.1500078571,3.093816664 C,0,2.1477793097,9.4784753341,4.0361441457 C,0,2.5673597053,7.8219013038,6.508833609 C,0,2.2065619137,7.097836702,7.6338215154 C,0,1.7551996362,5.4824768698,9.3972431419 C,0,1.6459089223,6.8248144064,9.7703426687 C,0,1.277094909,7.3076518765,11.1086424305 C,0,1.2142595876,6.4430814162,12.2103739714 C,0,0.8583270447,6.9194695763,13.4629564188 C,0,0.5612467155,8.2792669671,13.6298044214 C,0,0.6267180314,9.1539060755,12.535804495 C,0,0.9831228778,8.6672062907,11.2879161539 C,0,0.1936701912,8.7742512749,14.9201030918 H,0,4.9805658495,8.0828308352,0.4867202912 H,0,4.5744994526,5.0806368248,3.3413521117 H,0,1.289098676,6.3054738407,3.1591711852 H,0,-0.0254237626,10.0089994733,1.4793435344 H,0,2.5804720096,8.8986506002,6.6376072716 H,0,1.5812309993,4.6065615222,10.008036285 H,0,1.4567828954,5.3908288275,12.1011061309 H,0,0.8128398826,6.248916457,14.3147822351 H,0,0.3966975727,10.2056503011,12.6717856392 H,0,1.037384334,9.3332009157,10.4334180654 H,0,4.7248343059,8.5117567259,5.0475446935 H,0,4.9970562312,6.802511221,5.4849153131 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,22) 1.7805 calculate D2E/DX2 analytically ! ! R2 R(1,23) 1.6949 calculate D2E/DX2 analytically ! ! R3 R(2,17) 1.345 calculate D2E/DX2 analytically ! ! R4 R(3,20) 1.3652 calculate D2E/DX2 analytically ! ! R5 R(4,5) 0.9666 calculate D2E/DX2 analytically ! ! R6 R(4,14) 1.4127 calculate D2E/DX2 analytically ! ! R7 R(6,11) 1.3596 calculate D2E/DX2 analytically ! ! R8 R(6,12) 1.3186 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.3515 calculate D2E/DX2 analytically ! ! R10 R(7,11) 1.32 calculate D2E/DX2 analytically ! ! R11 R(8,12) 1.3479 calculate D2E/DX2 analytically ! ! R12 R(8,13) 1.4377 calculate D2E/DX2 analytically ! ! R13 R(9,22) 1.3392 calculate D2E/DX2 analytically ! ! R14 R(9,24) 1.343 calculate D2E/DX2 analytically ! ! R15 R(10,31) 1.1627 calculate D2E/DX2 analytically ! ! R16 R(11,32) 1.0812 calculate D2E/DX2 analytically ! ! R17 R(12,33) 1.0797 calculate D2E/DX2 analytically ! ! R18 R(13,14) 1.5475 calculate D2E/DX2 analytically ! ! R19 R(13,42) 1.088 calculate D2E/DX2 analytically ! ! R20 R(13,43) 1.093 calculate D2E/DX2 analytically ! ! R21 R(14,15) 1.5667 calculate D2E/DX2 analytically ! ! R22 R(14,21) 1.4735 calculate D2E/DX2 analytically ! ! R23 R(15,16) 1.3973 calculate D2E/DX2 analytically ! ! R24 R(15,20) 1.3955 calculate D2E/DX2 analytically ! ! R25 R(16,17) 1.3891 calculate D2E/DX2 analytically ! ! R26 R(16,34) 1.0835 calculate D2E/DX2 analytically ! ! R27 R(17,18) 1.4005 calculate D2E/DX2 analytically ! ! R28 R(18,19) 1.3754 calculate D2E/DX2 analytically ! ! R29 R(18,35) 1.0894 calculate D2E/DX2 analytically ! ! R30 R(19,20) 1.3651 calculate D2E/DX2 analytically ! ! R31 R(21,22) 1.3857 calculate D2E/DX2 analytically ! ! R32 R(21,36) 1.0845 calculate D2E/DX2 analytically ! ! R33 R(23,24) 1.3975 calculate D2E/DX2 analytically ! ! R34 R(23,37) 1.0819 calculate D2E/DX2 analytically ! ! R35 R(24,25) 1.4698 calculate D2E/DX2 analytically ! ! R36 R(25,26) 1.4019 calculate D2E/DX2 analytically ! ! R37 R(25,30) 1.4025 calculate D2E/DX2 analytically ! ! R38 R(26,27) 1.3866 calculate D2E/DX2 analytically ! ! R39 R(26,38) 1.0854 calculate D2E/DX2 analytically ! ! R40 R(27,28) 1.4018 calculate D2E/DX2 analytically ! ! R41 R(27,39) 1.085 calculate D2E/DX2 analytically ! ! R42 R(28,29) 1.4022 calculate D2E/DX2 analytically ! ! R43 R(28,31) 1.43 calculate D2E/DX2 analytically ! ! R44 R(29,30) 1.386 calculate D2E/DX2 analytically ! ! R45 R(29,40) 1.0852 calculate D2E/DX2 analytically ! ! R46 R(30,41) 1.0847 calculate D2E/DX2 analytically ! ! A1 A(22,1,23) 88.8589 calculate D2E/DX2 analytically ! ! A2 A(5,4,14) 108.5893 calculate D2E/DX2 analytically ! ! A3 A(11,6,12) 102.3648 calculate D2E/DX2 analytically ! ! A4 A(8,7,11) 102.1955 calculate D2E/DX2 analytically ! ! A5 A(7,8,12) 109.7911 calculate D2E/DX2 analytically ! ! A6 A(7,8,13) 120.6463 calculate D2E/DX2 analytically ! ! A7 A(12,8,13) 128.9994 calculate D2E/DX2 analytically ! ! A8 A(22,9,24) 112.1557 calculate D2E/DX2 analytically ! ! A9 A(6,11,7) 115.3126 calculate D2E/DX2 analytically ! ! A10 A(6,11,32) 123.1934 calculate D2E/DX2 analytically ! ! A11 A(7,11,32) 121.4922 calculate D2E/DX2 analytically ! ! A12 A(6,12,8) 110.3279 calculate D2E/DX2 analytically ! ! A13 A(6,12,33) 127.1113 calculate D2E/DX2 analytically ! ! A14 A(8,12,33) 122.5607 calculate D2E/DX2 analytically ! ! A15 A(8,13,14) 110.7637 calculate D2E/DX2 analytically ! ! A16 A(8,13,42) 107.6876 calculate D2E/DX2 analytically ! ! A17 A(8,13,43) 109.935 calculate D2E/DX2 analytically ! ! A18 A(14,13,42) 110.3985 calculate D2E/DX2 analytically ! ! A19 A(14,13,43) 108.1816 calculate D2E/DX2 analytically ! ! A20 A(42,13,43) 109.8771 calculate D2E/DX2 analytically ! ! A21 A(4,14,13) 104.7944 calculate D2E/DX2 analytically ! ! A22 A(4,14,15) 111.6389 calculate D2E/DX2 analytically ! ! A23 A(4,14,21) 112.3026 calculate D2E/DX2 analytically ! ! A24 A(13,14,15) 109.0453 calculate D2E/DX2 analytically ! ! A25 A(13,14,21) 112.2483 calculate D2E/DX2 analytically ! ! A26 A(15,14,21) 106.8537 calculate D2E/DX2 analytically ! ! A27 A(14,15,16) 119.4542 calculate D2E/DX2 analytically ! ! A28 A(14,15,20) 121.3087 calculate D2E/DX2 analytically ! ! A29 A(16,15,20) 118.9238 calculate D2E/DX2 analytically ! ! A30 A(15,16,17) 119.2031 calculate D2E/DX2 analytically ! ! A31 A(15,16,34) 122.0655 calculate D2E/DX2 analytically ! ! A32 A(17,16,34) 118.5832 calculate D2E/DX2 analytically ! ! A33 A(2,17,16) 118.6173 calculate D2E/DX2 analytically ! ! A34 A(2,17,18) 119.836 calculate D2E/DX2 analytically ! ! A35 A(16,17,18) 121.4592 calculate D2E/DX2 analytically ! ! A36 A(17,18,19) 117.6221 calculate D2E/DX2 analytically ! ! A37 A(17,18,35) 118.9214 calculate D2E/DX2 analytically ! ! A38 A(19,18,35) 123.3503 calculate D2E/DX2 analytically ! ! A39 A(18,19,20) 122.0184 calculate D2E/DX2 analytically ! ! A40 A(3,20,15) 118.4499 calculate D2E/DX2 analytically ! ! A41 A(3,20,19) 120.9824 calculate D2E/DX2 analytically ! ! A42 A(15,20,19) 120.477 calculate D2E/DX2 analytically ! ! A43 A(14,21,22) 127.4546 calculate D2E/DX2 analytically ! ! A44 A(14,21,36) 117.3588 calculate D2E/DX2 analytically ! ! A45 A(22,21,36) 115.1857 calculate D2E/DX2 analytically ! ! A46 A(1,22,9) 112.6478 calculate D2E/DX2 analytically ! ! A47 A(1,22,21) 125.7462 calculate D2E/DX2 analytically ! ! A48 A(9,22,21) 121.532 calculate D2E/DX2 analytically ! ! A49 A(1,23,24) 111.5674 calculate D2E/DX2 analytically ! ! A50 A(1,23,37) 120.5176 calculate D2E/DX2 analytically ! ! A51 A(24,23,37) 127.9038 calculate D2E/DX2 analytically ! ! A52 A(9,24,23) 114.7649 calculate D2E/DX2 analytically ! ! A53 A(9,24,25) 119.8987 calculate D2E/DX2 analytically ! ! A54 A(23,24,25) 125.3287 calculate D2E/DX2 analytically ! ! A55 A(24,25,26) 121.6178 calculate D2E/DX2 analytically ! ! A56 A(24,25,30) 119.1731 calculate D2E/DX2 analytically ! ! A57 A(26,25,30) 119.209 calculate D2E/DX2 analytically ! ! A58 A(25,26,27) 120.6352 calculate D2E/DX2 analytically ! ! A59 A(25,26,38) 120.5827 calculate D2E/DX2 analytically ! ! A60 A(27,26,38) 118.7768 calculate D2E/DX2 analytically ! ! A61 A(26,27,28) 119.6821 calculate D2E/DX2 analytically ! ! A62 A(26,27,39) 120.5062 calculate D2E/DX2 analytically ! ! A63 A(28,27,39) 119.811 calculate D2E/DX2 analytically ! ! A64 A(27,28,29) 120.1528 calculate D2E/DX2 analytically ! ! A65 A(27,28,31) 119.8426 calculate D2E/DX2 analytically ! ! A66 A(29,28,31) 120.0045 calculate D2E/DX2 analytically ! ! A67 A(28,29,30) 119.6972 calculate D2E/DX2 analytically ! ! A68 A(28,29,40) 119.795 calculate D2E/DX2 analytically ! ! A69 A(30,29,40) 120.5078 calculate D2E/DX2 analytically ! ! A70 A(25,30,29) 120.6224 calculate D2E/DX2 analytically ! ! A71 A(25,30,41) 118.9467 calculate D2E/DX2 analytically ! ! A72 A(29,30,41) 120.4308 calculate D2E/DX2 analytically ! ! A73 L(10,31,28,39,-1) 179.9369 calculate D2E/DX2 analytically ! ! A74 L(10,31,28,39,-2) 179.9722 calculate D2E/DX2 analytically ! ! D1 D(23,1,22,9) -0.3381 calculate D2E/DX2 analytically ! ! D2 D(23,1,22,21) 176.5556 calculate D2E/DX2 analytically ! ! D3 D(22,1,23,24) -0.1029 calculate D2E/DX2 analytically ! ! D4 D(22,1,23,37) 178.7713 calculate D2E/DX2 analytically ! ! D5 D(5,4,14,13) -165.2538 calculate D2E/DX2 analytically ! ! D6 D(5,4,14,15) -47.3578 calculate D2E/DX2 analytically ! ! D7 D(5,4,14,21) 72.6327 calculate D2E/DX2 analytically ! ! D8 D(12,6,11,7) 0.2425 calculate D2E/DX2 analytically ! ! D9 D(12,6,11,32) 179.7632 calculate D2E/DX2 analytically ! ! D10 D(11,6,12,8) -0.7153 calculate D2E/DX2 analytically ! ! D11 D(11,6,12,33) 179.2348 calculate D2E/DX2 analytically ! ! D12 D(11,7,8,12) -0.7505 calculate D2E/DX2 analytically ! ! D13 D(11,7,8,13) -172.8884 calculate D2E/DX2 analytically ! ! D14 D(8,7,11,6) 0.3142 calculate D2E/DX2 analytically ! ! D15 D(8,7,11,32) -179.2153 calculate D2E/DX2 analytically ! ! D16 D(7,8,12,6) 0.9733 calculate D2E/DX2 analytically ! ! D17 D(7,8,12,33) -178.9795 calculate D2E/DX2 analytically ! ! D18 D(13,8,12,6) 172.2634 calculate D2E/DX2 analytically ! ! D19 D(13,8,12,33) -7.6894 calculate D2E/DX2 analytically ! ! D20 D(7,8,13,14) 99.4633 calculate D2E/DX2 analytically ! ! D21 D(7,8,13,42) -21.3447 calculate D2E/DX2 analytically ! ! D22 D(7,8,13,43) -141.0329 calculate D2E/DX2 analytically ! ! D23 D(12,8,13,14) -71.0036 calculate D2E/DX2 analytically ! ! D24 D(12,8,13,42) 168.1885 calculate D2E/DX2 analytically ! ! D25 D(12,8,13,43) 48.5002 calculate D2E/DX2 analytically ! ! D26 D(24,9,22,1) 0.7007 calculate D2E/DX2 analytically ! ! D27 D(24,9,22,21) -176.3416 calculate D2E/DX2 analytically ! ! D28 D(22,9,24,23) -0.799 calculate D2E/DX2 analytically ! ! D29 D(22,9,24,25) -179.8411 calculate D2E/DX2 analytically ! ! D30 D(8,13,14,4) 69.184 calculate D2E/DX2 analytically ! ! D31 D(8,13,14,15) -50.4633 calculate D2E/DX2 analytically ! ! D32 D(8,13,14,21) -168.667 calculate D2E/DX2 analytically ! ! D33 D(42,13,14,4) -171.6291 calculate D2E/DX2 analytically ! ! D34 D(42,13,14,15) 68.7236 calculate D2E/DX2 analytically ! ! D35 D(42,13,14,21) -49.4802 calculate D2E/DX2 analytically ! ! D36 D(43,13,14,4) -51.3678 calculate D2E/DX2 analytically ! ! D37 D(43,13,14,15) -171.0151 calculate D2E/DX2 analytically ! ! D38 D(43,13,14,21) 70.7812 calculate D2E/DX2 analytically ! ! D39 D(4,14,15,16) -5.0908 calculate D2E/DX2 analytically ! ! D40 D(4,14,15,20) -178.5935 calculate D2E/DX2 analytically ! ! D41 D(13,14,15,16) 110.2227 calculate D2E/DX2 analytically ! ! D42 D(13,14,15,20) -63.28 calculate D2E/DX2 analytically ! ! D43 D(21,14,15,16) -128.2368 calculate D2E/DX2 analytically ! ! D44 D(21,14,15,20) 58.2605 calculate D2E/DX2 analytically ! ! D45 D(4,14,21,22) 7.2772 calculate D2E/DX2 analytically ! ! D46 D(4,14,21,36) -172.3525 calculate D2E/DX2 analytically ! ! D47 D(13,14,21,22) -110.4974 calculate D2E/DX2 analytically ! ! D48 D(13,14,21,36) 69.873 calculate D2E/DX2 analytically ! ! D49 D(15,14,21,22) 130.0099 calculate D2E/DX2 analytically ! ! D50 D(15,14,21,36) -49.6197 calculate D2E/DX2 analytically ! ! D51 D(14,15,16,17) -175.2194 calculate D2E/DX2 analytically ! ! D52 D(14,15,16,34) 0.2925 calculate D2E/DX2 analytically ! ! D53 D(20,15,16,17) -1.561 calculate D2E/DX2 analytically ! ! D54 D(20,15,16,34) 173.9509 calculate D2E/DX2 analytically ! ! D55 D(14,15,20,3) 1.5929 calculate D2E/DX2 analytically ! ! D56 D(14,15,20,19) 178.1627 calculate D2E/DX2 analytically ! ! D57 D(16,15,20,3) -171.9435 calculate D2E/DX2 analytically ! ! D58 D(16,15,20,19) 4.6263 calculate D2E/DX2 analytically ! ! D59 D(15,16,17,2) 179.8947 calculate D2E/DX2 analytically ! ! D60 D(15,16,17,18) -3.5129 calculate D2E/DX2 analytically ! ! D61 D(34,16,17,2) 4.2256 calculate D2E/DX2 analytically ! ! D62 D(34,16,17,18) -179.1819 calculate D2E/DX2 analytically ! ! D63 D(2,17,18,19) -177.9903 calculate D2E/DX2 analytically ! ! D64 D(2,17,18,35) 5.63 calculate D2E/DX2 analytically ! ! D65 D(16,17,18,19) 5.4581 calculate D2E/DX2 analytically ! ! D66 D(16,17,18,35) -170.9215 calculate D2E/DX2 analytically ! ! D67 D(17,18,19,20) -2.3561 calculate D2E/DX2 analytically ! ! D68 D(35,18,19,20) 173.8501 calculate D2E/DX2 analytically ! ! D69 D(18,19,20,3) 173.8289 calculate D2E/DX2 analytically ! ! D70 D(18,19,20,15) -2.6531 calculate D2E/DX2 analytically ! ! D71 D(14,21,22,1) 4.3151 calculate D2E/DX2 analytically ! ! D72 D(14,21,22,9) -179.0487 calculate D2E/DX2 analytically ! ! D73 D(36,21,22,1) -176.0484 calculate D2E/DX2 analytically ! ! D74 D(36,21,22,9) 0.5879 calculate D2E/DX2 analytically ! ! D75 D(1,23,24,9) 0.5342 calculate D2E/DX2 analytically ! ! D76 D(1,23,24,25) 179.5164 calculate D2E/DX2 analytically ! ! D77 D(37,23,24,9) -178.2366 calculate D2E/DX2 analytically ! ! D78 D(37,23,24,25) 0.7456 calculate D2E/DX2 analytically ! ! D79 D(9,24,25,26) -170.167 calculate D2E/DX2 analytically ! ! D80 D(9,24,25,30) 9.7213 calculate D2E/DX2 analytically ! ! D81 D(23,24,25,26) 10.8991 calculate D2E/DX2 analytically ! ! D82 D(23,24,25,30) -169.2125 calculate D2E/DX2 analytically ! ! D83 D(24,25,26,27) -179.7193 calculate D2E/DX2 analytically ! ! D84 D(24,25,26,38) 1.132 calculate D2E/DX2 analytically ! ! D85 D(30,25,26,27) 0.3923 calculate D2E/DX2 analytically ! ! D86 D(30,25,26,38) -178.7563 calculate D2E/DX2 analytically ! ! D87 D(24,25,30,29) 179.7402 calculate D2E/DX2 analytically ! ! D88 D(24,25,30,41) -0.1622 calculate D2E/DX2 analytically ! ! D89 D(26,25,30,29) -0.3687 calculate D2E/DX2 analytically ! ! D90 D(26,25,30,41) 179.7289 calculate D2E/DX2 analytically ! ! D91 D(25,26,27,28) -0.1379 calculate D2E/DX2 analytically ! ! D92 D(25,26,27,39) -179.8417 calculate D2E/DX2 analytically ! ! D93 D(38,26,27,28) 179.0259 calculate D2E/DX2 analytically ! ! D94 D(38,26,27,39) -0.6778 calculate D2E/DX2 analytically ! ! D95 D(26,27,28,29) -0.1448 calculate D2E/DX2 analytically ! ! D96 D(26,27,28,31) 179.9952 calculate D2E/DX2 analytically ! ! D97 D(39,27,28,29) 179.5611 calculate D2E/DX2 analytically ! ! D98 D(39,27,28,31) -0.2989 calculate D2E/DX2 analytically ! ! D99 D(27,28,29,30) 0.1681 calculate D2E/DX2 analytically ! ! D100 D(27,28,29,40) -179.9276 calculate D2E/DX2 analytically ! ! D101 D(31,28,29,30) -179.9721 calculate D2E/DX2 analytically ! ! D102 D(31,28,29,40) -0.0678 calculate D2E/DX2 analytically ! ! D103 D(28,29,30,25) 0.0911 calculate D2E/DX2 analytically ! ! D104 D(28,29,30,41) 179.9921 calculate D2E/DX2 analytically ! ! D105 D(40,29,30,25) -179.8126 calculate D2E/DX2 analytically ! ! D106 D(40,29,30,41) 0.0884 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 2.188521 5.322369 7.766489 2 9 0 -0.089098 7.408601 1.300864 3 9 0 3.018627 10.138005 4.854865 4 8 0 2.704168 5.902174 5.079544 5 1 0 1.751898 5.740689 5.041008 6 7 0 4.800921 6.207055 1.524090 7 7 0 4.796715 8.213446 2.572739 8 7 0 4.682204 7.206990 3.467388 9 7 0 1.888456 7.704208 8.784716 10 7 0 -0.105494 9.175429 15.969558 11 6 0 4.868264 7.561495 1.427252 12 6 0 4.674099 6.022838 2.823615 13 6 0 4.422044 7.484896 4.853775 14 6 0 2.921159 7.294576 5.179197 15 6 0 2.066611 8.088743 4.133484 16 6 0 1.309886 7.388277 3.190493 17 6 0 0.633996 8.094793 2.203766 18 6 0 0.635202 9.495053 2.176567 19 6 0 1.423535 10.150008 3.093817 20 6 0 2.147779 9.478475 4.036144 21 6 0 2.567360 7.821901 6.508834 22 6 0 2.206562 7.097837 7.633822 23 6 0 1.755200 5.482477 9.397243 24 6 0 1.645909 6.824814 9.770343 25 6 0 1.277095 7.307652 11.108642 26 6 0 1.214260 6.443081 12.210374 27 6 0 0.858327 6.919470 13.462956 28 6 0 0.561247 8.279267 13.629804 29 6 0 0.626718 9.153906 12.535804 30 6 0 0.983123 8.667206 11.287916 31 6 0 0.193670 8.774251 14.920103 32 1 0 4.980566 8.082831 0.486720 33 1 0 4.574499 5.080637 3.341352 34 1 0 1.289099 6.305474 3.159171 35 1 0 -0.025424 10.008999 1.479344 36 1 0 2.580472 8.898651 6.637607 37 1 0 1.581231 4.606562 10.008036 38 1 0 1.456783 5.390829 12.101106 39 1 0 0.812840 6.248916 14.314782 40 1 0 0.396698 10.205650 12.671786 41 1 0 1.037384 9.333201 10.433418 42 1 0 4.724834 8.511757 5.047545 43 1 0 4.997056 6.802511 5.484915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165488 0.000000 3 F 5.688320 5.453304 0.000000 4 O 2.796737 4.934580 4.253425 0.000000 5 H 2.791752 4.489975 4.579917 0.966634 0.000000 6 N 6.824577 5.040420 5.451881 4.138910 4.677901 7 N 6.491228 5.112398 3.474712 4.000600 4.634413 8 N 5.315311 5.244025 3.644644 2.866046 3.634971 9 N 2.607678 7.746364 4.758611 4.200121 4.229587 10 N 9.348739 14.774726 11.585469 11.713275 11.605195 11 C 7.237447 4.961330 4.669914 4.558058 5.107476 12 C 5.576806 5.189138 4.878644 2.997400 3.679090 13 C 4.260171 5.742769 3.001428 2.346717 3.194839 14 C 3.334732 4.910816 2.863525 1.412728 1.949573 15 C 4.567978 3.624005 2.371961 2.466291 2.536928 16 C 5.097030 2.351227 3.640184 2.778675 2.516809 17 C 6.406776 1.344974 4.109685 4.166929 3.852461 18 C 7.146420 2.375868 3.642442 5.061291 4.852554 19 C 6.762039 3.608054 2.376080 4.860784 4.831301 20 C 5.584833 4.095090 1.365159 3.766720 3.890697 21 C 2.823629 5.860933 2.881595 2.397277 2.674123 22 C 1.780509 6.743366 4.198175 2.863835 2.961630 23 C 1.694922 8.524244 6.625963 4.440632 4.363882 24 C 2.562654 8.665052 6.084694 4.896403 4.853160 25 C 3.992747 9.902989 7.081918 6.353104 6.284663 26 C 4.685434 11.029432 8.426844 7.304871 7.223726 27 C 6.063817 12.208741 9.440609 8.644282 8.550860 28 C 6.765333 12.376743 9.300171 9.129602 9.034902 29 C 6.313974 11.392206 8.104721 8.395557 8.311922 30 C 5.004135 10.122991 6.905843 7.010797 6.941137 31 C 8.189573 13.690457 10.542733 10.554052 10.451176 32 H 8.271076 5.178698 5.210915 5.570573 6.054045 33 H 5.033206 5.597513 5.503493 2.682233 3.360295 34 H 4.796127 2.563127 4.533756 2.419278 2.018533 35 H 8.148267 2.607294 4.547201 6.105582 5.836335 36 H 3.770649 6.150421 2.214983 3.379605 3.634334 37 H 2.430167 9.298186 7.695333 5.218202 5.097719 38 H 4.396479 11.095331 8.802445 7.149809 7.074919 39 H 6.755082 13.096581 10.463295 9.433291 9.335042 40 H 7.149755 11.719955 8.245200 9.026985 8.944340 41 H 4.952211 9.400882 5.974385 6.573741 6.518800 42 H 4.898749 6.199074 2.364943 3.300612 4.064137 43 H 3.909510 6.613819 3.928952 2.496451 3.443192 6 7 8 9 10 6 N 0.000000 7 N 2.263910 0.000000 8 N 2.188691 1.351466 0.000000 9 N 7.964962 6.877932 6.027125 0.000000 10 N 15.542062 14.297966 13.531484 7.600150 0.000000 11 C 1.359567 1.319962 2.079049 7.939264 15.453858 12 C 1.318630 2.208333 1.347860 6.791285 14.338730 13 C 3.586534 2.423692 1.437701 4.681823 12.120938 14 C 4.251590 3.340008 2.457487 3.772803 11.363544 15 C 4.222101 3.147211 2.839454 4.670500 12.082698 16 C 4.044689 3.636000 3.388520 5.632929 12.980821 17 C 4.624801 4.180724 4.332774 6.710823 13.827931 18 C 5.346950 4.372375 4.824902 6.960273 13.816562 19 C 5.423805 3.924301 4.406794 6.211636 13.002787 20 C 4.904260 3.280048 3.450571 5.075846 12.148064 21 C 5.695980 4.540503 3.755140 2.377899 9.923784 22 C 6.697239 5.793792 4.847668 1.339193 8.896432 23 C 8.472778 7.955052 6.834068 2.308471 7.765011 24 C 8.850786 7.978807 7.006596 1.342990 6.857337 25 C 10.270945 9.277382 8.366222 2.435498 5.387824 26 C 11.274596 10.433224 9.436631 3.712157 4.831039 27 C 12.593177 11.652558 10.705891 4.854164 3.507329 28 C 12.992968 11.840701 11.018474 5.056387 2.592701 29 C 12.139430 10.841402 10.122926 4.214768 3.511020 30 C 10.768483 9.523848 8.773602 2.830724 4.833337 31 C 14.396889 13.189386 12.400320 6.454476 1.162669 32 H 2.151034 2.098175 3.120977 8.863478 16.333403 33 H 2.150006 3.233363 2.132807 6.612728 14.076266 34 H 3.875058 4.035793 3.524329 5.827731 13.201801 35 H 6.144135 5.260470 5.827979 7.895788 14.514392 36 H 6.190569 4.680212 4.162846 2.552578 9.714748 37 H 9.214408 8.867502 7.691446 3.344595 7.698009 38 H 11.123073 10.483896 9.393768 4.066510 5.632835 39 H 13.398072 12.554131 11.556637 5.818630 3.485125 40 H 12.635548 11.194631 10.586712 4.857145 3.491254 41 H 10.164306 8.785026 8.144388 2.469039 5.655078 42 H 4.210959 2.493756 2.049665 4.760633 11.960891 43 H 4.010134 3.242166 2.081622 4.622244 11.899349 11 12 13 14 15 11 C 0.000000 12 C 2.086862 0.000000 13 C 3.456304 2.514497 0.000000 14 C 4.235511 3.199826 1.547507 0.000000 15 C 3.930768 3.575292 2.536043 1.566675 0.000000 16 C 3.975057 3.649240 3.530067 2.561235 1.397325 17 C 4.337789 4.582537 4.663028 3.837272 2.403380 18 C 4.713697 5.365411 5.054537 4.368464 2.802884 19 C 4.619956 5.260485 4.380791 3.839945 2.396511 20 C 4.228731 4.449039 3.132915 2.583428 1.395500 21 C 5.584303 4.610403 2.508515 1.473492 2.442180 22 C 6.769131 5.512028 3.575868 2.564086 3.640583 23 C 8.805353 7.212805 5.636031 4.736568 5.881901 24 C 8.974042 7.620376 5.684652 4.788064 5.792123 25 C 10.329097 9.046108 7.003248 6.153165 7.063022 26 C 11.440206 10.012909 8.092886 7.285327 8.286788 27 C 12.702361 11.338415 9.334763 8.544978 9.479779 28 C 12.960242 11.780524 9.620576 8.829018 9.616784 29 C 11.996934 10.977773 8.729472 7.927246 8.591092 30 C 10.655966 9.605227 7.390684 6.554124 7.259096 31 C 14.331072 13.189751 10.994205 10.223203 10.969457 32 H 1.081204 3.130267 4.443044 5.184770 4.667982 33 H 3.147179 1.079683 2.844491 3.318545 3.995708 34 H 4.169839 3.413313 3.752075 2.778930 2.175743 35 H 5.471853 6.307302 6.126814 5.453381 3.886959 36 H 5.845492 5.215372 2.927823 2.194557 2.681537 37 H 9.652258 7.949062 6.551446 5.686696 6.846280 38 H 11.414077 9.839837 8.105659 7.326764 8.434076 39 H 13.574158 12.124659 10.201209 9.433839 10.421888 40 H 12.386525 11.522957 9.204738 8.425327 8.953910 41 H 9.946135 9.060535 6.782667 5.942342 6.503626 42 H 3.745676 3.338136 1.087967 2.179932 2.842640 43 H 4.130045 2.791901 1.092990 2.155213 3.473942 16 17 18 19 20 16 C 0.000000 17 C 1.389109 0.000000 18 C 2.433464 1.400524 0.000000 19 C 2.765759 2.374757 1.375421 0.000000 20 C 2.405436 2.750223 2.397122 1.365089 0.000000 21 C 3.575004 4.727153 5.030030 4.288444 3.005741 22 C 4.542197 5.740418 6.164206 5.526348 4.314415 23 C 6.508004 7.734818 8.336265 7.850416 6.698022 24 C 6.612475 7.738857 8.112775 7.462061 6.338361 25 C 7.918628 8.962700 9.218390 8.505167 7.449215 26 C 9.069773 10.158596 10.503671 9.843613 8.769442 27 C 10.293065 11.322592 11.578687 10.875426 9.852715 28 C 10.503978 11.427759 11.517823 10.735467 9.797627 29 C 9.535146 10.386183 10.364856 9.527763 8.640787 30 C 8.204310 9.108860 9.155493 8.338821 7.389369 31 C 11.863836 12.742087 12.771539 11.969391 11.080390 32 H 4.611582 4.673442 4.871565 4.870589 4.750885 33 H 4.000708 5.089874 6.030079 5.973975 5.070768 34 H 1.083455 2.131578 3.400956 3.847439 3.402110 35 H 3.402833 2.150304 1.089352 2.173911 3.397278 36 H 3.972180 4.908555 4.903126 3.932283 2.700191 37 H 7.368206 8.600678 9.280314 8.863470 7.727873 38 H 9.132929 10.292995 10.771078 10.187353 9.068073 39 H 11.193525 12.252182 12.566034 11.895442 10.856450 40 H 9.933097 10.681361 10.521950 9.633015 8.841345 41 H 7.504462 8.332080 8.268224 7.395001 6.494551 42 H 4.046322 4.999590 5.092590 4.171270 2.932352 43 H 4.382091 5.610012 6.100879 5.449141 4.168705 21 22 23 24 25 21 C 0.000000 22 C 1.385656 0.000000 23 C 3.804658 2.433674 0.000000 24 C 3.532803 2.225667 1.397504 0.000000 25 C 4.804943 3.603098 2.547300 1.469763 0.000000 26 C 6.019932 4.728446 3.021437 2.507149 1.401871 27 C 7.217687 5.985680 4.404470 3.776856 2.422570 28 C 7.412280 6.328874 5.211730 4.264665 2.795127 29 C 6.470294 5.545518 4.960185 3.756487 2.422486 30 C 5.105289 4.160785 3.783285 2.477241 1.402479 31 C 8.791520 7.742868 6.616354 5.694676 4.225157 32 H 6.492880 7.729577 9.826609 9.944254 11.275719 33 H 4.645006 5.301086 6.692066 7.276724 8.727157 34 H 3.892781 4.635954 6.309367 6.641131 8.012403 35 H 6.066440 7.164791 9.292640 9.037315 10.085496 36 H 1.084502 2.091694 4.468435 3.871464 4.921405 37 H 4.853378 3.497769 1.081925 2.231889 2.932528 38 H 6.198145 4.840731 2.721824 2.743090 2.165983 39 H 8.153861 6.877381 5.065339 4.655920 3.408194 40 H 6.955287 6.189927 5.905635 4.626981 3.408359 41 H 4.475178 3.768497 4.051789 2.664953 2.148543 42 H 2.695545 3.876815 6.075783 5.884758 7.076276 43 H 2.826834 3.534384 5.249613 5.440181 6.761626 26 27 28 29 30 26 C 0.000000 27 C 1.386577 0.000000 28 C 2.410972 1.401836 0.000000 29 C 2.792791 2.430218 1.402183 0.000000 30 C 2.418901 2.793019 2.410999 1.386047 0.000000 31 C 3.717336 2.450563 1.430032 2.452865 3.718531 32 H 12.422475 13.664881 13.867575 12.856268 11.531994 33 H 9.581598 10.937921 11.497377 10.803446 9.429175 34 H 9.052558 10.331048 10.679878 9.822096 8.470413 35 H 11.375746 12.406981 12.286979 11.108636 9.951164 36 H 6.241161 7.312204 7.304227 6.218604 4.922445 37 H 2.890980 4.220025 5.257978 5.289523 4.299379 38 H 1.085354 2.132962 3.388507 3.877979 3.408853 39 H 2.151133 1.085043 2.157502 3.411505 3.878020 40 H 3.877916 3.411457 2.157737 1.085157 2.150767 41 H 3.397300 3.877662 3.399172 2.149610 1.084740 42 H 8.240733 9.397043 9.541734 8.560429 7.277830 43 H 7.724671 8.988431 9.391296 8.622294 7.298189 31 32 33 34 35 31 C 0.000000 32 H 15.222187 0.000000 33 H 12.919053 4.162569 0.000000 34 H 12.067077 4.891617 3.511022 0.000000 35 H 13.499134 5.454847 6.993935 4.273862 0.000000 36 H 8.620443 6.652776 5.423898 4.526779 5.884832 37 H 6.589641 10.690902 7.323188 7.062478 10.222831 38 H 4.581457 12.432131 9.303207 8.990155 11.676741 39 H 2.669663 14.558450 11.658951 11.165916 13.401097 40 H 2.673024 13.190680 11.435768 10.319767 11.202126 41 H 4.599415 10.772600 8.994047 7.883220 9.042219 42 H 10.865899 4.588082 3.834876 4.498657 6.126887 43 H 10.769542 5.159597 2.781774 4.405120 7.179936 36 37 38 39 40 36 H 0.000000 37 H 5.548000 0.000000 38 H 6.589181 2.238639 0.000000 39 H 8.311716 4.672881 2.459947 0.000000 40 H 6.548926 6.312565 4.963060 4.304458 0.000000 41 H 4.120453 4.776802 4.301090 4.962683 2.486350 42 H 2.697457 7.052607 8.376937 10.310472 8.929227 43 H 3.400350 6.078543 7.635467 9.786761 9.186717 41 42 43 41 H 0.000000 42 H 6.578730 0.000000 43 H 6.824300 1.785194 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3404980 0.0578818 0.0550406 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2816.3926226870 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2816.3477005647 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 : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.99D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-15847.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= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2648. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2313 24. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3186. Iteration 1 A^-1*A deviation from orthogonality is 2.65D-15 for 2539 1758. Error on total polarization charges = 0.00602 SCF Done: E(RAPFD) = -1753.57757939 A.U. after 1 cycles NFock= 1 Conv=0.77D-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 largest alpha MO coefficient is 0.10845157D+02 **** Warning!!: The smallest alpha delta epsilon is 0.35895584D-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= 2.3741, EpsInf= 2.2383) 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= 2.3741, EpsInf= 2.2383) 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= 2.14D+03 2.31D+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= 4.51D+02 4.73D+00. 129 vectors produced by pass 2 Test12= 4.44D-14 1.00D-09 XBig12= 5.16D+00 3.23D-01. 129 vectors produced by pass 3 Test12= 4.44D-14 1.00D-09 XBig12= 3.03D-02 1.66D-02. 129 vectors produced by pass 4 Test12= 4.44D-14 1.00D-09 XBig12= 8.94D-05 1.04D-03. 127 vectors produced by pass 5 Test12= 4.44D-14 1.00D-09 XBig12= 1.48D-07 3.06D-05. 51 vectors produced by pass 6 Test12= 4.44D-14 1.00D-09 XBig12= 1.98D-10 1.00D-06. 3 vectors produced by pass 7 Test12= 4.44D-14 1.00D-09 XBig12= 2.39D-13 3.07D-08. 2 vectors produced by pass 8 Test12= 4.44D-14 1.00D-09 XBig12= 3.41D-16 1.36D-09. InvSVY: IOpt=1 It= 1 EMax= 5.68D-14 Solved reduced A of dimension 828 with 132 vectors. Isotropic polarizability for W= 0.000000 505.72 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 -- -89.04243 -24.75874 -24.75804 -19.24198 -14.46562 Alpha occ. eigenvalues -- -14.40789 -14.39543 -14.38218 -14.36368 -10.32873 Alpha occ. eigenvalues -- -10.31726 -10.30500 -10.29909 -10.29517 -10.29109 Alpha occ. eigenvalues -- -10.27795 -10.27776 -10.27630 -10.27626 -10.26581 Alpha occ. eigenvalues -- -10.26391 -10.25749 -10.25620 -10.25417 -10.25251 Alpha occ. eigenvalues -- -10.25079 -10.24472 -10.23333 -10.22745 -10.21300 Alpha occ. eigenvalues -- -8.05771 -6.00404 -6.00038 -5.99807 -1.24582 Alpha occ. eigenvalues -- -1.23954 -1.11131 -1.09845 -1.02422 -0.93766 Alpha occ. eigenvalues -- -0.93279 -0.91105 -0.89451 -0.87069 -0.85803 Alpha occ. eigenvalues -- -0.85651 -0.82882 -0.79746 -0.79499 -0.76994 Alpha occ. eigenvalues -- -0.76199 -0.73936 -0.69094 -0.68044 -0.65437 Alpha occ. eigenvalues -- -0.65042 -0.63544 -0.62915 -0.62036 -0.60914 Alpha occ. eigenvalues -- -0.59621 -0.58669 -0.56897 -0.56175 -0.55079 Alpha occ. eigenvalues -- -0.54218 -0.53334 -0.52052 -0.51449 -0.50965 Alpha occ. eigenvalues -- -0.49604 -0.48439 -0.47925 -0.47586 -0.47170 Alpha occ. eigenvalues -- -0.46805 -0.46045 -0.45655 -0.44926 -0.44878 Alpha occ. eigenvalues -- -0.44003 -0.43876 -0.43316 -0.42855 -0.42582 Alpha occ. eigenvalues -- -0.41990 -0.40239 -0.40049 -0.38819 -0.38704 Alpha occ. eigenvalues -- -0.38045 -0.37792 -0.37446 -0.36280 -0.35128 Alpha occ. eigenvalues -- -0.34228 -0.33765 -0.33587 -0.32673 -0.32068 Alpha occ. eigenvalues -- -0.30251 -0.29392 -0.28991 -0.27822 -0.27202 Alpha occ. eigenvalues -- -0.26847 -0.24655 -0.19638 Alpha virt. eigenvalues -- -0.16049 -0.07944 -0.03260 -0.02175 -0.00505 Alpha virt. eigenvalues -- 0.00062 0.00727 0.00821 0.02839 0.03147 Alpha virt. eigenvalues -- 0.05374 0.06018 0.07802 0.09562 0.09824 Alpha virt. eigenvalues -- 0.10341 0.11204 0.12159 0.13565 0.13884 Alpha virt. eigenvalues -- 0.14391 0.14835 0.15383 0.16094 0.16507 Alpha virt. eigenvalues -- 0.16969 0.17250 0.17447 0.18116 0.18813 Alpha virt. eigenvalues -- 0.19436 0.19892 0.20357 0.21590 0.22021 Alpha virt. eigenvalues -- 0.22981 0.23469 0.24661 0.25327 0.26511 Alpha virt. eigenvalues -- 0.26934 0.28161 0.29002 0.29583 0.30671 Alpha virt. eigenvalues -- 0.31794 0.32540 0.33694 0.34403 0.34847 Alpha virt. eigenvalues -- 0.35735 0.36595 0.38170 0.39707 0.40046 Alpha virt. eigenvalues -- 0.40889 0.43322 0.44066 0.44803 0.46342 Alpha virt. eigenvalues -- 0.47264 0.48251 0.49189 0.49257 0.49743 Alpha virt. eigenvalues -- 0.50292 0.51007 0.52089 0.52686 0.52960 Alpha virt. eigenvalues -- 0.53387 0.53592 0.54267 0.54559 0.55477 Alpha virt. eigenvalues -- 0.55806 0.56217 0.56869 0.57171 0.57394 Alpha virt. eigenvalues -- 0.58272 0.58874 0.59224 0.59612 0.59812 Alpha virt. eigenvalues -- 0.60913 0.61195 0.61878 0.62205 0.62509 Alpha virt. eigenvalues -- 0.63670 0.64085 0.64854 0.65921 0.66182 Alpha virt. eigenvalues -- 0.66319 0.66617 0.66724 0.67313 0.68120 Alpha virt. eigenvalues -- 0.70166 0.70384 0.70969 0.71333 0.72298 Alpha virt. eigenvalues -- 0.72318 0.72519 0.73489 0.74524 0.75682 Alpha virt. eigenvalues -- 0.76435 0.76838 0.77199 0.77382 0.78243 Alpha virt. eigenvalues -- 0.78510 0.78680 0.79619 0.79890 0.80773 Alpha virt. eigenvalues -- 0.81844 0.82393 0.82858 0.83093 0.83932 Alpha virt. eigenvalues -- 0.84274 0.84627 0.85240 0.86047 0.86390 Alpha virt. eigenvalues -- 0.86725 0.87474 0.88081 0.88165 0.88631 Alpha virt. eigenvalues -- 0.89689 0.89874 0.90371 0.91221 0.92331 Alpha virt. eigenvalues -- 0.92540 0.93410 0.94259 0.94915 0.95824 Alpha virt. eigenvalues -- 0.97388 0.98483 0.98571 1.00083 1.01027 Alpha virt. eigenvalues -- 1.01654 1.02455 1.03954 1.04926 1.06001 Alpha virt. eigenvalues -- 1.06949 1.09790 1.10079 1.10691 1.12438 Alpha virt. eigenvalues -- 1.12978 1.15022 1.15853 1.16370 1.17810 Alpha virt. eigenvalues -- 1.18975 1.20949 1.21280 1.21952 1.22382 Alpha virt. eigenvalues -- 1.22572 1.23952 1.24549 1.25035 1.26676 Alpha virt. eigenvalues -- 1.26897 1.28845 1.29602 1.30179 1.31385 Alpha virt. eigenvalues -- 1.31670 1.33013 1.34673 1.35150 1.35439 Alpha virt. eigenvalues -- 1.35870 1.36390 1.36836 1.37525 1.38191 Alpha virt. eigenvalues -- 1.38690 1.40037 1.40806 1.41964 1.42808 Alpha virt. eigenvalues -- 1.43332 1.43870 1.45544 1.46694 1.46867 Alpha virt. eigenvalues -- 1.47317 1.48498 1.49491 1.49729 1.50388 Alpha virt. eigenvalues -- 1.51702 1.52047 1.53062 1.53921 1.56402 Alpha virt. eigenvalues -- 1.57718 1.58977 1.61512 1.62331 1.63664 Alpha virt. eigenvalues -- 1.66232 1.66466 1.68276 1.69923 1.71515 Alpha virt. eigenvalues -- 1.72186 1.74294 1.75495 1.76039 1.76800 Alpha virt. eigenvalues -- 1.77018 1.77967 1.78913 1.79472 1.80377 Alpha virt. eigenvalues -- 1.81468 1.81878 1.82936 1.83509 1.84421 Alpha virt. eigenvalues -- 1.85023 1.86781 1.87698 1.88101 1.88448 Alpha virt. eigenvalues -- 1.89026 1.90548 1.90983 1.91604 1.91718 Alpha virt. eigenvalues -- 1.92604 1.92825 1.94360 1.95457 1.95569 Alpha virt. eigenvalues -- 1.95732 1.96457 1.97061 1.98075 1.99335 Alpha virt. eigenvalues -- 1.99909 2.00908 2.01961 2.02365 2.02959 Alpha virt. eigenvalues -- 2.04280 2.05232 2.05568 2.05903 2.06695 Alpha virt. eigenvalues -- 2.08055 2.08923 2.09857 2.10385 2.10708 Alpha virt. eigenvalues -- 2.12593 2.13522 2.14873 2.16295 2.16823 Alpha virt. eigenvalues -- 2.19017 2.19863 2.21505 2.22463 2.24091 Alpha virt. eigenvalues -- 2.24152 2.25303 2.26178 2.27171 2.27514 Alpha virt. eigenvalues -- 2.28289 2.30114 2.30592 2.30853 2.31562 Alpha virt. eigenvalues -- 2.32080 2.32614 2.34575 2.35910 2.36484 Alpha virt. eigenvalues -- 2.37610 2.38307 2.38469 2.39245 2.39771 Alpha virt. eigenvalues -- 2.41094 2.42350 2.43394 2.43964 2.44706 Alpha virt. eigenvalues -- 2.46733 2.47148 2.47858 2.48882 2.49554 Alpha virt. eigenvalues -- 2.50040 2.51008 2.51654 2.52667 2.52855 Alpha virt. eigenvalues -- 2.54462 2.55219 2.56557 2.57762 2.59428 Alpha virt. eigenvalues -- 2.59908 2.60554 2.61333 2.62822 2.63498 Alpha virt. eigenvalues -- 2.63664 2.63735 2.64204 2.65140 2.66231 Alpha virt. eigenvalues -- 2.67428 2.67675 2.69609 2.70212 2.70647 Alpha virt. eigenvalues -- 2.71755 2.74124 2.76499 2.76820 2.78436 Alpha virt. eigenvalues -- 2.80200 2.82236 2.82361 2.82947 2.83163 Alpha virt. eigenvalues -- 2.84582 2.87316 2.88826 2.90515 2.93535 Alpha virt. eigenvalues -- 2.95292 2.95804 2.97182 2.98752 3.04184 Alpha virt. eigenvalues -- 3.04329 3.06632 3.07435 3.08990 3.12765 Alpha virt. eigenvalues -- 3.14671 3.16311 3.18482 3.18711 3.21284 Alpha virt. eigenvalues -- 3.24600 3.26334 3.30206 3.32908 3.35406 Alpha virt. eigenvalues -- 3.38490 3.40821 3.41864 3.43546 3.44598 Alpha virt. eigenvalues -- 3.49150 3.51095 3.51502 3.57590 3.67497 Alpha virt. eigenvalues -- 3.82157 3.83204 3.94670 4.04154 4.05297 Alpha virt. eigenvalues -- 4.05978 4.10606 4.12050 4.12985 4.15026 Alpha virt. eigenvalues -- 4.15762 4.17700 4.18801 4.22818 4.26011 Alpha virt. eigenvalues -- 4.29106 4.33649 4.34452 4.40194 4.42016 Alpha virt. eigenvalues -- 4.42519 4.43490 4.47692 4.53100 4.62652 Alpha virt. eigenvalues -- 4.65745 4.71182 4.79120 4.90466 5.23884 Alpha virt. eigenvalues -- 5.54104 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.275248 -0.000000 -0.000003 0.022583 -0.000755 0.000000 2 F -0.000000 9.095093 0.000000 0.000000 0.000000 0.000000 3 F -0.000003 0.000000 9.131275 0.000009 0.000001 -0.000000 4 O 0.022583 0.000000 0.000009 8.207655 0.287272 -0.000067 5 H -0.000755 0.000000 0.000001 0.287272 0.386437 0.000006 6 N 0.000000 0.000000 -0.000000 -0.000067 0.000006 6.757436 7 N -0.000000 0.000000 -0.000033 0.000160 0.000003 -0.065382 8 N -0.000028 0.000000 -0.000507 -0.002637 -0.000193 -0.077020 9 N -0.073357 -0.000000 -0.000006 0.000239 0.000003 -0.000000 10 N -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C -0.000000 -0.000004 0.000018 -0.000003 0.000003 0.446180 12 C 0.000006 -0.000000 -0.000013 0.002736 -0.000372 0.506298 13 C -0.000052 0.000000 -0.001922 -0.068105 0.008642 0.005779 14 C -0.002270 -0.000020 -0.002405 0.194555 -0.025585 -0.000076 15 C 0.000865 0.004262 -0.062064 -0.035699 -0.004924 -0.000205 16 C -0.000021 -0.040588 0.002133 -0.004250 0.003752 -0.000504 17 C -0.000008 0.276673 0.000068 0.000944 -0.000021 -0.000081 18 C 0.000001 -0.041952 0.001977 -0.000008 -0.000031 0.000000 19 C -0.000002 0.004030 -0.038984 -0.000085 0.000015 0.000005 20 C -0.000066 0.000058 0.249036 0.002554 0.000424 0.000032 21 C -0.075490 0.000000 -0.002351 -0.055216 -0.003890 -0.000002 22 C 0.263051 0.000000 0.000816 -0.007821 0.001354 0.000000 23 C 0.299086 0.000000 0.000000 0.000604 -0.000156 0.000000 24 C -0.074469 0.000000 -0.000000 0.000026 -0.000002 -0.000000 25 C 0.001960 0.000000 0.000000 0.000000 0.000000 0.000000 26 C 0.000149 -0.000000 0.000000 0.000000 0.000000 0.000000 27 C 0.000001 0.000000 -0.000000 0.000000 -0.000000 0.000000 28 C -0.000001 0.000000 0.000000 0.000000 -0.000000 0.000000 29 C 0.000014 0.000000 -0.000000 0.000000 -0.000000 -0.000000 30 C 0.000143 -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 -0.041960 33 H 0.000028 0.000000 0.000000 0.004927 -0.000188 -0.030009 34 H -0.000060 -0.000805 -0.000014 0.008207 0.000656 0.000079 35 H -0.000000 0.000061 -0.000008 -0.000000 -0.000000 0.000000 36 H 0.004296 -0.000000 0.018216 0.002643 -0.000034 -0.000000 37 H -0.027942 0.000000 0.000000 -0.000000 0.000000 0.000000 38 H -0.000003 -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 0.000092 -0.000000 0.000000 0.000000 -0.000000 0.000000 42 H -0.000020 -0.000000 0.011709 0.002849 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0.002620 0.002732 -0.038114 0.000000 26 C 0.002391 0.372469 -0.028619 0.000482 0.004309 0.000000 27 C 0.000066 -0.030832 0.379149 0.003882 0.000456 -0.000000 28 C 0.000001 0.003349 -0.037511 -0.038609 0.003359 0.000000 29 C 0.000001 0.000510 0.003815 0.379997 -0.032730 0.000000 30 C -0.000176 0.004389 0.000531 -0.028281 0.377379 -0.000000 31 C 0.000000 -0.000203 -0.005245 -0.005424 -0.000176 0.000000 32 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000021 33 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000096 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 0.000073 0.000492 37 H 0.457286 0.002410 -0.000002 0.000000 -0.000009 0.000000 38 H 0.002410 0.542411 -0.004184 0.000015 -0.000130 0.000000 39 H -0.000002 -0.004184 0.517097 -0.000129 0.000014 0.000000 40 H 0.000000 0.000015 -0.000129 0.515504 -0.003939 0.000000 41 H -0.000009 -0.000130 0.000014 -0.003939 0.511449 0.000000 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.486112 43 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.017458 43 1 S 0.000958 2 F -0.000000 3 F 0.000141 4 O -0.001578 5 H -0.000294 6 N 0.000081 7 N 0.002665 8 N -0.036127 9 N -0.000020 10 N 0.000000 11 C -0.000245 12 C -0.000664 13 C 0.384242 14 C -0.040560 15 C 0.006034 16 C 0.000037 17 C -0.000001 18 C -0.000000 19 C -0.000001 20 C 0.000016 21 C -0.001872 22 C 0.001040 23 C -0.000002 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 0.001046 34 H -0.000010 35 H -0.000000 36 H 0.000071 37 H 0.000000 38 H -0.000000 39 H 0.000000 40 H -0.000000 41 H -0.000000 42 H -0.017458 43 H 0.516164 Mulliken charges: 1 1 S 0.386066 2 F -0.296809 3 F -0.307087 4 O -0.562494 5 H 0.348082 6 N -0.500413 7 N -0.274308 8 N -0.298861 9 N -0.496965 10 N -0.507867 11 C 0.192783 12 C 0.279645 13 C -0.072669 14 C 0.147623 15 C -0.015829 16 C -0.225104 17 C 0.354987 18 C -0.220393 19 C -0.134976 20 C 0.324073 21 C -0.090112 22 C 0.047899 23 C -0.367684 24 C 0.287194 25 C 0.054786 26 C -0.151169 27 C -0.113849 28 C 0.051539 29 C -0.108259 30 C -0.133116 31 C 0.277570 32 H 0.160412 33 H 0.179014 34 H 0.153695 35 H 0.157853 36 H 0.210010 37 H 0.210567 38 H 0.151664 39 H 0.172074 40 H 0.173411 41 H 0.173665 42 H 0.197019 43 H 0.186332 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.386066 2 F -0.296809 3 F -0.307087 4 O -0.214412 6 N -0.500413 7 N -0.274308 8 N -0.298861 9 N -0.496965 10 N -0.507867 11 C 0.353195 12 C 0.458659 13 C 0.310681 14 C 0.147623 15 C -0.015829 16 C -0.071409 17 C 0.354987 18 C -0.062540 19 C -0.134976 20 C 0.324073 21 C 0.119898 22 C 0.047899 23 C -0.157117 24 C 0.287194 25 C 0.054786 26 C 0.000495 27 C 0.058225 28 C 0.051539 29 C 0.065152 30 C 0.040548 31 C 0.277570 APT charges: 1 1 S 0.283982 2 F -0.726167 3 F -0.310665 4 O -0.457609 5 H 0.200549 6 N -0.538992 7 N -0.280365 8 N -0.373985 9 N -0.099558 10 N -0.517421 11 C 0.273239 12 C 0.369032 13 C 0.473753 14 C 0.102858 15 C 0.291272 16 C -0.248567 17 C 0.724298 18 C 0.449076 19 C -0.653328 20 C 0.119802 21 C 0.356636 22 C 0.062457 23 C -0.577319 24 C 0.008000 25 C 0.200915 26 C -0.171347 27 C 0.044978 28 C -0.073927 29 C 0.014655 30 C -0.197223 31 C 0.401152 32 H 0.073333 33 H 0.109823 34 H 0.107376 35 H -0.011523 36 H 0.066966 37 H 0.149773 38 H 0.082541 39 H 0.057318 40 H 0.060377 41 H 0.105117 42 H 0.056888 43 H -0.008169 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S 0.283982 2 F -0.726167 3 F -0.310665 4 O -0.257060 6 N -0.538992 7 N -0.280365 8 N -0.373985 9 N -0.099558 10 N -0.517421 11 C 0.346572 12 C 0.478855 13 C 0.522472 14 C 0.102858 15 C 0.291272 16 C -0.141191 17 C 0.724298 18 C 0.437553 19 C -0.653328 20 C 0.119802 21 C 0.423601 22 C 0.062457 23 C -0.427546 24 C 0.008000 25 C 0.200915 26 C -0.088806 27 C 0.102297 28 C -0.073927 29 C 0.075032 30 C -0.092106 31 C 0.401152 Electronic spatial extent (au): = 101906.4706 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0366 Y= -7.2063 Z= 3.9008 Tot= 8.1944 Quadrupole moment (field-independent basis, Debye-Ang): XX= -181.8577 YY= -281.0938 ZZ= -203.4143 XY= -9.9141 XZ= 31.2786 YZ= -41.8465 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 40.2643 YY= -58.9719 ZZ= 18.7076 XY= -9.9141 XZ= 31.2786 YZ= -41.8465 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1140.4056 YYY= -5215.8451 ZZZ= -5253.7110 XYY= -532.8386 XXY= -1394.9169 XXZ= -1169.2225 XZZ= -1.8236 YZZ= -2357.1924 YYZ= -1987.7788 XYZ= 149.1732 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7426.9585 YYYY= -75894.5203 ZZZZ= -109540.7140 XXXY= -8344.4253 XXXZ= -5505.0854 YYYX= -10201.9324 YYYZ= -36774.6984 ZZZX= -1510.0598 ZZZY= -51194.8966 XXYY= -12339.2016 XXZZ= -12608.5725 YYZZ= -35321.9031 XXYZ= -9117.7858 YYXZ= -1298.2856 ZZXY= -501.6620 N-N= 2.816347700565D+03 E-N=-9.738086549993D+03 KE= 1.741037658549D+03 Exact polarizability: 192.125 -44.418 402.271 -10.014-182.112 922.769 Approx polarizability: 302.606-224.8751360.832 260.951********2474.050 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 --- -5.8836 -3.1127 -0.0024 -0.0020 -0.0013 0.2843 Low frequencies --- 12.5630 14.1254 28.2512 Diagonal vibrational polarizability: 189.7081596 132.0095522 187.7827878 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 -- 12.4762 14.0661 28.2430 Red. masses -- 8.4303 4.2204 8.2206 Frc consts -- 0.0008 0.0005 0.0039 IR Inten -- 0.5122 0.0998 2.0868 Atom AN X Y Z X Y Z X Y Z 1 16 0.06 -0.02 0.00 -0.03 -0.00 -0.01 0.19 0.06 0.03 2 9 -0.19 0.02 0.24 0.04 -0.06 -0.03 0.05 0.05 -0.08 3 9 0.14 -0.03 -0.01 -0.07 0.01 0.00 -0.04 0.06 0.00 4 8 0.12 -0.03 0.00 0.02 0.00 0.00 -0.07 0.06 0.01 5 1 0.12 -0.03 0.02 0.03 -0.02 -0.02 -0.08 0.08 0.06 6 7 -0.07 0.04 -0.11 0.05 0.04 0.02 -0.10 -0.19 0.06 7 7 -0.03 0.02 -0.08 -0.00 0.04 0.02 -0.09 -0.12 -0.08 8 7 0.03 0.00 -0.09 0.01 0.04 0.02 -0.07 -0.06 -0.01 9 7 0.11 -0.02 -0.00 -0.03 -0.01 -0.00 0.05 0.04 0.03 10 7 -0.19 0.05 -0.10 0.10 0.03 0.02 -0.24 -0.12 -0.01 11 6 -0.09 0.04 -0.09 0.02 0.04 0.02 -0.11 -0.20 -0.04 12 6 -0.00 0.01 -0.11 0.04 0.04 0.02 -0.07 -0.11 0.07 13 6 0.10 -0.02 -0.07 -0.01 0.04 0.01 -0.05 0.03 -0.02 14 6 0.12 -0.03 0.00 -0.00 0.01 0.00 -0.05 0.06 -0.00 15 6 0.06 -0.02 0.06 -0.01 -0.01 -0.01 -0.03 0.06 -0.02 16 6 -0.03 -0.01 0.12 0.02 -0.03 -0.02 -0.01 0.06 -0.03 17 6 -0.10 0.00 0.18 0.01 -0.05 -0.02 0.03 0.05 -0.06 18 6 -0.09 0.00 0.19 -0.02 -0.05 -0.02 0.04 0.05 -0.08 19 6 -0.01 -0.01 0.12 -0.05 -0.03 -0.01 0.02 0.05 -0.06 20 6 0.06 -0.02 0.06 -0.04 -0.01 -0.01 -0.02 0.06 -0.02 21 6 0.16 -0.03 0.01 -0.02 0.00 0.00 -0.02 0.07 0.00 22 6 0.12 -0.02 0.01 -0.02 -0.00 -0.00 0.06 0.06 0.02 23 6 0.01 -0.01 -0.01 -0.04 -0.01 -0.01 0.22 0.04 0.04 24 6 0.04 -0.01 -0.01 -0.03 -0.01 -0.01 0.13 0.03 0.04 25 6 -0.00 0.00 -0.03 -0.02 -0.01 -0.00 0.09 0.01 0.04 26 6 -0.13 -0.00 -0.04 -0.23 -0.05 -0.04 -0.04 -0.03 0.00 27 6 -0.17 0.01 -0.06 -0.21 -0.04 -0.04 -0.11 -0.06 -0.01 28 6 -0.09 0.03 -0.06 0.03 0.01 0.01 -0.05 -0.05 0.02 29 6 0.03 0.03 -0.05 0.24 0.04 0.05 0.08 -0.01 0.06 30 6 0.08 0.02 -0.03 0.21 0.03 0.05 0.15 0.02 0.07 31 6 -0.15 0.04 -0.08 0.07 0.02 0.02 -0.15 -0.08 0.01 32 1 -0.14 0.06 -0.09 0.02 0.05 0.02 -0.13 -0.26 -0.08 33 1 0.03 0.01 -0.12 0.06 0.04 0.02 -0.05 -0.07 0.14 34 1 -0.05 -0.01 0.12 0.04 -0.03 -0.02 -0.01 0.06 -0.02 35 1 -0.16 0.01 0.25 -0.02 -0.06 -0.03 0.08 0.05 -0.11 36 1 0.20 -0.03 0.02 -0.03 -0.00 0.00 -0.07 0.07 -0.01 37 1 -0.04 -0.01 -0.02 -0.03 -0.02 -0.02 0.31 0.03 0.05 38 1 -0.20 -0.02 -0.03 -0.43 -0.09 -0.08 -0.10 -0.04 -0.02 39 1 -0.27 0.00 -0.07 -0.38 -0.07 -0.07 -0.22 -0.09 -0.04 40 1 0.10 0.05 -0.06 0.43 0.08 0.09 0.13 -0.00 0.08 41 1 0.18 0.02 -0.02 0.37 0.06 0.08 0.25 0.05 0.10 42 1 0.11 -0.03 -0.07 -0.03 0.04 0.02 -0.04 0.04 -0.09 43 1 0.13 -0.03 -0.11 0.00 0.05 0.02 -0.05 0.06 0.01 4 5 6 A A A Frequencies -- 30.9163 41.1685 46.4168 Red. masses -- 8.3202 6.9230 9.5928 Frc consts -- 0.0047 0.0069 0.0122 IR Inten -- 0.5657 0.9935 1.3880 Atom AN X Y Z X Y Z X Y Z 1 16 -0.04 0.06 -0.06 0.13 -0.05 0.04 0.06 -0.11 -0.00 2 9 -0.20 0.02 0.13 -0.18 0.10 0.01 0.12 0.14 -0.10 3 9 -0.00 0.06 -0.07 0.03 -0.06 -0.04 -0.16 0.03 0.23 4 8 0.04 0.06 -0.02 -0.13 -0.04 -0.04 0.02 -0.01 -0.06 5 1 0.05 0.04 -0.05 -0.14 -0.03 0.02 0.02 -0.03 -0.06 6 7 0.30 -0.21 0.15 0.12 0.09 0.00 0.10 -0.09 0.05 7 7 0.03 -0.10 -0.06 0.17 0.03 0.13 -0.14 -0.03 -0.06 8 7 0.07 -0.02 0.03 -0.02 -0.02 0.05 -0.00 0.00 -0.00 9 7 -0.03 0.04 -0.03 -0.07 -0.05 -0.02 -0.01 -0.12 -0.01 10 7 0.07 -0.10 0.03 -0.05 0.10 -0.06 0.06 0.26 -0.14 11 6 0.17 -0.22 0.01 0.25 0.09 0.10 -0.07 -0.09 -0.03 12 6 0.23 -0.09 0.16 -0.04 0.02 -0.02 0.14 -0.03 0.06 13 6 0.01 0.09 -0.00 -0.09 -0.08 0.05 -0.01 0.04 -0.01 14 6 0.01 0.07 -0.03 -0.11 -0.05 -0.03 -0.00 -0.01 -0.01 15 6 -0.01 0.05 -0.02 -0.06 -0.02 -0.04 -0.02 0.02 0.04 16 6 -0.06 0.04 0.03 -0.12 0.02 -0.03 0.05 0.06 -0.05 17 6 -0.14 0.03 0.07 -0.10 0.06 -0.01 0.04 0.10 -0.00 18 6 -0.15 0.03 0.07 -0.03 0.06 -0.02 -0.08 0.11 0.14 19 6 -0.10 0.04 0.01 0.03 0.01 -0.04 -0.15 0.08 0.22 20 6 -0.03 0.05 -0.03 0.00 -0.02 -0.04 -0.11 0.04 0.16 21 6 -0.01 0.06 -0.03 -0.14 -0.05 -0.04 -0.00 -0.08 0.01 22 6 -0.02 0.06 -0.04 -0.05 -0.05 -0.01 0.01 -0.11 -0.01 23 6 -0.05 0.04 -0.07 0.18 -0.05 0.06 0.05 -0.11 0.00 24 6 -0.04 0.03 -0.05 0.05 -0.05 0.02 0.01 -0.11 -0.01 25 6 -0.03 0.01 -0.04 0.04 -0.03 0.01 -0.01 -0.07 -0.03 26 6 -0.00 -0.01 -0.05 -0.00 -0.01 0.02 -0.00 -0.02 0.02 27 6 0.02 -0.04 -0.04 -0.02 0.02 0.01 0.01 0.06 -0.01 28 6 0.02 -0.04 -0.00 0.00 0.03 -0.02 0.01 0.07 -0.08 29 6 -0.01 -0.02 0.01 0.05 0.01 -0.04 -0.01 0.00 -0.13 30 6 -0.03 0.00 -0.01 0.06 -0.02 -0.02 -0.02 -0.07 -0.10 31 6 0.04 -0.07 0.01 -0.02 0.06 -0.04 0.03 0.16 -0.11 32 1 0.19 -0.31 -0.04 0.40 0.14 0.14 -0.15 -0.12 -0.06 33 1 0.29 -0.04 0.25 -0.18 -0.00 -0.09 0.26 -0.02 0.11 34 1 -0.06 0.04 0.03 -0.18 0.02 -0.02 0.14 0.06 -0.14 35 1 -0.21 0.02 0.12 -0.01 0.09 -0.01 -0.10 0.12 0.17 36 1 -0.01 0.07 -0.03 -0.21 -0.04 -0.05 -0.04 -0.08 0.05 37 1 -0.06 0.03 -0.08 0.31 -0.05 0.09 0.07 -0.11 0.01 38 1 -0.00 -0.01 -0.08 -0.03 -0.02 0.04 -0.00 -0.02 0.07 39 1 0.04 -0.06 -0.05 -0.06 0.04 0.01 0.02 0.10 0.03 40 1 -0.01 -0.03 0.04 0.06 0.02 -0.06 -0.02 0.01 -0.19 41 1 -0.05 0.02 0.01 0.09 -0.03 -0.03 -0.03 -0.11 -0.14 42 1 -0.03 0.12 -0.07 -0.07 -0.10 0.11 -0.06 0.06 -0.04 43 1 0.02 0.16 0.07 -0.15 -0.13 0.05 0.02 0.08 0.00 7 8 9 A A A Frequencies -- 59.2921 74.3290 90.3804 Red. masses -- 9.8208 6.1392 8.2629 Frc consts -- 0.0203 0.0200 0.0398 IR Inten -- 0.6116 1.0512 0.3585 Atom AN X Y Z X Y Z X Y Z 1 16 0.24 0.01 0.04 0.06 0.03 0.01 -0.06 -0.02 -0.10 2 9 -0.03 0.00 0.06 0.07 -0.03 -0.02 -0.04 -0.09 0.11 3 9 0.12 0.00 -0.06 -0.10 0.04 0.07 -0.03 0.12 -0.04 4 8 0.05 0.03 0.02 0.00 0.01 0.02 0.05 0.11 0.05 5 1 0.05 0.00 0.08 -0.00 0.04 0.02 0.06 0.09 -0.01 6 7 -0.11 -0.02 0.03 -0.13 -0.04 -0.06 -0.22 -0.04 0.13 7 7 -0.10 0.00 -0.01 0.30 -0.07 -0.01 0.15 0.00 0.05 8 7 0.01 0.02 0.02 -0.00 -0.06 -0.04 0.02 0.05 0.10 9 7 -0.20 -0.01 -0.04 0.01 0.04 -0.01 0.04 -0.08 0.04 10 7 0.37 0.06 0.08 0.11 -0.05 0.05 -0.04 0.23 -0.18 11 6 -0.16 -0.02 -0.00 0.22 -0.06 -0.02 0.00 -0.06 0.07 12 6 -0.01 0.00 0.05 -0.25 -0.04 -0.07 -0.19 0.03 0.14 13 6 0.03 0.04 0.02 0.03 -0.02 -0.04 0.02 0.14 0.07 14 6 0.03 0.03 0.02 0.04 0.01 -0.00 0.02 0.11 0.05 15 6 0.02 0.02 0.01 0.02 0.01 0.00 0.02 0.08 0.02 16 6 -0.02 0.01 0.05 0.08 -0.01 -0.03 0.00 0.03 0.07 17 6 0.02 0.01 0.02 0.01 -0.01 0.01 -0.00 -0.03 0.03 18 6 0.09 0.01 -0.04 -0.12 -0.01 0.10 0.04 -0.04 -0.09 19 6 0.13 0.01 -0.08 -0.16 0.01 0.12 0.05 0.01 -0.12 20 6 0.09 0.01 -0.04 -0.07 0.02 0.06 0.02 0.07 -0.05 21 6 -0.04 0.03 0.00 0.07 0.03 0.00 -0.00 0.07 0.05 22 6 -0.04 0.01 -0.01 0.05 0.03 0.00 0.00 -0.01 0.00 23 6 0.12 -0.02 0.01 0.00 0.04 -0.01 -0.03 -0.11 -0.08 24 6 -0.13 -0.03 -0.03 -0.02 0.04 -0.02 0.03 -0.13 -0.01 25 6 -0.21 -0.05 -0.05 -0.06 0.02 -0.03 0.05 -0.14 -0.00 26 6 -0.21 -0.04 -0.05 -0.06 0.01 -0.04 0.05 -0.10 0.03 27 6 -0.13 -0.03 -0.03 -0.05 -0.01 -0.03 0.05 -0.05 0.01 28 6 -0.07 -0.02 -0.02 -0.04 -0.01 -0.01 0.04 -0.05 -0.05 29 6 -0.15 -0.04 -0.04 -0.07 0.00 -0.00 0.05 -0.08 -0.08 30 6 -0.23 -0.05 -0.05 -0.08 0.02 -0.01 0.05 -0.13 -0.05 31 6 0.14 0.02 0.03 0.03 -0.02 0.02 0.00 0.06 -0.10 32 1 -0.25 -0.04 -0.02 0.41 -0.06 -0.00 0.05 -0.11 0.05 33 1 0.06 0.01 0.07 -0.52 -0.03 -0.10 -0.33 0.07 0.18 34 1 -0.07 0.01 0.10 0.16 -0.01 -0.08 -0.01 0.03 0.12 35 1 0.11 0.01 -0.06 -0.19 -0.03 0.15 0.07 -0.07 -0.14 36 1 -0.14 0.03 -0.02 0.07 0.03 -0.00 -0.01 0.06 0.10 37 1 0.24 -0.03 0.02 -0.01 0.04 -0.02 -0.05 -0.13 -0.13 38 1 -0.23 -0.05 -0.05 -0.06 0.01 -0.05 0.05 -0.11 0.05 39 1 -0.09 -0.03 -0.03 -0.04 -0.02 -0.04 0.04 -0.02 0.04 40 1 -0.13 -0.03 -0.03 -0.06 0.00 0.01 0.04 -0.08 -0.11 41 1 -0.26 -0.05 -0.06 -0.08 0.03 -0.00 0.05 -0.16 -0.08 42 1 0.03 0.04 0.01 0.04 -0.02 -0.09 -0.01 0.16 0.01 43 1 0.03 0.04 0.02 0.04 -0.00 -0.03 0.02 0.20 0.13 10 11 12 A A A Frequencies -- 101.7004 128.5278 138.7209 Red. masses -- 6.7439 7.9515 9.7214 Frc consts -- 0.0411 0.0774 0.1102 IR Inten -- 2.2038 1.6276 0.8773 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.02 0.04 -0.03 0.07 -0.05 -0.02 -0.03 -0.01 2 9 -0.04 -0.02 0.03 0.07 -0.02 -0.08 -0.18 0.03 0.07 3 9 -0.10 0.04 0.07 0.11 0.01 -0.18 -0.21 -0.00 0.18 4 8 -0.03 0.02 0.01 -0.18 0.02 0.03 -0.04 -0.03 -0.03 5 1 -0.03 0.01 0.11 -0.20 0.13 0.02 -0.04 -0.01 -0.05 6 7 0.19 -0.02 -0.10 0.06 0.05 -0.01 -0.09 0.03 0.09 7 7 -0.01 0.01 -0.16 -0.08 -0.01 0.10 0.01 0.00 0.14 8 7 -0.13 0.03 -0.14 0.01 -0.07 0.05 0.10 -0.02 0.12 9 7 0.15 -0.03 0.09 0.25 0.04 0.10 0.28 0.01 0.01 10 7 0.08 0.10 0.04 0.16 0.21 -0.03 0.18 -0.26 0.07 11 6 0.17 -0.02 -0.13 -0.05 0.06 0.07 -0.10 0.03 0.12 12 6 0.00 0.02 -0.11 0.08 -0.04 -0.02 0.03 -0.00 0.10 13 6 -0.07 0.06 -0.13 -0.02 -0.14 0.05 0.01 -0.04 0.10 14 6 -0.03 0.02 0.02 -0.05 0.01 0.00 -0.02 -0.03 -0.02 15 6 -0.09 0.04 0.06 0.01 0.01 -0.04 0.02 -0.02 -0.06 16 6 -0.11 0.02 0.08 0.03 0.01 -0.06 0.01 -0.01 -0.06 17 6 -0.01 -0.00 -0.00 -0.02 -0.00 -0.03 -0.02 0.01 -0.03 18 6 0.16 -0.01 -0.15 -0.15 -0.00 0.06 0.10 -0.00 -0.11 19 6 0.13 0.00 -0.14 -0.14 0.00 0.04 0.08 -0.01 -0.08 20 6 -0.02 0.03 0.00 -0.00 0.01 -0.05 -0.03 -0.02 -0.00 21 6 0.10 -0.01 0.07 0.06 0.07 0.02 0.06 -0.04 -0.01 22 6 0.12 -0.02 0.08 0.14 0.08 0.05 0.17 -0.03 0.00 23 6 -0.06 -0.03 0.03 0.03 0.02 -0.03 0.00 0.02 -0.01 24 6 0.03 -0.03 0.06 0.15 0.00 0.05 0.15 0.03 -0.01 25 6 -0.02 -0.04 0.05 0.05 -0.05 0.04 0.06 0.07 -0.06 26 6 -0.05 -0.03 0.06 -0.03 -0.08 0.02 -0.01 0.08 -0.07 27 6 -0.07 -0.02 0.05 -0.12 -0.10 0.01 -0.11 0.09 -0.11 28 6 -0.07 -0.02 0.04 -0.14 -0.10 0.01 -0.12 0.09 -0.14 29 6 -0.08 -0.04 0.03 -0.13 -0.10 0.01 -0.09 0.08 -0.14 30 6 -0.06 -0.05 0.04 -0.04 -0.07 0.03 0.00 0.07 -0.11 31 6 -0.01 0.03 0.04 -0.02 -0.00 0.00 -0.01 -0.01 -0.08 32 1 0.29 -0.05 -0.13 -0.10 0.12 0.10 -0.18 0.05 0.12 33 1 -0.04 0.03 -0.09 0.16 -0.07 -0.07 0.07 -0.02 0.09 34 1 -0.18 0.02 0.16 0.10 0.01 -0.09 -0.03 -0.01 -0.05 35 1 0.30 -0.01 -0.29 -0.23 -0.01 0.12 0.19 0.02 -0.18 36 1 0.15 -0.01 0.10 0.15 0.07 0.00 0.08 -0.04 -0.00 37 1 -0.15 -0.03 0.00 -0.06 0.00 -0.08 -0.12 0.04 -0.02 38 1 -0.04 -0.03 0.08 0.01 -0.07 0.02 0.02 0.08 -0.05 39 1 -0.07 -0.01 0.06 -0.15 -0.11 -0.00 -0.14 0.10 -0.10 40 1 -0.09 -0.04 0.01 -0.17 -0.11 0.01 -0.12 0.08 -0.17 41 1 -0.05 -0.05 0.03 -0.01 -0.06 0.04 0.04 0.05 -0.13 42 1 -0.09 0.07 -0.18 0.08 -0.18 0.13 -0.01 -0.04 0.13 43 1 0.01 0.10 -0.16 -0.12 -0.24 0.03 -0.06 -0.05 0.14 13 14 15 A A A Frequencies -- 159.9936 162.9784 179.5747 Red. masses -- 7.7402 8.8564 9.1817 Frc consts -- 0.1167 0.1386 0.1744 IR Inten -- 7.0234 8.3660 2.4132 Atom AN X Y Z X Y Z X Y Z 1 16 0.06 0.10 -0.07 -0.01 0.07 0.01 0.04 -0.11 0.10 2 9 -0.02 -0.10 0.16 -0.19 0.13 -0.02 -0.11 -0.03 0.07 3 9 -0.14 0.07 0.19 -0.13 -0.14 0.15 -0.09 0.25 -0.10 4 8 -0.18 0.02 0.08 0.17 -0.08 -0.07 -0.06 0.03 -0.17 5 1 -0.21 0.15 0.12 0.19 -0.16 -0.16 -0.08 0.10 0.01 6 7 0.09 0.05 -0.09 -0.09 -0.01 0.00 -0.04 0.01 -0.06 7 7 -0.09 -0.05 0.09 0.08 0.00 -0.02 0.04 -0.04 0.03 8 7 -0.03 -0.14 -0.00 0.13 0.02 0.01 0.14 -0.08 -0.00 9 7 -0.11 0.08 -0.04 -0.00 0.10 -0.02 -0.00 -0.09 0.01 10 7 -0.07 0.07 -0.13 -0.01 0.32 -0.05 -0.11 0.02 0.09 11 6 -0.02 0.06 0.03 -0.05 -0.01 -0.02 -0.07 0.02 -0.01 12 6 0.07 -0.08 -0.11 0.03 0.01 0.02 0.09 -0.05 -0.06 13 6 0.00 -0.21 0.02 0.06 0.04 -0.01 0.09 -0.10 -0.00 14 6 -0.01 -0.00 0.04 0.05 -0.06 -0.07 0.05 0.00 -0.06 15 6 0.04 0.03 0.05 0.05 -0.11 -0.12 0.15 0.11 -0.13 16 6 0.07 -0.00 0.07 0.05 -0.06 -0.16 0.19 0.09 -0.15 17 6 0.05 -0.04 0.06 -0.01 0.02 -0.08 0.01 0.03 -0.07 18 6 0.10 -0.04 -0.02 0.06 0.02 -0.04 -0.09 0.03 -0.08 19 6 0.06 -0.00 -0.01 0.05 -0.03 -0.00 -0.07 0.04 -0.11 20 6 -0.00 0.03 0.07 -0.00 -0.10 -0.02 0.03 0.13 -0.12 21 6 0.04 0.09 0.01 -0.02 -0.02 -0.08 0.07 -0.09 0.00 22 6 -0.03 0.10 -0.03 -0.01 0.06 -0.02 0.07 -0.10 0.02 23 6 0.00 0.05 -0.09 0.01 0.10 0.00 -0.11 -0.06 0.06 24 6 -0.08 0.04 -0.07 0.01 0.10 -0.00 -0.10 -0.05 0.03 25 6 -0.05 -0.01 -0.06 0.01 0.03 0.04 -0.10 -0.02 0.04 26 6 0.01 -0.04 -0.08 0.02 -0.05 -0.01 -0.06 0.01 0.08 27 6 0.09 -0.06 -0.05 -0.01 -0.16 0.03 0.04 0.04 0.10 28 6 0.10 -0.06 -0.02 -0.04 -0.17 0.12 0.07 0.05 0.12 29 6 0.07 -0.03 0.00 -0.04 -0.11 0.17 0.03 0.02 0.09 30 6 -0.01 -0.00 -0.02 -0.02 0.00 0.14 -0.06 -0.01 0.07 31 6 0.05 -0.04 -0.05 -0.02 -0.06 0.09 0.01 0.05 0.11 32 1 -0.04 0.16 0.09 -0.11 -0.03 -0.04 -0.17 0.07 0.01 33 1 0.13 -0.14 -0.20 0.04 0.02 0.04 0.15 -0.08 -0.10 34 1 0.08 -0.00 0.10 0.02 -0.06 -0.20 0.27 0.09 -0.16 35 1 0.13 -0.06 -0.07 0.07 0.06 -0.02 -0.17 0.00 -0.02 36 1 0.08 0.09 -0.03 -0.06 -0.01 -0.14 0.06 -0.09 0.04 37 1 0.04 0.04 -0.10 0.01 0.11 0.01 -0.17 -0.05 0.06 38 1 -0.01 -0.03 -0.13 0.04 -0.03 -0.08 -0.08 0.01 0.10 39 1 0.12 -0.08 -0.07 0.00 -0.23 -0.03 0.07 0.04 0.11 40 1 0.09 -0.04 0.05 -0.07 -0.12 0.25 0.06 0.03 0.08 41 1 -0.04 0.01 -0.01 -0.04 0.08 0.19 -0.09 -0.01 0.07 42 1 0.14 -0.25 0.08 -0.01 0.06 -0.02 0.14 -0.12 0.04 43 1 -0.08 -0.32 -0.03 0.08 0.09 0.03 0.01 -0.15 0.01 16 17 18 A A A Frequencies -- 191.5370 223.8315 247.1874 Red. masses -- 7.6250 7.4043 7.0321 Frc consts -- 0.1648 0.2186 0.2532 IR Inten -- 1.7206 6.1945 1.3325 Atom AN X Y Z X Y Z X Y Z 1 16 -0.15 -0.03 -0.02 -0.00 -0.10 0.14 -0.00 -0.06 0.12 2 9 0.01 -0.09 0.13 0.12 -0.06 -0.00 -0.09 -0.01 0.08 3 9 -0.02 0.12 0.04 0.01 0.12 -0.05 0.06 -0.03 0.02 4 8 0.01 0.01 -0.05 -0.01 -0.04 -0.14 -0.12 0.04 0.16 5 1 0.00 0.04 -0.09 -0.01 -0.06 0.08 -0.13 0.12 0.07 6 7 0.02 -0.01 -0.07 -0.03 0.00 0.04 0.07 -0.02 0.06 7 7 -0.00 -0.02 -0.05 0.03 -0.00 0.04 -0.11 0.06 -0.08 8 7 -0.00 -0.02 -0.05 0.04 -0.00 0.04 -0.20 0.11 -0.03 9 7 -0.16 -0.02 -0.06 0.03 0.03 -0.10 0.04 -0.00 -0.00 10 7 0.16 0.02 0.07 0.05 0.11 -0.13 0.02 0.01 -0.11 11 6 0.01 -0.01 -0.05 -0.01 0.00 0.04 0.06 -0.02 -0.02 12 6 0.01 -0.02 -0.07 0.00 -0.00 0.04 -0.10 0.08 0.06 13 6 0.04 -0.02 -0.03 -0.02 -0.00 0.02 -0.07 0.07 -0.00 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 -0.00 -0.08 0.07 0.10 0.13 -0.01 -0.10 16 6 0.12 0.03 0.01 -0.16 0.07 0.17 0.29 -0.03 -0.20 17 6 0.06 -0.01 0.03 -0.04 0.02 0.06 0.09 -0.01 -0.05 18 6 0.02 -0.01 0.02 0.00 0.02 -0.02 -0.03 -0.02 0.06 19 6 0.03 0.02 -0.01 -0.01 0.03 -0.02 0.02 -0.02 0.02 20 6 0.05 0.07 0.01 -0.04 0.07 0.04 0.10 -0.01 -0.04 21 6 -0.12 -0.03 -0.05 0.02 -0.12 -0.03 -0.06 -0.00 0.03 22 6 -0.24 -0.03 -0.07 0.03 -0.10 -0.03 0.03 -0.05 0.02 23 6 0.27 0.00 0.09 -0.07 0.08 0.09 -0.07 0.02 0.08 24 6 0.15 0.01 0.04 -0.01 0.12 -0.05 -0.01 0.04 0.00 25 6 0.18 0.02 0.06 0.03 0.15 -0.08 -0.01 0.06 -0.04 26 6 0.08 0.02 0.05 0.07 0.04 -0.18 0.02 0.00 -0.10 27 6 -0.12 -0.00 0.00 0.02 -0.13 -0.14 0.02 -0.06 -0.08 28 6 -0.20 -0.02 -0.02 -0.02 -0.16 -0.04 0.02 -0.07 -0.06 29 6 -0.11 -0.02 -0.02 -0.02 -0.03 0.07 0.01 -0.01 -0.01 30 6 0.10 0.01 0.03 0.02 0.13 0.01 -0.00 0.06 -0.03 31 6 -0.11 -0.00 -0.00 -0.00 -0.15 -0.04 0.03 -0.08 -0.07 32 1 0.00 0.00 -0.05 -0.03 0.00 0.04 0.17 -0.09 -0.05 33 1 0.02 -0.03 -0.08 -0.00 -0.00 0.04 -0.16 0.12 0.12 34 1 0.17 0.03 0.01 -0.20 0.07 0.22 0.38 -0.03 -0.23 35 1 -0.04 -0.03 0.06 0.07 0.01 -0.09 -0.15 -0.01 0.18 36 1 -0.12 -0.03 -0.02 0.04 -0.12 -0.01 -0.14 -0.01 0.07 37 1 0.51 0.01 0.17 -0.14 0.15 0.17 -0.14 0.06 0.11 38 1 0.12 0.02 0.08 0.13 0.07 -0.29 0.05 0.02 -0.16 39 1 -0.20 -0.01 -0.01 0.04 -0.22 -0.21 0.03 -0.08 -0.10 40 1 -0.16 -0.02 -0.04 -0.04 -0.05 0.20 0.01 -0.02 0.06 41 1 0.16 0.01 0.04 0.01 0.22 0.08 -0.01 0.08 -0.02 42 1 0.05 -0.02 -0.04 -0.07 0.01 0.03 -0.11 0.08 0.01 43 1 0.05 -0.03 -0.05 -0.03 0.02 0.05 0.02 0.07 -0.08 19 20 21 A A A Frequencies -- 277.5813 286.4693 292.8433 Red. masses -- 9.8472 6.1277 6.8606 Frc consts -- 0.4470 0.2963 0.3466 IR Inten -- 3.6876 2.7797 1.5551 Atom AN X Y Z X Y Z X Y Z 1 16 -0.03 -0.02 0.13 -0.14 -0.02 0.04 -0.04 0.07 0.02 2 9 -0.09 0.19 -0.15 -0.00 0.01 -0.03 -0.01 0.03 0.02 3 9 -0.10 0.08 -0.11 -0.01 -0.02 -0.00 -0.02 0.14 -0.06 4 8 0.17 0.05 0.41 -0.09 0.03 0.10 0.31 -0.13 -0.12 5 1 0.19 -0.01 0.21 -0.10 0.14 -0.02 0.36 -0.39 -0.18 6 7 0.01 0.03 -0.11 -0.04 -0.01 -0.01 0.08 0.02 -0.01 7 7 0.02 -0.07 0.06 0.08 0.02 -0.05 -0.15 -0.06 0.12 8 7 0.07 -0.13 -0.01 0.12 0.04 -0.02 -0.23 -0.11 0.03 9 7 -0.15 -0.01 0.03 0.05 0.01 0.01 0.09 0.05 0.07 10 7 0.10 -0.04 -0.10 -0.12 -0.03 -0.07 -0.05 -0.04 -0.06 11 6 -0.02 0.04 -0.00 -0.02 -0.01 -0.04 0.04 0.03 0.09 12 6 0.07 -0.09 -0.11 0.07 0.03 0.01 -0.12 -0.08 -0.04 13 6 0.11 -0.04 0.00 0.04 0.01 -0.02 -0.05 -0.01 0.04 14 6 0.10 0.07 0.11 0.02 0.01 0.01 0.00 -0.07 0.02 15 6 -0.01 -0.02 -0.00 -0.01 -0.00 0.00 0.03 -0.00 0.01 16 6 -0.07 -0.01 -0.02 -0.04 -0.00 0.01 0.05 0.02 -0.02 17 6 -0.04 0.02 -0.05 -0.02 -0.00 0.00 0.03 0.02 -0.01 18 6 -0.02 0.01 -0.08 -0.00 -0.00 -0.01 0.00 0.02 -0.01 19 6 -0.06 -0.01 -0.05 -0.01 0.00 -0.01 0.00 -0.00 -0.00 20 6 -0.06 -0.01 -0.05 -0.02 -0.01 -0.01 0.02 0.02 0.00 21 6 0.07 0.07 0.11 0.08 -0.01 0.03 -0.11 -0.03 -0.03 22 6 -0.05 0.01 0.05 -0.03 -0.01 -0.00 0.00 0.04 0.05 23 6 -0.07 -0.01 0.10 0.30 0.03 0.13 0.07 0.03 0.04 24 6 -0.07 -0.01 0.04 0.13 0.03 0.04 0.08 0.02 0.04 25 6 0.05 -0.01 0.02 -0.10 0.01 -0.03 -0.04 -0.03 0.01 26 6 0.10 -0.03 -0.00 -0.18 -0.04 -0.07 -0.09 -0.05 -0.02 27 6 0.00 -0.04 -0.04 0.01 -0.03 -0.03 0.00 -0.01 -0.01 28 6 -0.07 -0.05 -0.12 0.20 0.01 0.02 0.11 0.01 -0.02 29 6 0.02 -0.01 -0.08 -0.00 -0.00 -0.01 0.00 -0.01 -0.04 30 6 0.10 -0.00 -0.04 -0.19 -0.01 -0.05 -0.09 -0.04 -0.04 31 6 -0.05 -0.05 -0.13 0.19 -0.00 0.01 0.11 0.01 -0.04 32 1 -0.08 0.12 0.04 -0.09 -0.04 -0.07 0.16 0.10 0.14 33 1 0.12 -0.14 -0.20 0.09 0.04 0.04 -0.16 -0.12 -0.13 34 1 -0.11 -0.02 0.02 -0.05 -0.01 0.01 0.04 0.02 -0.02 35 1 0.00 -0.00 -0.11 0.02 -0.00 -0.04 -0.02 0.02 0.02 36 1 0.03 0.07 0.17 0.20 -0.02 0.10 -0.17 -0.02 -0.14 37 1 -0.06 0.00 0.12 0.49 0.04 0.21 0.07 0.03 0.03 38 1 0.16 -0.02 -0.01 -0.31 -0.06 -0.11 -0.15 -0.06 -0.03 39 1 -0.01 -0.00 -0.01 0.01 -0.04 -0.04 -0.01 0.01 0.01 40 1 0.02 -0.01 -0.06 -0.01 -0.01 0.02 -0.00 -0.01 -0.04 41 1 0.16 -0.04 -0.06 -0.28 -0.03 -0.07 -0.13 -0.07 -0.07 42 1 0.20 -0.04 -0.10 0.03 0.00 0.03 -0.06 0.02 -0.11 43 1 0.08 -0.03 0.03 0.03 -0.00 -0.02 0.01 0.06 0.05 22 23 24 A A A Frequencies -- 312.0192 344.1481 357.7224 Red. masses -- 10.2659 6.3141 5.6113 Frc consts -- 0.5889 0.4406 0.4231 IR Inten -- 4.6191 7.6890 10.1067 Atom AN X Y Z X Y Z X Y Z 1 16 0.02 -0.19 -0.20 0.00 0.04 -0.06 -0.03 -0.01 0.02 2 9 -0.01 0.05 -0.03 -0.06 0.13 -0.07 -0.04 -0.04 -0.01 3 9 -0.02 0.03 -0.03 -0.05 0.22 -0.10 0.03 -0.19 0.02 4 8 0.10 0.04 0.29 -0.09 -0.19 -0.00 0.04 0.14 -0.21 5 1 0.12 0.01 -0.15 -0.11 -0.10 0.03 0.04 0.17 -0.11 6 7 0.06 0.03 0.01 0.00 -0.02 0.11 0.04 0.02 0.04 7 7 -0.11 -0.03 0.10 -0.03 0.08 -0.05 -0.09 -0.02 0.09 8 7 -0.15 -0.07 0.03 -0.06 0.13 -0.00 -0.13 -0.04 0.03 9 7 0.08 -0.10 -0.17 -0.11 0.03 -0.02 -0.12 -0.01 -0.01 10 7 -0.07 0.12 0.17 0.02 0.00 0.02 0.03 0.00 -0.02 11 6 0.03 0.03 0.07 0.03 -0.03 0.00 0.03 0.02 0.08 12 6 -0.08 -0.05 -0.01 -0.06 0.09 0.11 -0.08 -0.03 0.02 13 6 0.01 0.01 0.02 -0.01 -0.08 0.02 0.05 0.02 0.02 14 6 0.04 0.06 0.03 0.04 -0.19 0.04 0.07 0.11 0.02 15 6 0.00 -0.00 0.00 0.04 -0.07 0.06 -0.03 0.04 -0.01 16 6 -0.02 -0.01 0.02 0.02 -0.05 0.01 0.03 0.02 -0.06 17 6 -0.01 0.00 0.01 0.02 -0.04 -0.00 -0.01 0.01 -0.05 18 6 0.01 -0.00 -0.01 0.05 -0.05 -0.00 -0.01 0.01 -0.07 19 6 -0.01 0.02 -0.01 -0.01 -0.11 0.04 -0.06 0.03 -0.03 20 6 -0.02 0.00 -0.02 0.03 -0.05 0.04 -0.07 0.01 -0.02 21 6 0.04 0.02 -0.03 0.27 -0.09 0.05 0.31 0.02 0.13 22 6 0.06 -0.14 -0.15 -0.01 0.03 0.01 -0.00 0.00 0.02 23 6 0.12 -0.05 -0.13 0.07 0.01 -0.03 0.09 -0.01 0.05 24 6 0.07 -0.02 -0.12 -0.04 0.00 -0.03 -0.06 -0.01 0.00 25 6 -0.00 0.13 -0.11 -0.00 -0.02 -0.00 -0.02 0.01 0.00 26 6 -0.03 0.15 -0.09 0.02 -0.00 0.01 0.02 0.01 -0.01 27 6 -0.00 0.04 -0.02 0.01 0.01 0.01 0.02 -0.00 -0.01 28 6 -0.02 0.01 0.17 -0.03 0.00 0.00 -0.03 -0.01 -0.02 29 6 -0.05 0.02 0.16 0.01 -0.00 -0.00 0.01 0.01 0.00 30 6 -0.06 0.13 0.07 0.03 -0.01 0.01 0.03 0.02 0.00 31 6 -0.02 -0.01 0.22 -0.04 0.01 0.00 -0.03 -0.02 -0.02 32 1 0.10 0.08 0.11 0.08 -0.12 -0.04 0.10 0.05 0.10 33 1 -0.10 -0.07 -0.06 -0.10 0.15 0.20 -0.12 -0.04 -0.02 34 1 -0.03 -0.01 0.02 0.02 -0.05 0.01 0.07 0.02 -0.10 35 1 0.03 -0.02 -0.04 0.08 -0.05 -0.03 0.02 0.00 -0.11 36 1 0.02 -0.00 0.10 0.59 -0.08 -0.02 0.61 -0.00 0.25 37 1 0.16 -0.04 -0.10 0.18 -0.00 -0.02 0.23 -0.01 0.08 38 1 -0.05 0.15 -0.13 0.03 -0.00 0.03 0.04 0.01 -0.02 39 1 0.04 -0.09 -0.12 0.02 0.02 0.02 0.04 -0.00 -0.00 40 1 -0.06 0.02 0.19 0.02 0.00 -0.01 0.02 0.01 0.02 41 1 -0.11 0.26 0.17 0.06 -0.01 0.01 0.05 0.03 0.01 42 1 0.06 0.01 -0.07 -0.11 -0.07 0.17 0.16 -0.01 -0.03 43 1 0.01 0.02 0.03 0.09 -0.11 -0.11 0.00 -0.03 -0.00 25 26 27 A A A Frequencies -- 373.4293 399.8373 405.6718 Red. masses -- 7.7830 4.4991 2.9211 Frc consts -- 0.6395 0.4238 0.2832 IR Inten -- 1.8785 22.6244 0.0887 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.01 0.01 -0.00 -0.01 -0.01 -0.00 0.00 0.00 2 9 0.06 -0.02 -0.19 -0.09 0.14 -0.09 0.00 -0.00 0.00 3 9 -0.06 0.05 0.19 0.05 0.08 -0.01 0.00 0.00 -0.00 4 8 0.01 0.03 -0.02 -0.08 0.11 -0.14 -0.01 -0.01 0.00 5 1 0.00 0.04 0.06 -0.10 0.16 0.31 -0.01 -0.01 0.00 6 7 0.02 0.00 0.01 -0.00 0.02 -0.05 -0.00 0.00 -0.01 7 7 -0.04 -0.00 0.02 0.01 -0.05 0.05 0.00 -0.01 0.01 8 7 -0.05 -0.00 0.00 0.03 -0.08 0.02 0.01 -0.01 0.00 9 7 -0.02 0.00 -0.01 0.01 -0.02 0.01 -0.00 -0.00 0.00 10 7 0.00 -0.00 -0.00 -0.01 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 -0.00 0.01 0.03 -0.06 -0.05 0.01 -0.01 -0.01 13 6 0.02 0.01 0.01 -0.04 0.15 -0.03 -0.01 0.02 -0.00 14 6 0.02 0.01 0.01 -0.01 0.07 0.00 -0.01 -0.00 -0.00 15 6 0.09 0.03 -0.10 -0.03 -0.01 0.06 -0.00 -0.00 0.00 16 6 -0.10 0.01 0.04 0.06 -0.14 0.03 0.00 -0.00 -0.00 17 6 -0.23 -0.04 0.09 0.06 -0.16 0.02 0.00 0.00 -0.00 18 6 -0.27 -0.05 0.22 0.08 -0.17 0.08 -0.00 0.00 0.00 19 6 0.29 -0.08 -0.23 0.03 -0.12 0.04 0.00 -0.00 0.00 20 6 0.28 0.00 -0.16 0.01 -0.01 0.10 0.00 -0.00 0.00 21 6 0.06 -0.00 0.01 -0.04 0.04 0.02 -0.00 -0.00 0.00 22 6 0.00 0.00 -0.00 -0.01 -0.00 0.00 0.01 -0.00 0.00 23 6 0.01 0.00 0.01 -0.00 -0.02 0.01 -0.00 -0.00 -0.00 24 6 -0.01 0.00 -0.00 0.02 -0.02 0.01 -0.01 -0.00 -0.00 25 6 -0.00 -0.01 0.00 0.01 0.02 -0.01 0.00 0.00 0.00 26 6 0.00 -0.01 0.01 0.01 0.02 -0.02 -0.20 -0.04 -0.04 27 6 0.00 0.00 0.00 -0.01 -0.00 -0.02 0.20 0.04 0.04 28 6 -0.00 -0.00 -0.00 0.01 -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 -0.04 -0.04 30 6 0.01 -0.01 0.00 -0.02 0.02 -0.00 0.20 0.04 0.04 31 6 -0.01 0.00 -0.01 0.01 -0.01 0.01 -0.01 -0.01 -0.00 32 1 0.02 0.01 0.02 -0.05 0.08 0.05 -0.01 0.01 0.00 33 1 -0.04 -0.00 0.00 0.05 -0.10 -0.12 0.01 -0.01 -0.01 34 1 -0.09 0.00 0.11 0.17 -0.14 0.11 0.01 -0.00 -0.01 35 1 -0.45 0.03 0.44 0.03 -0.21 0.10 -0.00 0.00 0.01 36 1 0.10 -0.00 0.03 -0.08 0.03 0.05 -0.00 -0.00 -0.00 37 1 0.03 0.00 0.01 -0.02 -0.02 -0.01 0.04 -0.01 0.00 38 1 0.00 -0.01 0.01 0.02 0.02 -0.03 -0.45 -0.09 -0.09 39 1 0.00 0.00 0.01 -0.03 -0.02 -0.03 0.42 0.08 0.08 40 1 0.00 -0.00 -0.01 0.00 0.01 0.03 -0.44 -0.08 -0.09 41 1 0.01 -0.01 -0.00 -0.04 0.03 0.00 0.42 0.08 0.09 42 1 0.02 0.01 -0.01 -0.22 0.25 -0.31 -0.05 0.04 -0.04 43 1 0.03 0.00 -0.00 0.08 0.42 0.16 0.01 0.06 0.02 28 29 30 A A A Frequencies -- 412.2356 439.2936 454.2135 Red. masses -- 2.3718 5.6314 10.1995 Frc consts -- 0.2375 0.6403 1.2398 IR Inten -- 1.4754 3.2069 130.5023 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.01 -0.01 -0.02 0.06 -0.07 0.00 0.01 -0.01 2 9 0.03 -0.06 0.04 -0.01 -0.01 -0.01 -0.21 -0.25 -0.20 3 9 0.02 -0.00 0.00 0.00 0.02 -0.00 0.27 0.13 0.21 4 8 -0.04 -0.09 0.07 0.04 -0.03 -0.04 0.08 -0.01 0.07 5 1 -0.03 -0.08 -0.12 0.06 -0.10 -0.27 0.10 -0.15 0.28 6 7 -0.01 0.02 -0.03 -0.02 -0.01 -0.03 -0.01 -0.00 0.01 7 7 0.02 -0.04 0.05 0.05 0.01 -0.05 0.02 0.01 -0.01 8 7 0.04 -0.06 0.02 0.04 0.02 -0.01 0.01 0.01 -0.00 9 7 -0.02 0.01 0.00 0.03 -0.12 0.18 -0.01 -0.00 -0.02 10 7 0.01 0.00 0.00 0.07 0.03 -0.05 -0.02 0.00 0.01 11 6 -0.02 0.03 0.02 -0.01 -0.01 -0.04 -0.00 -0.01 -0.00 12 6 0.04 -0.04 -0.03 0.04 0.01 -0.02 0.01 0.01 0.01 13 6 -0.10 0.15 -0.04 -0.01 -0.05 0.02 -0.02 -0.04 0.00 14 6 -0.05 -0.07 -0.00 -0.05 -0.00 0.05 -0.03 0.01 0.01 15 6 -0.02 -0.01 -0.00 -0.03 -0.00 0.04 -0.06 0.12 -0.01 16 6 0.02 0.05 -0.06 0.02 0.02 -0.03 -0.07 0.17 -0.12 17 6 -0.01 0.06 -0.02 -0.01 0.01 -0.01 -0.14 -0.04 -0.29 18 6 -0.03 0.07 -0.00 -0.03 0.01 0.01 0.03 -0.01 -0.11 19 6 0.03 0.02 -0.00 0.03 -0.03 -0.02 -0.07 -0.18 0.17 20 6 0.02 -0.01 -0.01 0.01 -0.01 0.01 0.07 0.14 0.27 21 6 0.08 -0.04 0.02 -0.09 0.02 0.10 0.02 0.01 0.00 22 6 0.01 0.00 0.01 0.03 0.01 0.13 -0.01 0.00 -0.01 23 6 0.03 0.00 -0.01 0.12 -0.16 0.03 -0.01 -0.00 -0.00 24 6 -0.03 0.00 -0.01 -0.06 -0.16 0.09 0.01 -0.01 -0.01 25 6 -0.02 -0.01 -0.00 -0.18 0.11 -0.04 0.04 0.00 -0.00 26 6 0.02 0.00 0.01 0.01 0.11 -0.08 0.00 0.00 -0.01 27 6 0.00 0.00 0.00 0.10 0.02 -0.04 -0.02 -0.00 -0.01 28 6 -0.01 -0.00 -0.00 -0.06 -0.04 -0.03 0.01 0.00 0.01 29 6 0.03 0.01 0.00 0.07 0.10 0.07 -0.02 -0.01 -0.01 30 6 -0.01 -0.01 -0.00 -0.02 0.17 0.00 0.00 -0.00 -0.00 31 6 -0.03 -0.00 -0.01 -0.13 -0.16 -0.03 0.03 0.01 0.02 32 1 -0.06 0.07 0.04 -0.03 -0.03 -0.05 -0.01 -0.02 -0.01 33 1 0.06 -0.07 -0.08 0.07 0.02 -0.01 0.02 0.01 0.02 34 1 0.01 0.05 -0.11 0.04 0.02 -0.07 -0.00 0.16 0.04 35 1 -0.03 0.11 0.02 -0.04 0.03 0.03 0.21 0.27 -0.07 36 1 0.21 -0.04 0.01 -0.16 0.02 0.05 0.06 0.00 0.03 37 1 0.07 0.00 0.00 0.21 -0.27 -0.10 -0.02 -0.00 -0.00 38 1 0.06 0.01 0.02 0.13 0.15 -0.17 -0.02 0.00 -0.01 39 1 0.00 0.00 0.00 0.25 -0.00 -0.05 -0.05 -0.01 -0.02 40 1 0.07 0.01 0.01 0.19 0.10 0.21 -0.05 -0.01 -0.02 41 1 -0.01 -0.01 -0.00 0.06 0.23 0.05 -0.02 -0.00 -0.00 42 1 -0.44 0.30 -0.35 0.08 -0.09 0.12 0.09 -0.10 0.11 43 1 0.12 0.54 0.18 -0.08 -0.16 -0.04 -0.12 -0.16 -0.04 31 32 33 A A A Frequencies -- 464.2873 485.5626 499.8371 Red. masses -- 5.7824 4.7789 1.2260 Frc consts -- 0.7344 0.6638 0.1805 IR Inten -- 1.1831 11.2878 21.8623 Atom AN X Y Z X Y Z X Y Z 1 16 0.06 0.03 -0.04 -0.00 0.03 -0.00 -0.02 0.01 -0.00 2 9 0.01 -0.00 0.02 0.03 -0.02 0.00 0.01 0.00 0.02 3 9 -0.02 -0.02 -0.03 -0.03 0.01 0.03 -0.01 -0.03 -0.00 4 8 0.00 -0.04 -0.02 -0.06 0.01 -0.03 0.03 -0.02 -0.01 5 1 0.01 -0.06 -0.01 -0.09 0.11 0.36 -0.00 -0.10 0.97 6 7 -0.01 -0.00 -0.01 0.02 0.01 -0.00 -0.00 -0.00 0.01 7 7 0.03 0.00 -0.01 -0.04 -0.01 0.01 0.00 0.00 0.00 8 7 0.02 0.00 -0.00 -0.03 -0.01 0.00 0.00 0.00 0.00 9 7 -0.10 -0.08 0.08 -0.02 -0.06 0.05 0.00 -0.01 -0.01 10 7 -0.10 -0.01 -0.06 -0.01 0.00 -0.02 -0.00 0.01 0.02 11 6 -0.01 -0.00 -0.01 0.01 0.01 0.01 -0.00 -0.00 0.00 12 6 0.02 0.00 -0.01 -0.03 -0.01 -0.01 0.00 0.00 0.01 13 6 -0.01 -0.01 0.01 0.05 0.06 0.00 -0.01 -0.01 -0.00 14 6 -0.01 -0.03 0.06 0.06 -0.02 -0.00 0.00 -0.02 0.00 15 6 -0.05 -0.01 0.06 0.23 -0.05 -0.19 -0.02 0.01 0.01 16 6 0.05 0.02 -0.04 -0.15 0.01 0.09 0.02 0.01 -0.01 17 6 0.01 0.03 -0.01 -0.02 0.03 0.01 0.04 0.02 -0.03 18 6 -0.06 0.04 0.01 0.09 0.02 -0.09 -0.04 0.02 -0.00 19 6 0.06 -0.01 -0.07 -0.21 -0.02 0.20 0.01 0.00 -0.03 20 6 -0.03 -0.01 -0.00 0.19 -0.07 -0.13 -0.02 0.01 -0.01 21 6 0.04 -0.01 0.10 -0.01 0.01 -0.01 0.01 0.01 -0.01 22 6 -0.11 -0.00 0.05 -0.01 0.01 0.02 0.01 0.01 -0.01 23 6 -0.12 -0.10 -0.04 -0.01 -0.07 0.01 0.01 -0.02 0.01 24 6 0.05 -0.09 0.08 -0.00 -0.06 0.04 0.01 -0.02 -0.01 25 6 0.26 0.13 0.06 0.02 0.04 0.01 -0.01 -0.01 -0.03 26 6 0.03 0.07 -0.03 0.01 0.03 -0.01 -0.00 0.01 -0.02 27 6 -0.16 -0.03 -0.07 -0.02 -0.00 -0.01 0.01 0.01 -0.02 28 6 0.08 0.00 0.01 0.01 -0.00 -0.00 -0.00 0.00 0.01 29 6 -0.18 0.02 -0.01 -0.03 0.02 0.01 0.01 -0.01 -0.00 30 6 0.01 0.11 0.01 -0.00 0.05 0.00 -0.00 -0.01 -0.01 31 6 0.29 -0.03 0.06 0.04 -0.04 0.01 -0.02 -0.00 0.02 32 1 -0.02 -0.01 -0.02 0.02 0.02 0.02 -0.00 -0.01 0.00 33 1 0.04 0.00 -0.00 -0.06 -0.01 -0.02 -0.00 0.01 0.01 34 1 0.08 0.02 -0.10 -0.42 0.01 0.23 -0.02 0.01 0.10 35 1 -0.12 0.05 0.07 0.24 0.04 -0.22 -0.12 0.01 0.07 36 1 0.15 -0.01 0.10 -0.06 0.01 -0.03 -0.01 0.01 -0.04 37 1 -0.17 -0.17 -0.15 0.00 -0.11 -0.05 0.03 -0.03 -0.00 38 1 -0.11 0.05 -0.13 -0.00 0.03 -0.04 0.00 0.01 -0.01 39 1 -0.39 -0.09 -0.13 -0.04 -0.01 -0.03 0.03 -0.01 -0.03 40 1 -0.43 -0.03 0.01 -0.06 0.01 0.03 0.03 -0.00 -0.01 41 1 -0.15 0.10 -0.01 -0.02 0.05 0.00 0.00 0.00 -0.01 42 1 -0.03 -0.01 0.01 -0.10 0.13 -0.14 -0.03 -0.01 0.00 43 1 0.01 0.00 -0.00 0.19 0.22 0.05 -0.01 -0.01 -0.00 34 35 36 A A A Frequencies -- 532.0513 543.0866 556.2664 Red. masses -- 7.6719 5.9491 6.0684 Frc consts -- 1.2796 1.0338 1.1063 IR Inten -- 13.9977 338.2902 5.7363 Atom AN X Y Z X Y Z X Y Z 1 16 -0.03 0.22 0.16 0.01 0.04 -0.02 -0.07 -0.05 0.00 2 9 -0.01 0.01 -0.02 -0.05 0.05 -0.05 0.02 0.01 0.03 3 9 0.02 -0.01 0.01 0.07 -0.06 0.10 -0.01 0.03 0.01 4 8 -0.03 0.00 0.04 0.05 -0.10 0.07 0.07 0.01 -0.03 5 1 -0.01 0.07 -0.55 0.08 -0.27 -0.01 0.12 -0.22 -0.09 6 7 0.01 0.00 0.01 -0.01 -0.00 0.01 -0.03 -0.01 -0.01 7 7 -0.02 0.00 0.01 0.02 0.01 0.00 0.05 0.00 -0.02 8 7 -0.00 -0.00 0.00 0.01 0.01 0.00 0.01 0.01 0.00 9 7 0.02 -0.15 -0.04 0.01 -0.04 0.00 -0.13 0.04 -0.01 10 7 -0.07 0.09 0.21 0.02 -0.02 -0.07 -0.10 -0.00 0.04 11 6 0.01 0.00 0.02 -0.01 0.00 0.00 -0.02 -0.01 -0.02 12 6 -0.02 -0.00 0.01 0.02 0.00 0.01 0.05 0.00 -0.01 13 6 0.03 0.01 -0.02 -0.12 -0.03 -0.03 -0.17 -0.04 -0.01 14 6 0.03 -0.01 -0.05 -0.09 -0.03 -0.07 -0.16 0.06 -0.02 15 6 -0.00 0.03 -0.01 0.00 0.18 -0.10 -0.03 -0.01 -0.04 16 6 0.00 -0.02 0.02 0.04 -0.06 0.10 -0.00 -0.04 -0.01 17 6 -0.01 -0.04 0.02 0.08 -0.16 0.03 0.03 -0.01 0.02 18 6 0.02 -0.04 0.02 0.04 -0.17 0.04 0.03 -0.02 0.03 19 6 0.00 0.06 -0.02 -0.14 0.29 -0.06 -0.03 0.00 0.06 20 6 -0.04 0.04 0.01 0.01 0.23 -0.14 0.10 -0.02 -0.06 21 6 0.02 -0.06 -0.07 0.05 -0.09 -0.04 0.01 0.10 0.05 22 6 -0.01 -0.07 -0.05 -0.03 -0.04 -0.02 0.33 0.06 0.11 23 6 -0.03 -0.14 0.08 -0.00 -0.01 -0.02 0.09 0.01 0.02 24 6 0.01 -0.13 -0.07 -0.02 -0.01 0.03 -0.15 0.01 -0.06 25 6 0.05 -0.06 -0.18 -0.01 0.03 0.06 -0.02 -0.03 -0.05 26 6 0.04 0.03 -0.17 -0.01 0.00 0.06 0.11 0.01 -0.03 27 6 0.02 0.03 -0.16 -0.01 -0.01 0.05 -0.07 -0.02 -0.06 28 6 -0.02 0.03 0.07 0.01 -0.01 -0.02 -0.13 -0.02 -0.01 29 6 0.03 -0.12 -0.09 -0.02 0.04 0.03 -0.06 -0.06 -0.04 30 6 0.05 -0.09 -0.13 -0.01 0.04 0.04 0.11 -0.02 -0.01 31 6 -0.03 0.03 0.22 0.02 -0.02 -0.06 0.22 0.10 0.08 32 1 0.02 0.01 0.02 -0.02 -0.01 -0.00 -0.04 -0.01 -0.02 33 1 -0.03 -0.00 0.01 0.04 0.01 0.02 0.11 0.00 -0.00 34 1 0.08 -0.02 -0.04 0.11 -0.07 0.33 -0.06 -0.04 0.04 35 1 0.03 -0.08 -0.02 -0.04 -0.43 -0.09 0.05 -0.03 0.00 36 1 0.06 -0.07 -0.01 0.29 -0.10 0.00 -0.20 0.11 -0.01 37 1 -0.02 -0.21 -0.02 0.07 -0.04 -0.04 0.24 0.04 0.11 38 1 0.04 0.02 -0.11 -0.02 0.00 0.03 0.27 0.04 0.02 39 1 0.06 -0.09 -0.26 -0.04 0.02 0.08 0.04 -0.03 -0.06 40 1 0.05 -0.09 -0.24 -0.03 0.03 0.08 0.05 -0.03 -0.06 41 1 0.04 -0.04 -0.09 -0.02 0.03 0.03 0.26 0.03 0.03 42 1 0.01 0.02 -0.04 -0.14 -0.03 0.02 -0.03 -0.11 0.13 43 1 0.04 0.03 -0.01 -0.15 -0.04 -0.01 -0.34 -0.18 -0.01 37 38 39 A A A Frequencies -- 563.6633 569.0285 577.3354 Red. masses -- 5.1797 6.2316 3.5224 Frc consts -- 0.9696 1.1888 0.6917 IR Inten -- 8.1436 7.6880 31.6629 Atom AN X Y Z X Y Z X Y Z 1 16 -0.03 0.09 -0.02 0.02 0.01 0.00 0.00 0.04 0.01 2 9 0.01 -0.01 -0.03 -0.01 -0.00 0.02 -0.04 -0.03 0.03 3 9 0.02 -0.01 -0.02 -0.02 0.01 0.00 -0.03 0.02 -0.01 4 8 -0.06 -0.01 0.04 0.02 0.02 -0.01 -0.02 0.03 0.02 5 1 -0.10 0.18 0.24 0.04 -0.05 -0.13 -0.02 0.09 -0.20 6 7 0.03 0.01 0.03 -0.01 -0.00 -0.01 0.01 0.00 0.02 7 7 -0.06 0.00 0.02 0.02 -0.00 -0.01 -0.02 0.00 0.01 8 7 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.01 -0.00 -0.00 9 7 -0.02 -0.10 -0.06 0.03 -0.03 0.02 0.05 -0.05 -0.04 10 7 -0.02 -0.08 -0.08 0.02 -0.11 0.07 -0.03 -0.00 -0.06 11 6 0.02 0.01 0.03 -0.01 -0.00 -0.01 0.00 0.00 0.02 12 6 -0.05 -0.01 0.01 0.02 0.00 -0.01 -0.02 -0.00 0.01 13 6 0.13 0.02 -0.02 -0.04 -0.01 0.01 0.04 0.01 -0.02 14 6 0.11 -0.04 -0.05 -0.04 0.02 0.02 0.04 0.01 -0.04 15 6 0.03 0.01 -0.01 -0.03 -0.01 0.02 -0.07 -0.03 0.05 16 6 0.03 0.01 -0.02 -0.04 0.00 0.01 -0.10 0.01 0.02 17 6 -0.13 0.01 0.08 0.12 0.00 -0.09 0.24 -0.00 -0.21 18 6 0.00 0.01 -0.02 -0.01 0.01 0.02 -0.02 0.02 0.07 19 6 0.06 0.01 -0.06 -0.02 -0.02 0.03 0.04 -0.00 0.02 20 6 -0.14 0.03 0.11 0.08 -0.03 -0.06 0.04 -0.03 -0.02 21 6 -0.04 -0.08 -0.12 0.02 0.02 0.05 0.02 -0.02 -0.06 22 6 0.18 -0.08 -0.02 -0.10 -0.01 -0.01 -0.02 -0.04 -0.06 23 6 0.05 -0.03 0.03 -0.02 -0.03 0.01 0.01 -0.00 0.02 24 6 -0.08 -0.03 0.01 0.03 -0.02 0.01 -0.01 -0.01 0.00 25 6 -0.07 0.05 0.04 0.01 0.11 -0.06 -0.08 -0.02 0.03 26 6 0.03 0.04 0.09 -0.03 0.09 -0.05 0.01 -0.01 0.06 27 6 -0.05 -0.08 0.11 0.03 -0.18 0.09 -0.02 0.02 0.03 28 6 -0.08 -0.07 -0.02 0.05 -0.13 0.07 -0.09 0.00 -0.04 29 6 -0.04 -0.03 0.05 0.04 -0.21 0.04 -0.02 0.05 0.01 30 6 0.03 0.08 0.05 -0.02 0.08 -0.06 0.02 0.01 0.04 31 6 0.15 0.15 -0.11 -0.10 0.44 -0.18 0.13 -0.07 0.01 32 1 0.04 0.01 0.03 -0.02 -0.00 -0.01 0.01 0.00 0.02 33 1 -0.12 0.00 0.01 0.04 -0.00 -0.01 -0.05 0.00 0.01 34 1 0.23 0.00 -0.12 -0.22 0.01 0.09 -0.40 0.01 0.16 35 1 0.18 0.03 -0.16 -0.20 0.01 0.19 -0.42 0.04 0.46 36 1 -0.34 -0.08 -0.17 0.16 0.01 0.11 0.08 -0.02 -0.01 37 1 0.12 -0.09 -0.03 -0.05 -0.04 -0.03 -0.01 -0.02 -0.01 38 1 0.18 0.08 0.03 -0.04 0.11 -0.23 0.17 0.02 0.11 39 1 0.05 -0.05 0.14 0.04 -0.32 -0.02 0.12 0.10 0.10 40 1 0.04 -0.03 0.19 -0.03 -0.24 0.19 0.12 0.08 0.05 41 1 0.15 0.13 0.09 -0.11 0.20 0.03 0.19 0.00 0.05 42 1 0.02 0.07 -0.10 0.01 -0.03 0.04 0.06 0.00 -0.02 43 1 0.23 0.12 -0.00 -0.09 -0.05 0.00 0.03 -0.00 -0.01 40 41 42 A A A Frequencies -- 581.2120 596.6100 630.0291 Red. masses -- 4.2701 4.4086 8.2471 Frc consts -- 0.8499 0.9245 1.9287 IR Inten -- 19.2081 21.0294 356.2041 Atom AN X Y Z X Y Z X Y Z 1 16 -0.04 0.05 0.01 -0.02 -0.03 -0.04 -0.00 -0.13 0.01 2 9 0.00 -0.02 0.02 -0.05 0.04 -0.03 -0.07 -0.15 -0.09 3 9 -0.02 0.04 -0.02 0.03 -0.07 0.05 -0.03 0.05 -0.06 4 8 0.02 0.04 0.02 -0.07 -0.07 -0.01 -0.04 -0.08 -0.02 5 1 0.03 -0.01 -0.05 -0.10 0.13 -0.24 -0.07 0.07 0.06 6 7 -0.00 0.00 0.02 0.02 -0.00 -0.01 0.04 0.00 0.02 7 7 -0.00 0.00 0.01 -0.02 -0.00 -0.01 -0.08 0.01 -0.00 8 7 0.01 -0.00 -0.00 0.00 -0.00 0.00 0.06 -0.00 0.00 9 7 -0.10 -0.09 -0.08 -0.08 0.08 0.03 -0.05 0.09 0.16 10 7 0.08 0.00 -0.03 0.01 0.01 0.05 -0.01 0.01 0.05 11 6 -0.00 0.00 0.02 0.01 -0.00 -0.01 0.02 0.00 0.01 12 6 -0.00 -0.00 0.01 -0.02 0.00 -0.01 -0.08 0.00 0.00 13 6 -0.05 -0.01 -0.04 0.14 0.03 0.04 0.14 0.00 -0.00 14 6 -0.04 0.04 -0.08 0.10 -0.07 0.10 0.08 -0.05 -0.05 15 6 -0.05 -0.04 -0.02 0.04 0.06 0.11 0.01 -0.05 -0.13 16 6 -0.04 -0.04 -0.03 0.00 0.10 0.10 -0.10 -0.12 -0.06 17 6 0.05 0.00 -0.04 0.13 -0.02 -0.11 -0.01 -0.06 -0.07 18 6 0.03 0.02 0.07 -0.10 -0.04 -0.08 0.15 0.03 0.24 19 6 0.05 0.01 0.04 -0.08 -0.02 -0.09 0.16 0.38 0.05 20 6 0.02 -0.03 0.01 -0.01 0.07 -0.04 -0.14 0.04 0.07 21 6 0.04 0.02 -0.06 -0.09 -0.07 0.05 -0.01 0.13 -0.03 22 6 0.24 -0.04 -0.01 0.17 -0.00 0.14 -0.01 0.22 0.09 23 6 0.00 -0.03 0.02 0.03 0.04 -0.02 0.01 -0.06 -0.02 24 6 -0.05 -0.02 -0.01 -0.04 0.03 -0.01 -0.01 -0.05 0.04 25 6 0.16 0.04 0.07 0.06 -0.00 -0.01 0.01 0.02 -0.02 26 6 -0.03 -0.00 0.04 0.02 -0.01 -0.04 0.01 0.03 -0.05 27 6 -0.01 0.00 0.04 -0.00 -0.00 -0.05 0.00 -0.02 -0.04 28 6 0.20 0.04 0.03 0.06 0.02 0.02 0.02 -0.01 0.01 29 6 -0.00 0.03 0.02 0.00 -0.02 -0.02 0.01 -0.04 -0.03 30 6 -0.06 0.01 0.02 0.01 -0.02 -0.02 0.02 0.02 -0.06 31 6 -0.19 -0.08 -0.07 -0.06 0.02 0.02 -0.02 0.03 0.03 32 1 0.00 0.00 0.01 0.01 0.00 -0.01 0.03 -0.00 0.01 33 1 -0.01 0.00 0.02 -0.06 -0.00 -0.02 -0.22 0.01 -0.00 34 1 -0.12 -0.04 -0.01 -0.10 0.10 0.20 -0.18 -0.12 0.00 35 1 -0.03 0.05 0.15 -0.31 -0.12 0.06 0.11 0.05 0.27 36 1 -0.14 0.02 -0.06 -0.44 -0.05 -0.09 0.06 0.16 -0.22 37 1 0.13 -0.07 0.01 0.05 0.07 0.02 0.00 -0.04 0.02 38 1 -0.41 -0.08 -0.03 -0.09 -0.04 -0.06 -0.00 0.03 -0.09 39 1 -0.37 -0.04 -0.01 -0.11 -0.05 -0.09 -0.01 -0.07 -0.09 40 1 -0.33 -0.03 -0.02 -0.11 -0.04 -0.08 -0.03 -0.05 -0.04 41 1 -0.39 -0.07 -0.06 -0.10 -0.04 -0.04 -0.02 0.05 -0.04 42 1 0.03 -0.05 0.03 -0.03 0.10 -0.09 0.01 0.06 -0.09 43 1 -0.15 -0.09 -0.02 0.34 0.19 0.04 0.27 0.12 0.02 43 44 45 A A A Frequencies -- 654.6689 664.7867 673.9327 Red. masses -- 6.9902 6.5246 3.4671 Frc consts -- 1.7651 1.6989 0.9278 IR Inten -- 110.8897 296.1705 12.8960 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 0.05 -0.03 -0.01 -0.07 0.06 -0.01 -0.01 0.01 2 9 -0.03 -0.06 -0.03 0.05 0.09 0.06 -0.01 -0.01 -0.01 3 9 -0.04 0.02 -0.04 0.06 -0.01 0.06 0.00 -0.00 0.00 4 8 0.01 0.05 -0.00 -0.00 -0.08 0.01 -0.01 -0.03 -0.01 5 1 -0.00 0.05 0.22 0.01 -0.11 -0.28 -0.02 0.04 -0.09 6 7 -0.00 -0.00 -0.02 0.04 0.00 0.02 -0.10 0.01 0.02 7 7 0.02 -0.01 -0.01 -0.07 0.01 0.00 0.09 0.00 0.04 8 7 -0.02 0.00 0.00 0.10 -0.00 0.00 -0.17 0.00 -0.04 9 7 0.05 -0.00 0.02 0.03 -0.06 0.03 -0.16 -0.03 -0.04 10 7 0.00 -0.04 0.03 0.01 -0.03 -0.01 -0.00 -0.01 -0.00 11 6 -0.00 -0.00 -0.01 0.01 0.00 0.02 0.00 0.01 0.03 12 6 0.02 -0.00 -0.01 -0.07 0.01 0.01 0.12 -0.01 0.04 13 6 0.02 0.01 0.04 -0.04 -0.02 -0.05 0.00 -0.01 -0.05 14 6 -0.01 0.02 0.05 -0.01 -0.02 -0.10 0.04 -0.02 0.00 15 6 -0.03 -0.02 0.00 0.08 0.02 -0.06 0.02 -0.00 0.00 16 6 -0.00 -0.04 -0.04 -0.02 0.04 0.06 -0.00 0.00 0.01 17 6 -0.03 -0.00 -0.01 0.06 0.01 0.01 0.00 -0.01 -0.01 18 6 0.06 0.03 0.07 -0.10 -0.04 -0.09 0.01 0.00 0.01 19 6 0.03 0.11 0.06 -0.02 -0.18 -0.10 0.00 0.03 -0.00 20 6 0.04 -0.02 -0.03 -0.10 0.04 0.10 -0.01 0.01 -0.00 21 6 -0.03 -0.16 0.09 0.04 0.26 -0.13 0.03 0.06 -0.01 22 6 -0.03 -0.14 0.06 -0.02 0.21 -0.10 0.08 0.03 -0.00 23 6 0.02 0.03 -0.02 0.00 -0.12 0.04 -0.02 -0.03 0.00 24 6 -0.06 0.03 -0.01 -0.03 -0.09 -0.00 0.25 -0.01 0.07 25 6 0.02 -0.07 0.03 0.01 -0.03 0.01 0.00 -0.00 0.00 26 6 0.10 -0.25 -0.17 0.05 -0.10 -0.08 -0.06 -0.04 -0.04 27 6 0.04 0.02 -0.28 0.01 0.01 -0.13 0.05 0.01 -0.02 28 6 0.01 0.07 -0.02 0.01 0.03 -0.00 -0.07 -0.01 -0.02 29 6 -0.08 0.19 0.16 -0.06 0.11 0.12 0.03 0.04 0.04 30 6 -0.03 -0.08 0.29 -0.02 -0.01 0.18 -0.07 -0.01 0.03 31 6 -0.03 0.22 -0.08 -0.01 0.11 -0.07 0.01 0.03 -0.02 32 1 -0.01 0.00 -0.01 0.01 -0.01 0.01 0.06 -0.00 0.03 33 1 0.06 -0.01 -0.02 -0.25 0.03 0.01 0.43 -0.02 0.09 34 1 -0.01 -0.04 -0.03 -0.06 0.04 0.07 0.01 0.00 -0.00 35 1 0.11 0.06 0.05 -0.17 -0.09 -0.07 -0.01 -0.01 0.01 36 1 -0.05 -0.18 0.20 0.23 0.27 -0.26 -0.18 0.08 -0.11 37 1 0.16 -0.00 -0.02 0.03 -0.14 0.02 -0.59 -0.03 -0.16 38 1 0.04 -0.27 -0.10 0.01 -0.11 -0.05 0.09 -0.01 -0.01 39 1 -0.02 0.06 -0.25 -0.03 0.02 -0.13 0.25 0.05 0.02 40 1 -0.11 0.19 0.08 -0.10 0.11 0.10 0.21 0.08 0.09 41 1 -0.05 -0.13 0.24 -0.05 -0.02 0.17 0.05 0.01 0.06 42 1 0.07 -0.00 0.05 -0.10 -0.00 -0.05 -0.02 -0.00 -0.09 43 1 0.01 -0.03 0.01 -0.04 0.04 0.02 0.08 0.01 -0.10 46 47 48 A A A Frequencies -- 675.2521 694.1108 698.1516 Red. masses -- 3.7995 5.7100 3.7738 Frc consts -- 1.0207 1.6209 1.0838 IR Inten -- 8.3307 48.4852 22.6733 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.01 -0.01 -0.01 -0.03 0.04 -0.00 -0.00 0.01 2 9 -0.00 -0.00 -0.00 -0.04 -0.03 -0.05 -0.01 -0.01 -0.01 3 9 -0.01 0.01 0.01 -0.04 -0.01 0.03 -0.00 -0.00 -0.00 4 8 0.01 -0.00 0.00 -0.03 -0.07 -0.02 -0.00 -0.01 -0.01 5 1 0.01 -0.05 0.01 -0.05 0.05 0.05 -0.01 0.01 -0.01 6 7 0.13 -0.01 -0.01 -0.05 0.01 0.03 0.24 -0.01 0.04 7 7 -0.12 0.00 -0.03 -0.02 0.01 0.03 0.25 -0.00 0.03 8 7 0.23 -0.01 0.04 -0.02 -0.00 -0.02 -0.12 0.00 -0.02 9 7 -0.13 -0.01 -0.04 0.08 -0.04 -0.01 0.01 -0.01 -0.01 10 7 -0.00 -0.00 0.00 0.01 -0.01 -0.02 0.00 -0.00 -0.00 11 6 -0.01 -0.00 -0.02 0.04 0.01 0.03 -0.27 0.01 -0.02 12 6 -0.17 0.01 -0.04 0.02 -0.01 0.03 -0.09 0.01 0.01 13 6 -0.02 0.00 0.03 0.10 -0.01 -0.07 0.01 -0.01 -0.02 14 6 -0.04 0.01 -0.01 0.08 -0.04 0.01 0.02 -0.01 0.01 15 6 -0.09 0.01 0.06 -0.25 0.01 0.29 -0.00 -0.00 0.02 16 6 0.03 -0.01 -0.02 0.09 0.03 -0.03 0.01 0.01 0.00 17 6 -0.02 -0.00 0.02 -0.09 -0.01 0.05 -0.01 -0.00 0.00 18 6 0.02 -0.00 -0.01 0.08 0.02 -0.05 0.00 0.00 -0.00 19 6 -0.03 0.01 0.03 -0.10 0.08 0.08 -0.00 0.01 0.00 20 6 0.08 -0.01 -0.07 0.24 -0.04 -0.22 0.00 -0.00 -0.01 21 6 0.03 -0.02 0.03 -0.01 0.15 -0.08 -0.00 0.03 -0.01 22 6 0.06 -0.03 0.02 -0.02 0.10 -0.08 -0.00 0.01 -0.02 23 6 -0.02 0.01 -0.01 0.01 -0.05 0.01 0.00 -0.01 0.00 24 6 0.20 0.01 0.05 -0.08 -0.04 -0.04 -0.01 -0.00 -0.01 25 6 0.00 -0.00 0.00 -0.01 -0.01 -0.01 -0.00 -0.00 -0.00 26 6 -0.06 -0.02 -0.02 0.03 0.01 0.02 0.00 0.00 0.00 27 6 0.04 0.01 -0.01 -0.02 0.00 0.01 -0.00 0.00 0.00 28 6 -0.06 -0.01 -0.01 0.03 0.01 0.01 0.00 0.00 0.00 29 6 0.03 0.02 0.02 -0.03 0.01 0.02 -0.00 0.00 0.00 30 6 -0.05 -0.01 0.00 0.02 0.00 0.03 0.00 -0.00 0.01 31 6 0.01 0.01 -0.00 0.00 -0.00 -0.02 0.00 -0.00 -0.00 32 1 -0.10 0.00 -0.03 0.12 -0.00 0.04 -0.83 0.03 -0.07 33 1 -0.61 0.03 -0.09 0.09 -0.00 0.06 -0.27 0.03 0.01 34 1 0.10 -0.01 -0.06 0.53 0.02 -0.27 0.03 0.01 -0.01 35 1 0.04 -0.01 -0.03 -0.00 0.02 0.02 -0.00 0.00 0.00 36 1 -0.12 -0.02 0.02 -0.09 0.17 -0.23 -0.02 0.03 -0.03 37 1 -0.45 0.01 -0.13 0.16 -0.06 0.04 0.02 -0.01 0.00 38 1 0.07 0.01 -0.00 -0.03 -0.00 0.02 -0.00 0.00 0.01 39 1 0.20 0.04 0.03 -0.10 -0.00 -0.01 -0.01 0.00 0.00 40 1 0.18 0.05 0.05 -0.10 -0.01 0.01 -0.01 -0.00 0.00 41 1 0.04 0.01 0.02 -0.02 0.01 0.03 -0.00 0.00 0.01 42 1 -0.01 -0.01 0.09 0.06 0.01 -0.12 0.01 -0.01 -0.05 43 1 -0.11 -0.01 0.11 0.18 0.05 -0.08 0.04 -0.00 -0.04 49 50 51 A A A Frequencies -- 730.0601 739.9487 783.2887 Red. masses -- 6.9039 2.6221 5.8619 Frc consts -- 2.1680 0.8459 2.1190 IR Inten -- 152.7910 9.7010 14.6005 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.03 0.04 0.00 -0.01 0.00 0.00 0.00 -0.01 2 9 -0.06 -0.05 -0.08 0.00 0.00 0.01 -0.07 -0.04 -0.10 3 9 -0.04 -0.04 -0.04 0.00 0.00 0.00 -0.14 -0.12 -0.13 4 8 -0.02 -0.13 -0.09 -0.00 0.01 0.01 0.02 0.01 0.00 5 1 -0.02 -0.16 -0.04 -0.00 0.01 -0.00 0.04 -0.08 -0.04 6 7 -0.00 -0.03 -0.11 -0.00 0.00 0.01 -0.01 0.02 0.08 7 7 0.00 -0.03 -0.09 0.00 0.00 0.01 -0.03 0.04 0.03 8 7 -0.01 0.02 0.08 -0.00 -0.00 -0.01 0.09 -0.02 -0.06 9 7 0.06 -0.15 -0.18 0.01 0.01 0.02 0.03 -0.03 0.01 10 7 0.01 -0.01 -0.04 -0.02 -0.00 -0.00 -0.02 0.02 0.04 11 6 0.02 -0.03 -0.10 -0.00 0.00 0.01 0.00 0.02 0.06 12 6 0.02 0.04 -0.08 -0.00 -0.00 0.01 -0.00 -0.03 0.05 13 6 -0.04 0.02 0.30 0.01 -0.00 -0.02 -0.14 -0.07 -0.23 14 6 -0.03 -0.03 0.22 0.00 0.00 -0.01 -0.01 0.02 -0.03 15 6 0.14 -0.01 0.03 -0.01 -0.00 0.00 0.20 0.08 0.08 16 6 0.03 0.06 0.05 -0.00 -0.00 -0.00 0.11 0.25 0.13 17 6 -0.02 -0.01 -0.02 0.00 0.00 0.00 -0.02 -0.02 -0.01 18 6 0.02 0.02 0.04 -0.00 -0.00 -0.01 0.07 -0.02 0.10 19 6 0.03 0.10 0.00 -0.00 -0.01 -0.00 0.06 -0.04 0.07 20 6 -0.05 -0.00 0.02 0.01 -0.00 -0.00 0.00 -0.03 0.04 21 6 -0.01 0.30 0.12 -0.01 -0.01 -0.02 0.02 0.03 0.03 22 6 0.04 -0.08 -0.14 0.02 0.01 0.02 -0.03 -0.03 -0.02 23 6 -0.01 0.03 0.00 -0.10 -0.01 -0.02 0.04 0.03 0.02 24 6 -0.01 0.03 -0.08 -0.04 -0.01 -0.00 -0.06 0.02 0.03 25 6 0.04 -0.01 -0.01 0.19 0.04 0.04 0.01 0.02 0.05 26 6 -0.03 0.02 0.04 -0.09 -0.01 -0.02 0.01 -0.07 -0.00 27 6 0.01 0.03 0.05 0.11 0.02 0.01 0.02 -0.05 0.00 28 6 -0.04 0.00 0.00 -0.20 -0.04 -0.04 -0.02 -0.01 -0.03 29 6 0.01 0.00 0.04 0.11 0.02 0.02 0.02 0.04 -0.04 30 6 -0.03 -0.04 0.04 -0.10 -0.02 -0.03 -0.00 0.04 -0.05 31 6 0.02 -0.02 -0.03 0.06 0.01 0.01 -0.00 0.01 0.04 32 1 0.01 -0.01 -0.09 -0.00 0.00 0.01 0.02 -0.02 0.04 33 1 0.04 -0.00 -0.16 0.00 -0.00 0.01 -0.19 0.03 0.11 34 1 -0.05 0.06 0.13 0.01 -0.00 -0.02 0.09 0.25 0.39 35 1 0.05 0.04 0.03 -0.01 -0.00 0.00 0.16 0.12 0.11 36 1 0.03 0.28 0.21 0.05 -0.01 -0.01 -0.28 0.03 0.04 37 1 0.14 0.03 0.04 0.70 -0.03 0.18 -0.16 0.02 -0.05 38 1 -0.08 -0.00 0.09 -0.33 -0.06 -0.07 -0.04 -0.08 -0.08 39 1 0.03 0.05 0.07 0.22 0.03 0.03 -0.01 -0.03 0.03 40 1 0.06 0.01 0.03 0.25 0.04 0.06 -0.02 0.03 -0.01 41 1 -0.06 -0.02 0.05 -0.29 -0.05 -0.06 -0.05 -0.03 -0.12 42 1 -0.20 0.08 0.24 0.02 -0.00 -0.02 -0.15 -0.08 -0.22 43 1 0.10 0.14 0.31 0.01 -0.01 -0.02 -0.13 -0.02 -0.19 52 53 54 A A A Frequencies -- 785.6060 788.3794 800.6421 Red. masses -- 5.3608 2.0963 3.5215 Frc consts -- 1.9494 0.7677 1.3300 IR Inten -- 17.9255 48.4216 26.0837 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.00 0.04 0.01 -0.00 -0.01 -0.00 -0.02 0.00 2 9 -0.03 -0.02 -0.04 -0.00 -0.00 -0.00 -0.01 -0.00 -0.01 3 9 -0.07 -0.06 -0.06 -0.00 -0.00 0.00 -0.05 -0.04 -0.04 4 8 0.01 0.07 0.02 -0.00 -0.01 -0.00 0.01 0.07 0.04 5 1 0.03 0.02 -0.02 -0.00 -0.01 -0.02 0.01 0.06 0.04 6 7 0.00 -0.00 -0.01 -0.00 0.00 0.01 0.01 -0.02 -0.08 7 7 0.00 -0.01 -0.01 -0.00 0.00 0.00 0.02 -0.04 -0.04 8 7 0.00 0.00 0.01 0.00 -0.00 -0.00 -0.06 0.02 0.07 9 7 -0.05 0.12 0.03 -0.03 -0.04 -0.02 -0.03 0.02 0.03 10 7 0.04 -0.05 -0.13 -0.00 0.02 0.04 -0.02 0.02 0.05 11 6 -0.00 -0.00 -0.01 0.00 0.00 0.00 -0.00 -0.03 -0.06 12 6 0.00 0.00 -0.01 0.00 -0.00 0.00 -0.00 0.03 -0.05 13 6 -0.05 0.01 0.03 0.00 -0.01 -0.02 -0.02 0.05 0.22 14 6 -0.01 -0.01 -0.03 0.00 0.00 0.00 0.00 -0.02 -0.08 15 6 0.06 0.05 0.04 0.01 -0.00 0.00 0.01 0.05 0.03 16 6 0.04 0.11 0.06 0.00 0.00 0.00 -0.00 0.09 0.06 17 6 -0.01 -0.01 -0.00 -0.00 0.00 0.00 -0.01 -0.01 0.00 18 6 0.04 -0.01 0.04 0.00 -0.00 -0.00 0.06 -0.01 -0.00 19 6 0.03 -0.03 0.04 -0.00 -0.00 -0.00 0.01 -0.05 0.03 20 6 0.01 -0.01 0.01 -0.00 -0.00 0.00 0.03 -0.01 0.00 21 6 -0.01 -0.12 -0.06 -0.01 0.03 -0.00 -0.01 -0.10 -0.17 22 6 0.02 0.07 0.05 0.03 -0.01 -0.01 0.04 0.10 -0.01 23 6 -0.10 -0.11 -0.06 -0.17 0.03 -0.03 0.02 -0.04 0.01 24 6 0.13 -0.06 -0.08 0.13 0.02 0.07 -0.01 -0.03 0.04 25 6 -0.02 -0.06 -0.15 -0.10 -0.00 0.02 -0.00 0.02 0.06 26 6 -0.02 0.22 -0.00 0.03 -0.06 -0.00 0.01 -0.09 0.00 27 6 -0.06 0.16 -0.01 -0.03 -0.06 -0.01 0.02 -0.08 0.01 28 6 0.03 0.04 0.09 0.09 0.01 -0.01 0.00 -0.02 -0.04 29 6 -0.03 -0.12 0.11 -0.05 0.03 -0.04 0.00 0.07 -0.04 30 6 0.00 -0.13 0.15 0.01 0.05 -0.04 -0.00 0.08 -0.06 31 6 0.01 -0.04 -0.10 -0.04 0.01 0.02 -0.01 0.02 0.04 32 1 -0.00 0.00 -0.01 0.00 -0.00 0.00 -0.02 0.01 -0.04 33 1 0.01 -0.00 -0.02 -0.01 0.00 0.01 0.18 -0.02 -0.11 34 1 0.12 0.11 0.12 0.01 0.00 -0.00 0.36 0.08 -0.07 35 1 0.05 0.06 0.08 -0.01 0.00 0.01 -0.11 0.05 0.20 36 1 0.15 -0.12 -0.08 0.04 0.03 0.03 0.49 -0.10 -0.23 37 1 0.48 -0.08 0.15 0.83 0.01 0.22 -0.16 -0.07 -0.08 38 1 0.05 0.22 0.22 0.25 -0.01 -0.01 0.02 -0.08 -0.10 39 1 0.01 0.07 -0.09 0.03 -0.02 0.02 0.00 -0.03 0.04 40 1 0.04 -0.10 0.02 0.05 0.05 0.02 -0.03 0.06 0.03 41 1 0.07 0.09 0.33 0.29 0.03 -0.04 -0.01 -0.00 -0.13 42 1 -0.04 -0.01 0.06 -0.00 -0.00 -0.02 -0.03 0.05 0.27 43 1 -0.10 -0.02 0.04 0.01 0.01 -0.01 -0.10 0.01 0.24 55 56 57 A A A Frequencies -- 843.6029 849.0607 853.3542 Red. masses -- 1.4794 1.3715 1.5663 Frc consts -- 0.6203 0.5825 0.6720 IR Inten -- 101.5869 11.6388 40.4170 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 -0.00 0.00 0.00 2 9 0.00 -0.00 0.01 0.00 0.00 -0.00 -0.02 -0.00 0.01 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 -0.00 0.00 0.00 0.00 -0.00 5 1 -0.00 -0.01 0.04 0.00 -0.01 -0.00 -0.00 0.02 0.05 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 0.00 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 0.01 -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 -0.02 -0.03 0.01 0.00 -0.00 -0.01 -0.00 0.00 14 6 0.01 0.01 0.01 -0.00 0.00 0.00 0.01 -0.00 -0.00 15 6 0.03 0.00 -0.05 -0.01 0.00 0.00 0.01 -0.00 -0.02 16 6 -0.10 -0.02 0.06 0.02 0.00 -0.01 -0.10 -0.00 0.07 17 6 -0.01 -0.00 0.00 -0.01 -0.00 0.00 0.10 0.01 -0.07 18 6 0.09 0.02 -0.07 0.00 -0.00 0.00 -0.10 0.01 0.08 19 6 -0.01 -0.01 0.00 -0.00 -0.00 0.00 0.02 0.01 -0.01 20 6 -0.01 0.02 0.01 0.00 0.00 0.00 0.02 -0.02 -0.01 21 6 -0.02 0.02 0.04 -0.01 0.00 -0.01 0.03 -0.00 0.01 22 6 0.00 -0.03 0.02 0.00 0.00 0.00 -0.02 0.00 -0.01 23 6 -0.00 0.03 0.02 0.01 -0.00 0.01 0.00 -0.00 -0.01 24 6 -0.01 0.01 0.01 -0.04 -0.00 -0.01 -0.00 0.00 -0.00 25 6 0.01 0.00 -0.00 0.07 0.01 0.01 0.00 0.00 0.00 26 6 -0.01 0.02 -0.01 -0.11 -0.02 -0.02 -0.01 -0.00 -0.00 27 6 -0.01 0.02 -0.01 -0.09 -0.01 -0.02 -0.01 -0.00 0.00 28 6 0.00 0.00 0.01 0.04 0.01 0.01 0.00 0.00 0.00 29 6 0.01 -0.02 0.00 0.03 0.00 0.01 0.00 0.00 0.00 30 6 0.00 -0.02 0.01 0.03 0.00 0.01 0.00 0.00 -0.00 31 6 -0.00 -0.00 -0.01 -0.02 -0.01 -0.00 -0.00 -0.00 0.00 32 1 -0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 -0.00 33 1 -0.09 0.01 0.02 0.01 -0.00 0.00 0.06 -0.00 -0.00 34 1 0.60 -0.02 -0.36 -0.09 0.00 0.06 0.59 -0.00 -0.34 35 1 -0.47 0.02 0.46 0.01 -0.00 -0.01 0.47 0.02 -0.45 36 1 0.04 0.01 0.11 0.06 -0.00 0.00 -0.20 0.01 -0.04 37 1 -0.02 0.04 0.04 0.01 0.01 0.03 0.03 -0.01 -0.01 38 1 0.05 0.03 0.02 0.64 0.14 0.13 0.06 0.01 0.01 39 1 0.05 0.01 -0.01 0.60 0.12 0.13 0.06 0.01 0.02 40 1 -0.00 -0.02 -0.02 -0.22 -0.04 -0.05 -0.03 -0.00 -0.00 41 1 -0.02 -0.01 0.01 -0.23 -0.04 -0.04 -0.03 -0.00 -0.01 42 1 -0.03 -0.01 -0.05 0.02 0.00 -0.00 -0.02 -0.00 0.02 43 1 0.02 0.02 -0.02 0.01 -0.00 -0.00 -0.02 -0.01 0.01 58 59 60 A A A Frequencies -- 859.8720 869.1979 873.0636 Red. masses -- 1.4594 1.9397 1.5864 Frc consts -- 0.6357 0.8634 0.7124 IR Inten -- 13.5504 134.2839 18.9073 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 0.01 0.00 -0.02 -0.00 -0.00 -0.00 2 9 0.00 0.00 0.00 0.01 0.01 0.02 -0.00 -0.00 -0.00 3 9 -0.00 -0.00 -0.00 -0.03 -0.02 -0.02 0.00 0.00 0.00 4 8 -0.00 -0.01 -0.00 -0.02 -0.06 -0.00 0.00 0.01 0.00 5 1 -0.00 -0.02 0.00 -0.00 -0.16 0.04 0.00 0.02 -0.01 6 7 0.04 -0.00 0.01 0.00 0.01 0.02 -0.00 -0.00 -0.00 7 7 0.01 0.00 -0.00 -0.00 0.00 0.01 0.00 -0.00 -0.00 8 7 0.05 -0.00 0.00 -0.00 -0.01 -0.02 -0.00 0.00 0.00 9 7 0.00 -0.00 0.00 -0.02 -0.03 -0.01 0.02 0.01 0.01 10 7 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 0.00 0.00 11 6 -0.01 0.00 0.00 0.00 0.01 0.01 0.00 -0.00 -0.00 12 6 -0.18 0.00 -0.01 -0.00 -0.02 0.01 0.00 0.00 -0.00 13 6 0.00 0.00 -0.02 0.12 0.04 -0.04 -0.02 -0.01 0.01 14 6 -0.01 0.00 -0.01 -0.07 0.03 0.02 0.01 -0.01 -0.00 15 6 0.00 0.00 -0.01 -0.04 0.05 -0.04 0.00 -0.01 0.01 16 6 0.00 0.00 -0.00 -0.01 0.04 -0.01 0.00 -0.00 0.00 17 6 -0.01 -0.00 0.00 0.01 -0.00 -0.02 -0.00 0.00 0.00 18 6 0.01 -0.00 -0.01 -0.01 -0.03 0.06 0.00 0.00 -0.01 19 6 -0.00 -0.00 0.00 0.01 -0.05 0.02 -0.00 0.01 -0.00 20 6 -0.00 0.00 0.00 0.03 0.01 0.00 -0.00 -0.00 -0.00 21 6 0.01 0.01 0.01 -0.14 0.03 -0.02 0.02 -0.01 0.00 22 6 -0.01 -0.01 0.00 0.05 -0.02 0.02 -0.01 0.01 -0.00 23 6 -0.00 0.01 0.01 0.01 0.04 0.04 0.02 -0.01 0.01 24 6 -0.00 0.00 0.00 -0.01 0.01 0.02 -0.07 -0.00 -0.02 25 6 -0.00 0.00 0.00 0.01 0.00 0.01 0.11 0.02 0.02 26 6 -0.00 0.00 -0.00 -0.00 0.02 -0.01 -0.03 -0.00 -0.01 27 6 0.00 0.01 -0.00 0.01 0.02 -0.02 -0.02 -0.00 -0.00 28 6 0.00 0.00 0.00 0.01 0.00 0.01 0.08 0.01 0.02 29 6 0.00 -0.01 0.00 -0.02 -0.03 -0.00 -0.11 -0.02 -0.02 30 6 -0.00 -0.01 0.00 -0.02 -0.03 0.00 -0.10 -0.02 -0.02 31 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.03 -0.01 -0.01 32 1 0.10 -0.01 0.01 0.01 0.00 0.01 -0.00 -0.00 -0.00 33 1 0.96 -0.08 0.06 0.01 -0.02 0.02 -0.01 0.00 -0.00 34 1 0.00 0.00 0.01 0.08 0.04 0.02 -0.01 -0.00 -0.00 35 1 -0.06 -0.00 0.06 0.23 0.01 -0.14 -0.02 -0.00 0.01 36 1 -0.07 0.01 0.02 0.78 -0.00 0.24 -0.13 0.00 -0.05 37 1 0.01 0.01 0.02 -0.14 0.06 0.03 -0.06 -0.01 -0.01 38 1 -0.00 0.00 0.00 -0.03 0.01 0.00 0.11 0.03 0.02 39 1 -0.00 0.00 -0.01 -0.03 -0.00 -0.04 0.12 0.02 0.03 40 1 0.01 -0.00 -0.00 0.15 0.01 0.01 0.71 0.13 0.15 41 1 0.01 -0.00 0.01 0.12 0.00 0.04 0.57 0.10 0.12 42 1 0.01 -0.00 -0.01 0.23 0.02 -0.08 -0.03 -0.00 0.02 43 1 -0.02 -0.00 0.00 0.09 -0.03 -0.09 -0.01 0.00 0.02 61 62 63 A A A Frequencies -- 891.2715 903.6325 908.3118 Red. masses -- 3.4049 1.4040 5.3816 Frc consts -- 1.5936 0.6754 2.6160 IR Inten -- 221.4077 6.4804 31.5641 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.00 0.03 -0.00 0.00 0.00 0.03 -0.01 -0.12 2 9 -0.04 -0.03 -0.05 0.00 0.00 0.00 -0.01 -0.01 -0.02 3 9 0.05 0.04 0.04 -0.00 -0.00 -0.00 0.01 0.01 0.02 4 8 0.04 0.14 -0.02 -0.00 -0.01 0.00 0.02 0.09 0.01 5 1 0.05 0.06 0.01 -0.00 0.00 -0.00 0.02 0.14 -0.02 6 7 0.01 -0.00 0.03 0.04 -0.01 -0.00 0.00 -0.01 -0.02 7 7 -0.00 0.05 -0.01 0.03 -0.00 0.00 0.01 0.01 -0.01 8 7 0.05 -0.01 -0.02 0.01 0.00 0.00 -0.01 0.00 0.02 9 7 -0.01 0.01 -0.02 0.00 0.00 -0.00 -0.01 -0.17 0.05 10 7 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.01 -0.02 11 6 -0.01 0.01 0.01 -0.18 0.01 -0.01 -0.01 -0.01 -0.01 12 6 -0.03 -0.00 0.01 0.02 -0.00 -0.00 0.01 0.03 -0.01 13 6 -0.09 -0.12 -0.07 0.00 0.01 0.00 -0.09 -0.07 0.05 14 6 0.02 -0.07 0.10 0.00 0.00 -0.00 0.08 -0.07 -0.05 15 6 0.09 -0.11 0.09 -0.00 0.00 -0.00 0.01 -0.03 0.06 16 6 0.02 -0.08 0.06 -0.00 0.00 -0.00 0.04 -0.02 0.01 17 6 0.02 0.01 0.01 -0.00 -0.00 -0.00 0.01 -0.00 0.01 18 6 -0.07 0.09 -0.07 0.00 -0.00 0.00 -0.04 0.03 -0.00 19 6 -0.01 0.10 -0.04 0.00 -0.00 0.00 -0.00 0.04 -0.01 20 6 -0.03 -0.06 -0.02 0.00 0.00 0.00 0.00 -0.02 -0.01 21 6 -0.15 -0.02 -0.04 0.00 -0.00 0.00 0.02 0.02 -0.11 22 6 0.06 0.01 0.01 -0.00 0.00 -0.00 0.00 0.01 -0.02 23 6 0.03 -0.02 -0.07 -0.00 -0.00 0.00 -0.07 0.17 0.25 24 6 0.01 -0.01 -0.04 0.00 -0.00 -0.00 -0.06 0.06 0.22 25 6 0.01 -0.00 -0.01 0.00 -0.00 -0.00 -0.03 0.03 0.08 26 6 -0.00 -0.02 0.01 0.00 -0.00 0.00 -0.00 0.09 -0.05 27 6 -0.00 -0.02 0.03 -0.00 -0.00 0.00 0.02 0.12 -0.14 28 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.01 0.03 29 6 -0.01 0.03 0.00 -0.00 0.00 0.00 0.04 -0.18 -0.01 30 6 -0.01 0.02 -0.01 -0.00 0.00 -0.00 0.02 -0.11 0.03 31 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.01 -0.00 -0.01 32 1 0.08 -0.05 -0.01 0.97 -0.05 0.09 0.03 -0.02 -0.01 33 1 0.08 0.01 0.06 -0.12 0.01 -0.01 -0.02 0.03 -0.01 34 1 0.02 -0.08 -0.08 0.00 0.00 -0.00 -0.11 -0.02 0.05 35 1 -0.06 0.02 -0.14 -0.00 -0.00 0.01 0.12 0.00 -0.17 36 1 0.74 -0.04 0.08 -0.02 0.00 -0.00 0.07 0.04 -0.27 37 1 -0.06 -0.05 -0.14 0.00 -0.00 0.00 -0.09 0.26 0.38 38 1 0.01 -0.02 0.00 0.00 -0.00 -0.00 -0.04 0.08 -0.00 39 1 0.00 0.00 0.05 -0.00 -0.00 0.00 -0.02 0.00 -0.24 40 1 0.01 0.03 0.03 -0.00 0.00 0.00 0.03 -0.17 -0.16 41 1 0.01 0.03 -0.00 0.00 0.00 -0.00 -0.00 -0.12 0.03 42 1 -0.31 -0.04 -0.17 0.02 0.00 0.01 -0.31 -0.01 0.02 43 1 0.10 0.08 -0.03 -0.01 -0.01 -0.00 0.01 0.08 0.13 64 65 66 A A A Frequencies -- 939.7796 949.7281 977.5605 Red. masses -- 3.7170 4.2848 6.7488 Frc consts -- 1.9342 2.2771 3.7998 IR Inten -- 421.4732 43.3143 12.7478 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.01 0.05 0.02 0.02 -0.09 -0.00 -0.00 0.00 2 9 -0.04 -0.03 -0.05 -0.04 -0.03 -0.05 0.00 0.00 0.00 3 9 0.03 0.03 0.03 0.02 0.02 0.02 0.00 -0.00 -0.00 4 8 -0.03 -0.09 0.01 -0.03 -0.07 -0.00 0.00 0.02 0.00 5 1 -0.05 0.01 0.09 -0.04 0.00 0.00 0.01 -0.02 -0.01 6 7 -0.00 0.01 -0.01 0.00 0.02 0.00 -0.01 0.36 0.30 7 7 -0.00 -0.06 0.02 -0.00 -0.05 0.01 0.01 -0.16 -0.19 8 7 -0.01 0.02 0.00 0.01 0.01 -0.00 -0.01 -0.14 0.02 9 7 -0.02 -0.10 0.06 0.01 0.15 -0.06 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 0.01 0.00 0.00 0.01 -0.00 0.03 0.14 -0.30 12 6 0.01 -0.03 -0.01 -0.00 -0.03 -0.00 -0.01 -0.14 0.16 13 6 0.01 0.19 -0.03 -0.02 0.14 -0.04 0.00 -0.03 0.05 14 6 -0.04 0.08 -0.12 -0.01 0.05 -0.02 -0.01 -0.01 0.00 15 6 0.10 -0.10 0.09 0.08 -0.07 0.06 -0.00 0.00 -0.00 16 6 0.05 -0.02 0.09 0.05 -0.07 0.08 -0.00 0.00 -0.00 17 6 0.03 0.01 0.03 0.03 0.01 0.03 -0.00 -0.00 -0.00 18 6 -0.04 0.07 -0.07 -0.05 0.10 -0.05 0.00 -0.00 0.00 19 6 0.00 0.05 -0.02 0.00 0.06 -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 0.01 -0.02 -0.01 -0.00 0.00 -0.00 0.02 -0.01 -0.01 22 6 -0.01 -0.00 -0.01 0.00 -0.01 -0.00 -0.00 0.01 -0.00 23 6 0.05 0.12 -0.18 -0.08 -0.18 0.31 -0.00 0.01 -0.00 24 6 -0.02 0.03 0.08 0.03 -0.02 -0.08 -0.00 -0.00 0.01 25 6 -0.01 0.01 0.04 0.00 -0.01 -0.04 -0.00 0.00 0.00 26 6 0.00 0.03 -0.01 -0.01 -0.03 0.01 0.01 0.00 0.00 27 6 -0.01 0.04 -0.05 0.02 -0.04 0.04 -0.01 -0.00 -0.01 28 6 0.00 0.00 0.01 -0.00 -0.00 -0.01 0.00 0.00 0.00 29 6 0.01 -0.06 -0.00 -0.01 0.05 0.00 0.00 -0.00 -0.00 30 6 0.00 -0.02 0.01 0.00 0.02 -0.01 0.00 -0.00 0.00 31 6 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.00 -0.00 -0.00 32 1 -0.01 0.07 0.04 -0.02 0.05 0.02 0.09 -0.11 -0.45 33 1 -0.02 -0.06 -0.06 -0.01 -0.06 -0.05 -0.04 -0.41 -0.33 34 1 0.05 -0.02 0.07 0.04 -0.07 0.08 -0.01 0.00 -0.00 35 1 -0.15 0.02 -0.02 -0.06 0.08 -0.06 -0.00 -0.01 -0.00 36 1 0.06 -0.02 0.01 0.05 -0.00 0.06 -0.05 -0.00 -0.05 37 1 0.07 0.01 -0.34 -0.13 -0.01 0.55 0.00 0.00 -0.01 38 1 -0.01 0.04 -0.04 0.04 -0.03 0.07 -0.07 -0.01 -0.01 39 1 0.08 0.03 -0.06 -0.14 -0.04 0.04 0.08 0.02 0.01 40 1 0.04 -0.05 -0.04 -0.04 0.05 0.02 0.00 -0.00 -0.00 41 1 -0.00 -0.02 0.02 0.00 0.02 -0.01 -0.00 -0.00 -0.00 42 1 0.47 0.00 0.27 0.34 -0.01 0.21 -0.02 -0.01 -0.02 43 1 -0.42 -0.28 -0.15 -0.33 -0.22 -0.15 -0.01 0.01 0.12 67 68 69 A A A Frequencies -- 978.2925 1001.4856 1003.5959 Red. masses -- 1.3466 1.3387 2.9748 Frc consts -- 0.7593 0.7911 1.7653 IR Inten -- 2.6380 1.0546 143.4509 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 0.01 2 9 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.02 0.02 0.03 3 9 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.01 -0.01 4 8 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.04 -0.01 5 1 -0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.10 0.57 0.01 6 7 0.00 -0.01 -0.01 0.00 0.00 -0.00 0.00 0.01 0.00 7 7 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.08 0.02 8 7 0.00 0.00 -0.00 0.00 0.00 -0.00 0.04 0.03 -0.00 9 7 -0.00 0.01 -0.00 0.00 -0.00 0.00 0.01 -0.02 -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 0.01 -0.00 0.00 0.00 0.00 0.01 -0.00 12 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.02 -0.01 13 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.18 0.11 -0.06 14 6 0.00 0.00 0.00 0.01 -0.00 0.01 0.23 -0.07 0.17 15 6 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.04 0.04 -0.05 16 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.04 0.01 -0.06 17 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.03 -0.00 -0.03 18 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.03 -0.05 0.04 19 6 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.01 0.00 20 6 0.00 0.00 0.00 0.00 0.00 -0.00 0.01 0.05 -0.00 21 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.06 0.00 -0.02 22 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 0.01 0.02 23 6 -0.01 -0.01 0.02 0.00 -0.00 -0.00 0.00 0.02 -0.02 24 6 0.01 0.00 0.00 -0.01 -0.00 -0.00 -0.00 -0.01 -0.00 25 6 -0.02 -0.00 -0.00 0.02 0.01 0.01 0.00 -0.00 -0.01 26 6 0.11 0.02 0.02 0.01 0.01 0.00 -0.00 0.00 0.00 27 6 -0.12 -0.03 -0.03 -0.01 -0.00 -0.00 0.00 -0.00 0.01 28 6 0.02 0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 29 6 -0.00 0.00 0.00 0.11 0.02 0.02 -0.01 0.01 0.00 30 6 0.00 0.00 -0.00 -0.12 -0.03 -0.02 0.01 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 0.01 -0.00 0.00 0.00 -0.03 0.08 0.04 33 1 0.00 0.01 0.01 0.00 -0.00 -0.00 0.01 -0.05 -0.05 34 1 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.10 0.01 -0.13 35 1 0.00 0.01 -0.00 0.00 0.00 0.00 0.08 -0.04 0.01 36 1 0.01 0.00 0.00 0.00 -0.00 -0.01 0.16 0.01 -0.12 37 1 -0.03 -0.01 0.02 -0.01 -0.00 -0.01 0.00 0.02 -0.02 38 1 -0.63 -0.14 -0.11 -0.03 -0.00 -0.01 0.01 0.00 -0.00 39 1 0.71 0.14 0.14 0.03 -0.00 0.00 -0.01 -0.01 0.00 40 1 0.04 0.01 0.01 -0.62 -0.12 -0.13 0.04 0.02 0.01 41 1 -0.04 -0.01 -0.01 0.72 0.11 0.14 -0.05 -0.01 -0.01 42 1 0.00 -0.00 0.00 0.01 -0.00 0.01 0.14 -0.07 0.34 43 1 -0.01 -0.00 -0.01 -0.01 -0.01 -0.01 -0.34 -0.24 -0.29 70 71 72 A A A Frequencies -- 1033.7204 1038.1723 1040.9276 Red. masses -- 3.5833 2.9223 3.1210 Frc consts -- 2.2560 1.8557 1.9924 IR Inten -- 609.6764 5.0034 46.0413 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.01 -0.01 0.00 -0.00 -0.01 0.00 -0.00 -0.01 2 9 0.03 0.03 0.04 0.00 0.00 0.00 0.00 0.00 0.00 3 9 0.05 0.04 0.04 0.01 0.01 0.01 0.01 0.01 0.00 4 8 0.01 0.00 0.00 0.00 0.01 0.00 -0.01 0.13 -0.01 5 1 -0.01 0.06 0.16 0.00 -0.01 0.02 0.09 -0.40 -0.03 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 -0.01 -0.07 0.03 8 7 -0.01 0.00 0.00 -0.00 0.00 0.00 0.02 0.03 -0.01 9 7 -0.00 0.04 0.01 -0.00 -0.03 0.02 0.01 -0.07 -0.04 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 -0.00 -0.00 -0.00 0.01 0.01 12 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.00 13 6 -0.01 0.00 0.01 0.01 0.00 0.00 0.09 0.09 -0.06 14 6 0.01 0.01 -0.10 -0.01 -0.00 -0.02 -0.20 -0.15 0.20 15 6 0.06 -0.16 0.09 0.01 -0.02 0.01 0.03 -0.03 -0.02 16 6 -0.07 0.25 -0.08 -0.01 0.03 -0.01 -0.02 0.05 0.00 17 6 -0.05 0.00 -0.04 -0.01 0.00 -0.00 -0.01 0.01 -0.01 18 6 0.04 -0.22 0.05 0.00 -0.03 0.01 0.02 -0.04 0.01 19 6 -0.02 0.10 -0.04 -0.00 0.02 -0.01 -0.00 0.03 -0.01 20 6 -0.05 -0.11 -0.03 -0.01 -0.02 -0.00 -0.03 -0.02 -0.01 21 6 -0.02 0.03 0.04 0.00 0.00 0.00 0.06 -0.05 -0.02 22 6 0.00 -0.05 -0.00 -0.00 0.00 0.01 -0.01 0.08 -0.01 23 6 -0.01 -0.05 0.03 -0.00 0.04 0.01 -0.01 0.03 0.02 24 6 0.00 0.02 -0.01 -0.00 0.00 0.00 0.00 -0.01 -0.01 25 6 -0.00 0.00 0.00 0.01 -0.01 -0.03 0.00 -0.00 -0.01 26 6 0.01 -0.03 0.01 -0.02 0.19 -0.05 0.00 -0.01 0.01 27 6 -0.00 0.03 -0.01 0.01 -0.18 0.10 -0.00 0.01 -0.00 28 6 -0.00 0.00 0.00 0.01 -0.01 -0.04 -0.00 0.00 0.00 29 6 0.01 -0.03 0.01 -0.03 0.19 -0.05 -0.00 -0.00 0.01 30 6 -0.00 0.02 -0.01 0.02 -0.17 0.10 0.00 0.01 -0.01 31 6 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 -0.00 -0.00 32 1 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 0.11 0.07 33 1 0.00 -0.01 -0.01 -0.00 0.00 -0.00 -0.02 -0.00 0.01 34 1 -0.14 0.26 -0.44 -0.02 0.04 -0.05 0.04 0.05 -0.11 35 1 -0.11 -0.60 -0.09 -0.02 -0.08 -0.02 -0.11 -0.14 0.06 36 1 0.09 0.02 0.20 0.01 0.00 -0.01 -0.14 0.01 -0.57 37 1 -0.02 -0.04 0.04 -0.01 0.07 0.05 -0.02 0.09 0.11 38 1 -0.01 -0.04 0.07 0.01 0.24 -0.38 -0.01 -0.02 0.05 39 1 -0.01 0.07 0.02 0.11 -0.42 -0.08 -0.00 0.02 0.01 40 1 -0.01 -0.04 0.04 0.05 0.26 -0.36 -0.00 -0.01 0.03 41 1 -0.01 0.08 0.03 0.07 -0.44 -0.10 -0.01 0.02 -0.00 42 1 -0.03 0.01 0.02 -0.00 0.00 0.01 0.24 0.02 0.11 43 1 -0.07 -0.02 0.04 -0.01 -0.01 0.00 0.08 -0.16 -0.32 73 74 75 A A A Frequencies -- 1053.2003 1102.9060 1155.3014 Red. masses -- 4.2745 2.0853 1.3643 Frc consts -- 2.7936 1.4945 1.0729 IR Inten -- 49.5936 28.7545 12.0938 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 0.00 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 -0.01 -0.00 0.00 -0.01 0.01 -0.00 0.00 -0.00 5 1 -0.02 0.06 -0.00 -0.01 0.06 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 0.02 0.37 -0.08 0.00 0.00 -0.00 0.00 -0.00 -0.00 8 7 -0.00 -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 -0.00 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 -0.01 0.08 0.06 -0.00 -0.01 0.01 -0.00 0.00 -0.00 14 6 -0.01 -0.00 0.06 0.02 0.02 -0.06 -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 0.00 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 0.01 -0.01 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 0.02 -0.03 -0.02 -0.01 -0.02 0.02 0.00 0.00 -0.01 22 6 -0.00 0.03 -0.00 -0.02 0.05 0.07 0.00 -0.02 -0.02 23 6 -0.00 0.01 0.00 0.01 0.11 -0.03 0.00 -0.01 -0.01 24 6 -0.00 -0.01 0.00 0.02 -0.07 -0.08 -0.00 -0.01 0.01 25 6 -0.00 0.00 -0.00 0.04 -0.07 -0.14 -0.00 -0.04 0.05 26 6 0.00 -0.00 0.00 0.00 -0.03 0.01 -0.02 0.06 0.05 27 6 0.00 -0.00 -0.00 -0.01 -0.02 0.04 0.01 0.02 -0.08 28 6 -0.00 -0.00 0.00 -0.00 -0.01 0.01 0.00 -0.05 0.02 29 6 -0.00 0.00 0.00 -0.02 0.07 0.04 -0.02 0.04 0.05 30 6 0.00 -0.00 -0.00 -0.00 0.05 -0.04 0.02 0.00 -0.07 31 6 -0.00 0.00 -0.00 0.00 0.00 -0.01 -0.00 0.01 -0.01 32 1 -0.02 -0.46 -0.18 0.00 -0.01 -0.00 -0.00 0.00 0.00 33 1 -0.03 -0.47 -0.34 0.00 0.02 0.01 -0.00 -0.00 -0.00 34 1 -0.01 0.01 -0.04 -0.00 0.00 0.01 -0.01 0.00 -0.01 35 1 -0.02 -0.03 0.02 0.00 -0.01 -0.02 -0.00 -0.01 -0.00 36 1 -0.03 -0.01 -0.18 0.01 -0.02 0.02 -0.01 0.00 0.02 37 1 -0.00 0.03 0.03 -0.15 0.59 0.58 -0.00 -0.02 -0.02 38 1 -0.00 -0.00 0.00 -0.06 -0.08 0.31 -0.06 0.02 0.37 39 1 0.00 -0.00 -0.00 -0.00 -0.02 0.05 0.12 -0.30 -0.34 40 1 0.00 0.00 0.00 -0.06 0.04 0.23 -0.10 -0.03 0.50 41 1 -0.00 -0.00 -0.00 -0.03 0.15 0.02 0.15 -0.41 -0.39 42 1 0.16 0.01 0.15 -0.02 0.00 -0.03 0.00 -0.00 0.00 43 1 -0.21 -0.03 0.14 -0.03 0.02 0.06 0.01 -0.00 -0.01 76 77 78 A A A Frequencies -- 1175.8417 1181.0174 1200.3890 Red. masses -- 1.6662 1.9346 1.8100 Frc consts -- 1.3573 1.5899 1.5367 IR Inten -- 52.7658 15.4280 163.3754 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 0.03 0.03 0.04 3 9 -0.00 0.00 0.00 0.00 0.00 0.00 0.05 0.04 0.04 4 8 0.00 0.05 0.01 -0.00 0.02 0.00 0.00 -0.01 -0.00 5 1 0.04 -0.13 -0.02 0.01 -0.05 -0.01 -0.01 0.07 -0.04 6 7 0.00 0.03 0.02 -0.00 -0.10 -0.01 -0.00 0.00 -0.00 7 7 -0.00 -0.03 0.03 0.00 0.00 -0.02 -0.00 0.00 -0.00 8 7 0.00 0.09 -0.03 0.01 0.01 -0.07 -0.00 -0.01 0.01 9 7 -0.01 0.02 0.02 -0.00 0.00 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 -0.05 0.05 0.01 0.17 -0.07 0.00 -0.00 -0.00 12 6 0.00 -0.06 -0.04 -0.02 -0.15 0.06 0.00 0.02 0.00 13 6 0.02 0.02 0.00 0.00 0.01 0.05 0.00 -0.01 -0.00 14 6 0.02 -0.10 -0.10 0.01 -0.03 -0.03 0.01 0.02 0.02 15 6 -0.02 0.00 -0.01 -0.01 0.00 -0.00 -0.01 -0.04 -0.02 16 6 0.01 -0.00 0.00 0.00 -0.00 0.00 0.02 0.04 0.01 17 6 -0.01 -0.01 -0.01 -0.00 -0.01 -0.00 -0.06 -0.06 -0.08 18 6 -0.01 0.01 -0.01 -0.00 0.00 -0.00 0.02 -0.02 0.03 19 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.03 0.00 -0.03 20 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.11 -0.09 -0.12 21 6 -0.01 0.06 0.03 -0.00 0.02 0.01 -0.00 0.00 0.01 22 6 0.00 -0.04 0.00 0.00 -0.01 -0.00 -0.00 -0.02 0.01 23 6 0.00 0.00 -0.01 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 0.01 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 -0.09 0.03 0.01 0.63 0.18 0.00 -0.02 -0.01 33 1 0.00 -0.27 -0.41 -0.03 0.12 0.60 -0.00 0.02 0.01 34 1 0.09 -0.01 0.18 0.03 -0.00 0.06 0.30 0.03 0.49 35 1 0.03 0.08 0.01 0.02 0.05 0.01 0.26 0.63 0.29 36 1 -0.02 0.04 0.27 -0.01 0.01 0.09 0.05 0.02 -0.19 37 1 0.00 0.01 -0.01 -0.00 0.00 -0.00 -0.00 -0.01 0.01 38 1 -0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.01 -0.00 0.04 39 1 -0.00 0.00 0.01 -0.00 0.00 0.00 0.01 -0.03 -0.02 40 1 -0.00 0.00 0.01 -0.00 0.00 0.00 0.00 0.00 -0.01 41 1 -0.01 0.02 0.01 -0.00 0.01 0.00 -0.00 0.01 0.00 42 1 -0.36 0.04 0.47 -0.17 0.03 0.25 0.02 -0.00 -0.07 43 1 0.28 -0.07 -0.34 0.06 -0.00 -0.01 -0.06 -0.02 0.04 79 80 81 A A A Frequencies -- 1215.6149 1216.1236 1242.7692 Red. masses -- 1.2633 1.4121 1.5678 Frc consts -- 1.0999 1.2304 1.4267 IR Inten -- 5.2095 6.0502 5.0157 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 0.01 0.00 0.01 -0.00 -0.00 -0.00 3 9 0.00 -0.00 0.00 -0.00 0.01 -0.01 0.00 0.00 0.00 4 8 -0.00 -0.00 0.00 0.01 -0.00 -0.00 0.00 -0.03 -0.00 5 1 0.00 -0.02 0.01 -0.02 0.15 -0.06 -0.01 0.04 -0.00 6 7 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 -0.09 0.06 7 7 -0.00 -0.00 0.00 -0.00 0.01 -0.00 0.01 -0.00 -0.08 8 7 0.00 0.00 -0.00 -0.00 -0.01 0.00 -0.01 0.04 0.07 9 7 -0.00 -0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.01 10 7 -0.01 0.01 0.03 -0.00 0.00 0.01 -0.01 0.01 0.02 11 6 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.00 0.03 0.02 12 6 0.00 -0.00 -0.00 0.00 0.01 0.00 0.01 0.03 0.00 13 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.04 -0.04 14 6 -0.00 0.00 -0.01 0.01 -0.02 0.01 -0.00 0.07 0.03 15 6 0.01 -0.00 0.02 -0.07 -0.01 -0.08 -0.00 0.00 -0.01 16 6 -0.00 -0.00 0.00 0.01 0.03 -0.00 -0.00 0.00 -0.00 17 6 0.00 -0.01 -0.00 -0.02 0.01 -0.02 0.00 0.01 0.00 18 6 0.01 -0.01 0.01 -0.03 0.03 -0.04 0.00 0.00 0.00 19 6 -0.01 -0.01 -0.01 0.05 0.04 0.05 0.00 -0.00 0.00 20 6 -0.01 0.01 -0.01 0.03 -0.09 0.05 -0.01 -0.02 -0.01 21 6 -0.00 -0.01 0.00 -0.00 0.01 0.01 0.00 -0.03 -0.02 22 6 -0.00 0.01 0.00 -0.00 -0.01 0.01 0.00 0.02 -0.01 23 6 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.02 -0.02 24 6 0.01 -0.01 -0.02 0.00 -0.00 -0.00 0.00 -0.01 -0.00 25 6 -0.00 0.01 0.00 0.00 -0.00 -0.00 -0.01 0.01 0.03 26 6 0.00 0.03 -0.04 0.00 0.01 -0.01 -0.01 0.02 0.02 27 6 -0.01 0.03 0.02 -0.00 0.01 0.00 0.00 -0.00 -0.02 28 6 0.03 -0.03 -0.10 0.01 -0.01 -0.02 0.01 -0.02 -0.05 29 6 -0.00 -0.02 0.03 -0.00 -0.00 0.01 0.01 -0.01 -0.02 30 6 0.01 -0.04 0.01 0.00 -0.01 0.00 -0.01 0.00 0.02 31 6 -0.00 0.01 0.02 -0.00 0.00 0.00 -0.00 0.00 0.01 32 1 -0.00 0.00 0.00 0.00 -0.02 -0.02 -0.00 0.60 0.33 33 1 0.00 -0.01 -0.01 -0.00 0.03 0.05 0.02 -0.29 -0.59 34 1 -0.06 -0.00 -0.10 0.37 0.02 0.62 0.01 0.01 0.01 35 1 0.06 0.11 0.05 -0.26 -0.49 -0.23 -0.03 -0.06 -0.02 36 1 -0.00 -0.01 0.02 0.00 0.01 -0.03 -0.01 -0.03 -0.01 37 1 -0.01 0.05 0.07 0.00 -0.01 -0.01 -0.03 0.08 0.11 38 1 0.05 0.08 -0.37 0.01 0.02 -0.07 -0.02 0.01 0.07 39 1 -0.17 0.49 0.36 -0.04 0.10 0.08 0.01 -0.01 -0.03 40 1 -0.08 -0.11 0.51 -0.02 -0.02 0.12 0.01 -0.01 -0.04 41 1 0.08 -0.28 -0.17 0.02 -0.06 -0.04 -0.02 0.04 0.06 42 1 -0.01 0.00 0.01 0.06 -0.01 -0.05 -0.03 -0.02 -0.09 43 1 0.00 -0.00 -0.01 -0.03 0.01 0.04 0.07 0.03 -0.03 82 83 84 A A A Frequencies -- 1244.9146 1254.6447 1269.2551 Red. masses -- 2.8516 1.9104 4.2900 Frc consts -- 2.6038 1.7718 4.0720 IR Inten -- 39.7642 29.1117 132.4920 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.01 -0.00 0.01 0.01 0.00 -0.00 -0.00 2 9 0.00 0.00 0.00 0.01 0.01 0.01 0.07 0.07 0.09 3 9 0.00 0.00 0.00 0.00 0.00 -0.00 -0.05 -0.04 -0.05 4 8 0.00 -0.01 0.00 -0.00 -0.01 -0.01 -0.00 0.05 0.00 5 1 -0.01 0.03 -0.00 0.00 -0.06 -0.01 0.02 -0.05 -0.00 6 7 -0.00 -0.03 0.02 0.00 0.02 -0.01 -0.00 -0.04 0.00 7 7 0.00 0.00 -0.03 -0.00 -0.01 0.02 0.00 0.03 -0.04 8 7 -0.01 0.01 0.03 0.01 0.01 -0.03 -0.02 -0.06 0.06 9 7 0.00 -0.02 -0.00 0.01 -0.01 -0.03 0.00 -0.02 -0.01 10 7 0.03 -0.04 -0.10 0.00 -0.01 -0.02 -0.00 0.00 0.01 11 6 -0.00 0.01 0.00 -0.00 -0.01 0.00 0.00 0.02 -0.01 12 6 0.00 0.01 0.00 -0.00 -0.02 -0.01 0.00 0.06 0.02 13 6 0.00 -0.01 -0.02 -0.01 -0.00 0.01 0.00 0.04 -0.03 14 6 -0.00 0.01 -0.01 0.01 0.04 0.04 -0.02 -0.14 -0.05 15 6 0.00 -0.00 0.00 0.00 -0.01 0.00 0.08 -0.06 0.10 16 6 -0.00 0.00 0.00 -0.01 0.00 -0.01 -0.04 -0.05 -0.05 17 6 -0.00 -0.00 -0.00 -0.02 -0.01 -0.02 -0.13 -0.17 -0.16 18 6 0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.09 -0.04 -0.10 19 6 -0.00 0.00 -0.00 0.00 0.01 -0.00 -0.00 0.14 -0.02 20 6 -0.00 -0.00 -0.00 0.00 -0.01 0.01 0.17 0.10 0.18 21 6 -0.00 -0.01 0.01 -0.00 -0.05 -0.00 -0.01 0.01 0.02 22 6 -0.01 0.02 0.02 0.01 0.08 -0.04 0.01 0.06 -0.02 23 6 -0.01 0.03 0.04 0.02 -0.09 -0.09 -0.00 0.01 0.01 24 6 0.00 0.02 -0.00 0.02 -0.03 -0.05 -0.00 0.00 -0.00 25 6 0.01 -0.00 -0.05 -0.05 0.07 0.15 -0.00 0.00 -0.00 26 6 0.04 -0.09 -0.08 0.00 -0.01 0.00 -0.00 0.00 0.01 27 6 -0.02 0.03 0.08 0.00 0.02 -0.03 0.00 -0.00 -0.01 28 6 -0.08 0.11 0.28 -0.01 0.01 0.05 0.00 -0.00 -0.02 29 6 -0.02 0.02 0.08 0.01 -0.05 -0.01 0.00 -0.00 -0.00 30 6 0.02 0.01 -0.11 -0.01 0.02 0.02 -0.00 -0.00 0.01 31 6 0.01 -0.02 -0.04 0.00 -0.00 -0.01 -0.00 0.00 0.00 32 1 -0.00 0.22 0.12 -0.00 -0.13 -0.07 0.00 0.16 0.07 33 1 0.01 -0.10 -0.22 -0.00 0.04 0.11 -0.00 -0.02 -0.12 34 1 -0.00 0.00 -0.00 0.05 -0.00 0.07 0.08 -0.07 0.14 35 1 0.00 0.00 -0.00 -0.01 0.01 0.00 0.06 0.40 0.06 36 1 0.01 -0.00 -0.05 -0.08 -0.09 0.31 -0.11 -0.05 0.46 37 1 0.05 -0.12 -0.16 -0.14 0.40 0.55 0.02 -0.06 -0.07 38 1 0.11 -0.03 -0.54 0.03 0.03 -0.27 -0.01 -0.00 0.06 39 1 -0.02 0.03 0.10 0.03 -0.04 -0.09 0.01 -0.02 -0.02 40 1 -0.01 0.05 0.00 0.07 -0.01 -0.29 0.00 -0.00 -0.01 41 1 0.15 -0.39 -0.42 0.06 -0.21 -0.15 -0.01 0.02 0.02 42 1 0.00 -0.01 -0.05 -0.08 0.01 0.08 0.34 -0.03 -0.21 43 1 -0.00 0.01 0.01 0.09 0.00 -0.07 -0.23 -0.01 0.14 85 86 87 A A A Frequencies -- 1276.5278 1294.8312 1309.0209 Red. masses -- 3.2902 2.8960 1.7129 Frc consts -- 3.1589 2.8607 1.7293 IR Inten -- 74.2970 169.5272 35.7546 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.02 -0.01 0.00 -0.00 -0.00 -0.00 0.01 0.00 2 9 0.01 0.01 0.02 -0.03 -0.02 -0.03 0.01 0.01 0.02 3 9 0.00 0.00 -0.00 0.01 0.01 0.01 -0.02 -0.01 -0.02 4 8 -0.00 -0.05 -0.00 0.06 0.02 0.01 0.05 -0.04 0.00 5 1 -0.01 0.00 -0.02 -0.08 0.73 0.04 -0.08 0.68 0.05 6 7 0.00 0.03 0.00 -0.00 -0.02 -0.00 0.00 0.02 0.01 7 7 -0.00 -0.03 0.03 0.00 0.02 -0.02 -0.00 -0.02 0.02 8 7 0.02 0.06 -0.06 -0.01 -0.04 0.03 0.01 0.05 -0.05 9 7 0.02 -0.12 -0.07 0.02 -0.08 -0.05 -0.00 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 -0.02 0.02 0.00 0.01 -0.01 -0.00 -0.01 0.02 12 6 -0.00 -0.05 -0.02 0.00 0.03 0.02 -0.00 -0.04 -0.01 13 6 -0.02 -0.04 0.02 0.04 0.02 -0.01 0.01 -0.03 0.03 14 6 -0.00 0.18 0.04 -0.08 -0.20 -0.10 -0.12 0.06 -0.03 15 6 0.02 -0.01 0.02 -0.04 -0.01 -0.05 0.03 -0.00 0.04 16 6 -0.02 0.00 -0.02 0.04 0.02 0.05 -0.01 -0.02 -0.01 17 6 -0.03 -0.03 -0.03 0.05 0.08 0.06 -0.02 -0.04 -0.03 18 6 -0.01 0.00 -0.01 0.02 -0.01 0.03 -0.03 -0.01 -0.03 19 6 0.00 0.03 -0.00 -0.00 -0.05 -0.00 0.01 0.03 0.01 20 6 0.01 -0.03 0.01 -0.04 0.04 -0.06 0.05 0.02 0.05 21 6 -0.01 -0.14 0.02 -0.03 0.00 0.11 0.01 0.02 0.03 22 6 0.00 0.25 0.01 -0.01 0.11 0.04 -0.01 -0.07 0.03 23 6 -0.02 0.01 0.09 -0.00 -0.06 0.00 0.00 -0.02 -0.02 24 6 -0.00 0.12 -0.00 0.02 0.10 -0.06 0.01 0.01 -0.02 25 6 0.01 0.03 -0.09 -0.02 0.08 0.01 -0.01 0.01 0.01 26 6 -0.00 -0.01 0.03 -0.00 -0.01 0.03 -0.00 -0.00 0.00 27 6 0.00 -0.03 0.01 0.01 -0.01 -0.02 0.00 0.00 -0.00 28 6 0.01 0.01 -0.03 0.00 0.01 -0.02 0.00 -0.00 0.00 29 6 -0.00 0.01 0.02 0.00 -0.03 0.01 0.00 -0.01 -0.00 30 6 0.01 -0.04 -0.00 -0.00 -0.02 0.02 -0.00 0.00 0.01 31 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 32 1 -0.01 -0.10 -0.02 0.00 0.06 0.02 -0.00 -0.00 0.03 33 1 0.01 -0.01 0.05 -0.01 0.01 -0.03 -0.00 -0.03 0.01 34 1 0.04 -0.00 0.06 -0.02 0.02 -0.02 -0.05 -0.02 -0.06 35 1 -0.02 -0.01 -0.01 0.04 0.05 0.07 -0.01 0.06 -0.00 36 1 -0.10 -0.18 0.31 -0.04 -0.02 0.31 0.15 0.09 -0.58 37 1 0.10 -0.39 -0.42 0.00 -0.08 -0.01 -0.01 0.04 0.07 38 1 -0.04 -0.05 0.31 -0.03 -0.04 0.19 -0.00 -0.00 0.00 39 1 -0.01 -0.00 0.03 -0.00 0.01 -0.00 -0.00 0.01 -0.00 40 1 -0.02 -0.00 0.08 0.03 -0.01 -0.12 0.01 -0.00 -0.04 41 1 0.01 -0.05 -0.01 0.05 -0.19 -0.11 0.01 -0.04 -0.03 42 1 -0.28 0.01 0.17 0.16 0.00 -0.13 -0.09 0.00 0.02 43 1 0.26 0.04 -0.15 -0.13 -0.06 0.07 0.25 0.05 -0.09 88 89 90 A A A Frequencies -- 1329.5557 1333.2961 1343.7791 Red. masses -- 1.7856 2.1022 2.1585 Frc consts -- 1.8597 2.2018 2.2964 IR Inten -- 37.6820 8.2236 23.1870 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 0.03 -0.02 -0.01 0.02 -0.00 -0.00 -0.02 0.01 0.01 5 1 -0.05 0.40 0.02 -0.02 0.20 0.00 0.03 -0.23 -0.01 6 7 -0.00 -0.07 0.00 0.01 0.12 -0.01 -0.00 -0.05 0.01 7 7 -0.00 0.01 0.07 0.01 -0.02 -0.10 -0.00 -0.00 0.05 8 7 0.00 -0.00 0.05 0.01 0.01 -0.09 -0.01 0.01 0.02 9 7 -0.01 0.03 0.02 0.01 0.01 -0.03 0.03 -0.03 -0.10 10 7 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 11 6 0.01 0.08 -0.08 -0.02 -0.13 0.13 0.01 0.05 -0.05 12 6 0.00 0.01 -0.00 -0.00 -0.03 0.00 0.00 0.02 -0.01 13 6 -0.01 -0.00 -0.00 0.03 -0.01 0.02 0.01 0.00 -0.02 14 6 -0.08 -0.00 0.03 -0.03 -0.02 0.03 0.06 0.01 -0.07 15 6 -0.01 -0.02 -0.01 -0.01 -0.02 -0.01 0.01 0.02 0.01 16 6 0.01 0.01 0.02 0.01 0.01 0.01 -0.01 -0.01 -0.01 17 6 0.01 0.01 0.00 0.00 0.01 0.00 -0.00 -0.02 0.00 18 6 0.00 -0.01 0.00 0.00 -0.01 0.00 -0.00 0.01 -0.00 19 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 20 6 -0.01 -0.00 -0.01 -0.01 0.01 -0.01 0.01 -0.01 0.01 21 6 0.02 -0.02 -0.05 0.00 -0.01 -0.01 -0.03 0.01 0.08 22 6 0.02 0.03 -0.08 0.01 0.03 -0.02 -0.04 0.02 0.13 23 6 -0.01 0.04 0.02 -0.00 0.03 0.01 0.00 -0.02 -0.01 24 6 -0.01 -0.05 0.04 -0.01 -0.05 0.02 0.01 0.01 -0.05 25 6 0.02 -0.09 0.01 0.01 -0.08 0.03 -0.02 0.02 0.05 26 6 0.00 0.01 -0.01 -0.00 0.00 0.01 -0.01 -0.03 0.08 27 6 -0.01 0.02 0.02 -0.01 0.02 0.01 0.00 -0.01 -0.01 28 6 -0.00 0.02 0.00 -0.01 0.05 -0.01 -0.01 0.14 -0.06 29 6 0.00 0.02 -0.02 0.00 0.01 -0.02 0.01 -0.04 0.00 30 6 0.00 0.00 -0.02 0.00 -0.01 -0.02 0.01 -0.05 -0.02 31 6 0.00 -0.00 -0.00 0.00 -0.01 0.00 0.00 -0.02 0.01 32 1 0.01 -0.19 -0.24 -0.01 0.28 0.38 0.01 -0.10 -0.14 33 1 0.00 -0.02 -0.06 -0.01 0.06 0.16 0.01 -0.03 -0.10 34 1 -0.00 0.01 0.00 0.01 0.01 0.01 -0.01 -0.01 -0.01 35 1 0.02 0.05 0.04 0.01 0.02 0.02 -0.01 -0.03 -0.03 36 1 -0.11 -0.07 0.38 -0.06 -0.04 0.22 0.10 0.06 -0.36 37 1 0.00 0.02 -0.01 0.00 0.01 -0.01 0.00 -0.00 0.01 38 1 0.05 0.05 -0.31 0.06 0.06 -0.36 0.07 0.05 -0.42 39 1 0.06 -0.16 -0.12 0.08 -0.22 -0.17 0.13 -0.37 -0.28 40 1 -0.05 -0.03 0.28 -0.05 -0.05 0.29 -0.06 -0.10 0.36 41 1 -0.08 0.26 0.18 -0.08 0.26 0.19 -0.07 0.20 0.18 42 1 0.05 -0.01 -0.05 -0.06 0.02 0.01 -0.09 0.02 0.05 43 1 0.28 -0.02 -0.29 -0.22 0.02 0.28 -0.12 -0.01 0.08 91 92 93 A A A Frequencies -- 1360.5863 1369.7714 1376.1977 Red. masses -- 2.0747 4.7978 5.5090 Frc consts -- 2.2629 5.3038 6.1473 IR Inten -- 136.6258 11.8183 5.3837 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 0.01 -0.00 0.01 0.01 -0.01 0.01 3 9 0.00 0.00 0.00 -0.01 -0.01 -0.01 -0.02 -0.02 -0.01 4 8 -0.01 0.01 0.00 0.00 -0.01 -0.01 -0.03 0.01 -0.00 5 1 0.01 -0.11 0.01 -0.01 0.06 -0.01 0.03 -0.27 -0.03 6 7 0.01 0.06 -0.05 -0.01 -0.04 0.06 0.00 0.01 -0.02 7 7 0.01 0.04 -0.07 -0.01 -0.04 0.06 0.00 0.01 -0.01 8 7 0.01 -0.07 0.05 -0.00 0.08 -0.07 0.01 -0.01 0.02 9 7 -0.02 -0.02 0.08 -0.05 0.01 0.20 0.02 -0.02 -0.06 10 7 0.00 0.00 -0.00 0.00 0.00 -0.01 -0.00 -0.00 0.00 11 6 -0.01 -0.05 0.04 0.00 0.04 -0.02 -0.00 -0.01 0.00 12 6 -0.01 -0.01 0.05 0.01 -0.00 -0.05 -0.00 -0.01 0.02 13 6 -0.10 0.02 0.06 0.07 -0.02 -0.03 -0.07 -0.00 0.03 14 6 0.02 0.00 -0.03 -0.03 0.01 0.11 0.05 0.06 -0.06 15 6 -0.01 0.01 0.00 -0.00 -0.09 0.01 0.00 -0.24 0.04 16 6 -0.00 0.00 -0.01 0.02 -0.04 0.04 0.05 -0.09 0.09 17 6 0.01 -0.01 0.01 -0.05 0.13 -0.07 -0.10 0.30 -0.15 18 6 0.00 0.01 0.00 -0.00 -0.08 -0.01 0.00 -0.16 0.01 19 6 -0.00 -0.00 -0.01 0.03 -0.02 0.04 0.07 -0.06 0.09 20 6 -0.00 -0.02 0.00 -0.00 0.13 -0.02 -0.02 0.30 -0.07 21 6 0.00 0.00 -0.01 0.02 0.01 -0.09 -0.02 -0.02 0.06 22 6 0.01 -0.03 -0.05 0.04 -0.08 -0.16 -0.01 0.03 0.05 23 6 0.00 -0.04 -0.01 0.01 -0.05 -0.03 -0.00 -0.00 0.02 24 6 0.01 0.07 -0.02 0.00 0.09 0.00 0.00 0.02 -0.03 25 6 -0.01 0.07 -0.04 -0.01 0.16 -0.11 0.00 -0.10 0.06 26 6 -0.00 -0.03 0.04 -0.00 -0.05 0.07 0.00 0.02 -0.04 27 6 0.01 -0.04 0.00 0.02 -0.11 -0.01 -0.02 0.07 0.02 28 6 -0.01 0.11 -0.04 -0.02 0.20 -0.07 0.01 -0.09 0.03 29 6 -0.00 -0.02 0.03 -0.01 -0.04 0.09 0.01 0.02 -0.07 30 6 0.01 -0.06 -0.02 0.03 -0.11 -0.05 -0.02 0.06 0.03 31 6 0.00 -0.01 0.00 0.00 -0.02 0.01 -0.00 0.01 -0.00 32 1 -0.01 0.13 0.14 0.01 -0.09 -0.08 -0.00 0.04 0.03 33 1 -0.00 0.03 0.13 0.00 -0.02 -0.10 0.00 -0.02 0.01 34 1 -0.01 0.01 -0.00 0.10 -0.05 0.13 0.23 -0.11 0.35 35 1 -0.00 0.01 0.00 -0.00 -0.03 0.03 0.04 -0.13 0.01 36 1 0.00 0.01 -0.03 -0.03 -0.02 0.13 0.10 0.02 -0.28 37 1 -0.02 0.03 0.08 -0.04 0.09 0.15 0.01 -0.05 -0.04 38 1 0.01 -0.02 -0.02 -0.01 -0.07 0.12 0.01 0.03 -0.10 39 1 0.04 -0.13 -0.06 0.02 -0.10 0.01 0.02 -0.02 -0.05 40 1 -0.03 -0.05 0.17 -0.03 -0.06 0.18 -0.00 0.01 0.00 41 1 -0.01 0.02 0.04 0.01 -0.03 0.02 -0.01 0.04 0.02 42 1 0.39 -0.08 -0.13 -0.25 0.05 0.05 0.18 -0.06 -0.05 43 1 0.56 0.03 -0.53 -0.44 0.01 0.47 0.31 0.06 -0.25 94 95 96 A A A Frequencies -- 1391.1084 1395.6063 1428.4259 Red. masses -- 4.1517 2.9483 4.1694 Frc consts -- 4.7337 3.3833 5.0123 IR Inten -- 264.8312 121.2100 79.9087 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 -0.01 -0.00 -0.01 0.03 0.00 0.03 3 9 0.00 0.00 0.00 0.00 0.01 0.01 0.01 -0.01 0.02 4 8 -0.02 0.02 0.00 -0.01 0.01 0.00 0.01 0.00 0.00 5 1 0.02 -0.18 0.00 0.01 -0.08 -0.01 -0.01 0.13 -0.01 6 7 -0.01 -0.04 0.10 -0.01 -0.03 0.09 -0.00 -0.01 0.01 7 7 -0.01 -0.05 0.06 -0.01 -0.04 0.05 -0.00 -0.00 -0.00 8 7 0.03 0.09 -0.16 0.03 0.09 -0.16 0.00 -0.00 -0.02 9 7 -0.03 -0.08 0.13 0.02 0.05 -0.09 -0.00 0.01 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 0.03 0.00 -0.00 0.02 0.01 -0.00 0.01 0.01 12 6 0.01 0.00 -0.07 0.01 -0.01 -0.07 0.00 0.01 -0.01 13 6 -0.06 -0.01 0.09 -0.10 -0.01 0.13 0.00 0.02 0.02 14 6 0.05 -0.05 -0.01 0.02 -0.03 -0.03 -0.05 -0.05 -0.03 15 6 -0.01 0.05 -0.01 -0.02 -0.04 -0.02 0.17 0.10 0.19 16 6 -0.02 0.01 -0.02 0.01 0.02 0.01 -0.10 -0.12 -0.13 17 6 0.03 -0.04 0.03 0.01 0.01 0.02 -0.10 -0.00 -0.12 18 6 0.00 0.03 0.00 0.00 -0.01 0.00 0.14 0.20 0.17 19 6 -0.01 -0.00 -0.02 -0.01 0.01 -0.01 -0.07 -0.13 -0.07 20 6 0.01 -0.04 0.02 -0.00 0.00 -0.01 -0.07 0.05 -0.10 21 6 -0.02 -0.01 0.04 0.01 0.01 -0.01 -0.00 0.00 0.01 22 6 0.02 -0.00 -0.08 -0.01 0.01 0.05 0.01 0.00 -0.02 23 6 0.00 -0.10 0.00 -0.00 0.07 0.00 -0.00 0.01 0.00 24 6 0.02 0.24 -0.09 -0.01 -0.16 0.06 -0.00 -0.02 0.01 25 6 0.01 -0.11 0.04 -0.00 0.06 -0.02 0.00 0.00 -0.00 26 6 0.02 0.00 -0.09 -0.01 0.00 0.06 -0.00 0.00 0.01 27 6 -0.04 0.10 0.09 0.02 -0.06 -0.06 0.00 -0.01 -0.01 28 6 0.01 -0.07 0.03 -0.00 0.04 -0.02 -0.00 0.00 -0.00 29 6 0.03 0.02 -0.13 -0.02 -0.01 0.08 -0.00 0.00 0.01 30 6 -0.02 0.05 0.06 0.01 -0.03 -0.04 0.00 -0.00 -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 -0.01 -0.01 -0.00 0.01 0.01 -0.00 0.00 0.00 33 1 0.01 -0.05 -0.18 0.01 -0.05 -0.14 -0.00 0.01 -0.01 34 1 -0.02 0.01 -0.02 0.01 0.02 0.02 0.19 -0.15 0.30 35 1 -0.01 0.03 0.01 0.04 0.05 0.02 -0.10 -0.65 -0.24 36 1 0.02 0.00 -0.09 -0.05 -0.01 0.14 -0.02 -0.01 0.08 37 1 -0.02 -0.05 0.09 0.01 0.03 -0.07 0.00 0.00 -0.01 38 1 0.01 -0.01 -0.06 -0.00 0.01 0.02 0.00 0.01 -0.01 39 1 0.07 -0.21 -0.15 -0.05 0.14 0.09 -0.01 0.02 0.01 40 1 -0.05 -0.05 0.27 0.03 0.04 -0.19 0.00 0.01 -0.03 41 1 -0.03 0.05 0.06 0.01 -0.02 -0.03 -0.00 0.01 0.00 42 1 0.48 -0.07 -0.38 0.62 -0.11 -0.47 0.04 0.04 -0.15 43 1 -0.05 0.14 0.26 0.19 0.17 0.08 -0.05 -0.10 -0.06 97 98 99 A A A Frequencies -- 1435.9702 1465.7442 1468.7710 Red. masses -- 4.7002 3.3262 1.3324 Frc consts -- 5.7103 4.2104 1.6935 IR Inten -- 11.4378 29.8652 59.1091 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 -0.01 -0.01 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 -0.00 -0.00 0.02 -0.00 -0.00 0.03 -0.00 6 7 0.02 0.08 -0.21 -0.00 0.00 0.00 0.00 0.01 -0.03 7 7 -0.02 0.09 0.20 0.00 -0.00 -0.00 0.00 -0.01 -0.01 8 7 0.01 0.15 -0.00 0.00 0.01 -0.00 -0.02 0.04 0.05 9 7 -0.00 0.00 0.01 0.02 0.04 -0.06 -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 -0.20 -0.23 -0.00 0.00 0.00 -0.00 0.00 -0.00 12 6 -0.03 -0.12 0.29 0.00 -0.00 -0.00 -0.00 -0.04 -0.00 13 6 0.00 -0.04 -0.01 -0.00 0.00 0.02 -0.02 -0.04 -0.10 14 6 0.01 -0.01 0.02 -0.01 -0.00 0.00 -0.01 -0.00 0.00 15 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.01 -0.02 0.01 16 6 -0.00 0.00 -0.01 0.01 -0.00 0.01 -0.02 0.01 -0.03 17 6 0.00 -0.01 0.00 -0.01 -0.00 -0.01 0.02 0.01 0.03 18 6 0.01 0.01 0.01 0.00 0.00 0.00 0.02 0.01 0.02 19 6 -0.01 -0.00 -0.01 0.00 -0.00 0.01 -0.04 -0.01 -0.04 20 6 -0.00 -0.00 -0.00 -0.01 0.00 -0.01 0.01 0.01 0.01 21 6 -0.00 -0.00 -0.00 0.02 0.02 -0.04 -0.00 -0.00 0.00 22 6 0.00 0.00 -0.01 -0.02 -0.01 0.06 0.00 0.00 -0.00 23 6 0.00 -0.00 -0.00 0.00 0.03 -0.02 -0.00 0.01 0.00 24 6 -0.00 0.00 0.00 -0.01 -0.11 0.07 0.00 -0.01 -0.00 25 6 0.00 0.00 -0.00 -0.01 0.11 -0.06 -0.00 0.01 -0.00 26 6 0.00 -0.00 -0.00 0.05 -0.08 -0.18 0.00 -0.00 -0.01 27 6 -0.00 -0.00 0.00 -0.04 0.03 0.18 -0.00 0.00 0.01 28 6 -0.00 0.00 -0.00 -0.01 0.12 -0.05 -0.00 0.01 -0.00 29 6 0.00 -0.00 0.00 0.05 -0.09 -0.15 0.00 -0.01 -0.01 30 6 0.00 -0.00 -0.00 -0.05 0.06 0.18 -0.00 0.00 0.01 31 6 0.00 -0.00 0.00 0.00 -0.02 0.01 0.00 -0.00 0.00 32 1 0.02 0.35 0.05 -0.00 -0.00 0.00 0.00 -0.04 -0.03 33 1 -0.01 -0.46 -0.26 -0.00 0.00 0.01 -0.01 -0.01 0.06 34 1 0.01 0.00 0.01 -0.01 -0.00 -0.02 0.07 0.00 0.10 35 1 0.00 -0.01 -0.00 -0.00 -0.02 -0.01 0.03 0.01 0.02 36 1 -0.01 -0.01 0.03 -0.03 0.00 0.10 0.00 -0.00 -0.00 37 1 -0.00 0.00 0.00 -0.00 0.05 -0.00 0.00 -0.00 -0.01 38 1 -0.00 -0.00 0.00 -0.05 -0.19 0.45 -0.00 -0.01 0.02 39 1 -0.00 -0.00 0.00 0.10 -0.37 -0.11 0.01 -0.02 -0.01 40 1 -0.00 -0.00 0.00 -0.04 -0.20 0.35 -0.00 -0.01 0.01 41 1 -0.00 0.00 0.00 0.10 -0.41 -0.15 0.01 -0.02 -0.01 42 1 0.09 0.02 -0.45 -0.01 0.02 -0.09 0.38 -0.26 0.48 43 1 -0.20 -0.06 0.15 -0.00 -0.06 -0.05 0.19 0.57 0.38 100 101 102 A A A Frequencies -- 1489.1703 1496.5471 1501.0253 Red. masses -- 3.5996 4.1165 3.4684 Frc consts -- 4.7032 5.4320 4.6043 IR Inten -- 206.3297 477.6842 18.4440 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 0.03 0.04 0.04 -0.01 -0.01 -0.01 -0.00 -0.00 -0.00 3 9 0.01 0.02 0.01 -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 -0.01 0.05 0.00 -0.01 -0.00 0.00 -0.03 -0.00 6 7 0.00 0.01 -0.01 -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 -0.11 8 7 -0.01 0.03 0.02 0.00 -0.01 -0.01 -0.02 0.24 0.21 9 7 0.01 -0.00 -0.03 0.04 0.02 -0.15 0.00 -0.01 -0.00 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 -0.00 -0.00 -0.00 0.10 0.10 12 6 -0.00 -0.02 0.00 0.00 0.01 0.00 -0.00 -0.19 -0.07 13 6 -0.02 -0.02 -0.03 0.00 0.01 0.00 0.01 -0.05 -0.02 14 6 -0.01 -0.04 -0.01 -0.00 -0.00 -0.00 0.02 -0.02 -0.01 15 6 -0.01 0.12 -0.02 0.01 -0.00 0.01 -0.00 0.01 0.00 16 6 0.11 -0.03 0.15 -0.03 -0.01 -0.04 -0.00 -0.00 -0.01 17 6 -0.13 -0.11 -0.17 0.03 0.04 0.03 0.00 0.01 0.01 18 6 -0.04 0.04 -0.06 0.01 -0.02 0.01 -0.00 -0.01 -0.00 19 6 0.16 -0.02 0.20 -0.03 0.00 -0.04 -0.00 0.00 -0.00 20 6 -0.12 -0.04 -0.14 0.03 0.00 0.03 0.00 -0.00 0.00 21 6 0.00 0.01 -0.02 0.00 0.01 -0.00 0.01 0.02 -0.02 22 6 -0.01 0.00 0.03 -0.01 0.01 0.05 -0.01 -0.01 0.03 23 6 0.01 -0.04 -0.02 0.04 -0.19 -0.14 0.00 -0.01 -0.01 24 6 -0.01 0.04 0.05 -0.08 0.15 0.31 0.00 0.03 -0.00 25 6 0.00 -0.01 -0.01 0.01 -0.03 -0.04 0.00 -0.01 0.00 26 6 0.00 0.01 -0.01 0.01 0.04 -0.10 -0.00 0.00 0.01 27 6 0.00 -0.01 -0.00 0.02 -0.07 -0.00 0.00 0.00 -0.01 28 6 -0.00 -0.00 0.02 -0.02 0.02 0.10 0.00 -0.01 0.01 29 6 -0.00 0.02 -0.00 -0.01 0.07 -0.04 -0.00 0.01 0.00 30 6 0.01 -0.02 -0.02 0.04 -0.11 -0.07 0.00 -0.00 -0.01 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 0.00 0.02 0.01 -0.01 -0.31 -0.11 33 1 -0.00 -0.01 0.01 0.00 0.00 -0.02 -0.04 -0.02 0.31 34 1 -0.33 -0.03 -0.51 0.08 -0.01 0.13 0.01 -0.00 0.02 35 1 -0.17 -0.23 -0.17 0.04 0.06 0.04 0.01 0.02 0.01 36 1 -0.03 -0.00 0.14 0.00 0.01 -0.01 -0.02 0.01 0.05 37 1 -0.02 0.03 0.07 -0.11 0.20 0.41 -0.00 -0.00 0.01 38 1 -0.01 0.00 0.03 -0.06 -0.01 0.28 0.00 0.01 -0.02 39 1 -0.02 0.05 0.04 -0.10 0.25 0.26 -0.00 0.01 0.00 40 1 -0.01 0.01 0.05 -0.07 0.03 0.32 -0.00 0.01 0.00 41 1 -0.02 0.06 0.04 -0.09 0.28 0.23 -0.01 0.02 0.01 42 1 0.27 -0.14 0.17 -0.01 0.01 0.02 0.04 0.07 -0.70 43 1 0.10 0.28 0.18 -0.00 -0.01 -0.01 -0.17 -0.23 -0.05 103 104 105 A A A Frequencies -- 1559.0302 1573.6231 1577.9624 Red. masses -- 4.9574 4.1854 8.0008 Frc consts -- 7.0993 6.1064 11.7375 IR Inten -- 111.5563 59.5128 727.7221 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 0.01 0.00 0.00 0.01 0.00 -0.00 -0.02 -0.00 3 9 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.01 -0.00 4 8 -0.01 0.01 0.01 -0.00 0.01 0.00 0.00 0.00 0.01 5 1 0.01 -0.05 0.00 0.00 -0.02 0.00 0.00 -0.02 0.02 6 7 0.00 -0.01 -0.02 0.00 -0.01 -0.02 0.00 -0.01 -0.03 7 7 0.00 -0.02 -0.02 0.00 -0.01 -0.01 0.00 -0.02 -0.02 8 7 -0.00 0.02 0.02 -0.00 0.00 -0.00 -0.00 0.01 -0.00 9 7 -0.01 0.05 0.02 0.01 0.02 -0.04 0.00 0.05 -0.02 10 7 0.01 -0.01 -0.02 -0.01 0.01 0.03 -0.00 0.01 0.01 11 6 -0.00 0.03 0.03 -0.00 0.03 0.02 -0.00 0.03 0.02 12 6 -0.00 -0.01 0.02 -0.00 0.00 0.03 -0.00 0.00 0.04 13 6 0.01 -0.00 -0.01 0.01 -0.00 -0.00 -0.00 -0.00 -0.01 14 6 0.05 0.00 -0.06 0.02 0.01 -0.01 0.02 -0.05 -0.08 15 6 -0.05 -0.10 -0.05 -0.04 -0.13 -0.04 0.09 0.35 0.08 16 6 0.02 0.06 0.02 0.01 0.07 0.01 -0.04 -0.17 -0.04 17 6 0.01 -0.13 0.02 0.01 -0.14 0.03 -0.02 0.30 -0.05 18 6 0.01 0.09 0.01 0.02 0.11 0.02 -0.06 -0.26 -0.08 19 6 0.02 -0.03 0.02 0.00 -0.04 0.00 0.04 0.09 0.04 20 6 -0.01 0.09 -0.03 0.00 0.11 -0.02 -0.02 -0.26 0.03 21 6 -0.10 -0.10 0.29 -0.03 -0.03 0.09 -0.09 -0.07 0.24 22 6 0.09 0.08 -0.29 0.03 0.02 -0.09 0.07 0.07 -0.24 23 6 -0.01 0.06 0.03 0.01 -0.07 -0.05 -0.00 0.02 0.01 24 6 0.00 -0.14 -0.00 -0.05 0.06 0.20 -0.03 -0.08 0.13 25 6 -0.03 0.04 0.11 0.06 -0.10 -0.18 0.03 -0.06 -0.07 26 6 0.01 0.04 -0.10 -0.01 -0.04 0.08 0.00 -0.01 -0.00 27 6 0.02 -0.10 -0.02 -0.03 0.10 0.06 -0.01 0.02 0.04 28 6 -0.03 0.07 0.08 0.04 -0.03 -0.15 0.01 0.03 -0.09 29 6 0.01 0.02 -0.08 -0.02 -0.06 0.15 -0.01 -0.05 0.09 30 6 0.02 -0.07 -0.02 -0.03 0.12 0.02 -0.02 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 -0.08 -0.03 -0.00 -0.06 -0.02 0.00 -0.07 -0.03 33 1 -0.00 -0.03 -0.02 0.00 -0.03 -0.03 -0.00 -0.05 -0.04 34 1 -0.04 0.07 -0.08 -0.02 0.08 -0.05 0.02 -0.20 0.08 35 1 -0.05 -0.06 -0.07 -0.03 -0.07 -0.08 0.04 0.18 0.19 36 1 0.15 -0.03 -0.45 0.05 -0.01 -0.15 0.08 -0.02 -0.28 37 1 0.01 0.01 -0.04 -0.04 0.09 0.19 -0.02 0.06 0.07 38 1 -0.06 -0.02 0.37 0.07 0.01 -0.38 0.02 -0.00 -0.10 39 1 -0.08 0.19 0.21 0.10 -0.27 -0.24 0.04 -0.13 -0.08 40 1 -0.05 -0.03 0.28 0.08 0.02 -0.41 0.05 -0.00 -0.21 41 1 -0.07 0.17 0.18 0.11 -0.25 -0.27 0.06 -0.13 -0.15 42 1 -0.05 0.02 -0.04 -0.03 0.01 -0.01 0.06 -0.02 0.00 43 1 -0.06 -0.04 0.01 -0.02 -0.02 0.00 -0.04 0.04 0.07 106 107 108 A A A Frequencies -- 1586.0189 1628.5656 1656.8951 Red. masses -- 4.6680 7.1001 8.3298 Frc consts -- 6.9182 11.0949 13.4733 IR Inten -- 66.0096 0.6815 246.2027 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 0.02 0.00 0.02 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 0.01 -0.00 0.00 -0.00 0.00 0.00 -0.03 0.02 6 7 0.02 -0.06 -0.20 -0.00 0.00 0.00 -0.00 0.00 0.00 7 7 0.00 -0.12 -0.11 0.00 0.00 -0.00 -0.00 0.00 -0.00 8 7 0.02 -0.03 -0.16 -0.00 0.00 0.00 -0.00 0.00 0.01 9 7 -0.00 -0.01 0.00 -0.00 0.03 0.00 0.00 0.00 0.00 10 7 0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.00 0.00 0.00 11 6 -0.01 0.23 0.21 0.00 -0.00 -0.00 0.00 -0.00 -0.00 12 6 -0.03 0.09 0.33 0.00 -0.00 -0.00 0.00 -0.00 -0.01 13 6 -0.00 -0.01 0.04 0.00 -0.00 -0.00 0.01 -0.00 0.00 14 6 -0.01 0.01 0.02 0.00 -0.00 -0.01 0.02 0.01 -0.02 15 6 0.00 -0.00 0.00 0.00 0.01 0.00 -0.13 -0.01 -0.15 16 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.25 -0.05 0.34 17 6 -0.00 0.01 -0.00 0.00 0.01 0.00 -0.18 0.13 -0.26 18 6 0.00 -0.00 0.00 -0.00 -0.01 -0.00 0.15 0.09 0.19 19 6 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.26 0.02 -0.33 20 6 0.00 -0.00 0.00 -0.00 -0.01 -0.00 0.15 -0.16 0.21 21 6 0.02 0.01 -0.05 -0.02 -0.01 0.05 -0.01 -0.00 0.04 22 6 -0.01 -0.01 0.05 0.02 0.01 -0.06 0.01 0.00 -0.02 23 6 -0.00 0.00 0.00 0.00 0.02 -0.01 0.00 -0.01 -0.01 24 6 0.01 0.01 -0.03 -0.01 -0.09 0.05 -0.00 0.01 0.01 25 6 -0.01 0.01 0.01 -0.03 0.36 -0.17 0.00 -0.00 -0.01 26 6 -0.00 0.00 0.00 -0.00 -0.19 0.18 -0.00 -0.00 0.01 27 6 0.00 -0.00 -0.01 -0.06 0.27 0.04 0.00 -0.00 -0.00 28 6 -0.00 -0.01 0.02 0.04 -0.33 0.11 -0.00 -0.00 0.00 29 6 0.00 0.01 -0.02 0.00 0.16 -0.15 0.00 -0.00 -0.01 30 6 0.00 -0.01 -0.00 0.05 -0.24 -0.01 -0.00 0.00 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 -0.54 -0.20 0.00 0.00 0.00 -0.00 0.00 0.00 33 1 0.02 -0.35 -0.44 -0.00 0.00 0.00 0.00 0.00 0.01 34 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.28 -0.04 -0.41 35 1 0.01 -0.00 0.00 -0.00 0.01 0.00 0.02 -0.27 0.04 36 1 -0.02 0.00 0.07 0.02 -0.00 -0.06 0.01 0.01 -0.10 37 1 0.00 -0.01 -0.02 -0.00 0.06 0.04 -0.00 0.01 0.02 38 1 -0.00 -0.00 0.02 0.09 -0.13 -0.33 0.00 0.00 -0.01 39 1 -0.01 0.02 0.01 0.10 -0.17 -0.33 -0.00 0.01 0.00 40 1 -0.01 0.00 0.04 -0.07 0.12 0.24 -0.00 -0.00 0.01 41 1 -0.01 0.02 0.02 -0.07 0.08 0.26 0.00 -0.00 -0.00 42 1 0.01 -0.02 0.07 -0.00 0.00 -0.00 -0.05 0.02 -0.02 43 1 -0.02 0.05 0.11 -0.01 -0.00 0.00 0.00 -0.03 -0.02 109 110 111 A A A Frequencies -- 1681.8470 2366.2574 3119.6227 Red. masses -- 5.9895 12.6786 1.0654 Frc consts -- 9.9819 41.8261 6.1091 IR Inten -- 31.9085 134.1626 7.0585 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 0.15 -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 -0.02 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 -0.01 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 -0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 19 6 0.01 0.00 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 20 6 -0.00 -0.00 -0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 21 6 -0.00 -0.00 0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 22 6 0.01 -0.00 -0.02 -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 0.08 -0.16 -0.23 0.00 -0.01 -0.01 -0.00 0.00 -0.00 28 6 -0.05 0.06 0.17 0.03 -0.04 -0.11 0.00 -0.00 -0.00 29 6 0.07 -0.03 -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 -0.21 0.28 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 0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 35 1 0.00 0.01 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 -0.00 0.02 0.03 0.00 -0.00 -0.00 0.00 0.00 -0.00 38 1 0.04 0.13 -0.37 -0.00 0.00 0.00 0.00 -0.00 0.00 39 1 -0.09 0.32 0.12 0.00 0.01 -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 0.09 -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 -0.10 -0.38 -0.07 43 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.48 0.57 -0.52 112 113 114 A A A Frequencies -- 3178.0043 3216.3687 3222.8982 Red. masses -- 1.0888 1.1024 1.0887 Frc consts -- 6.4789 6.7190 6.6627 IR Inten -- 102.0307 0.8768 5.9806 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 0.00 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 -0.05 0.04 -0.05 -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 0.02 -0.07 -0.01 27 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.03 -0.03 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 -0.01 -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 0.00 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 0.60 -0.48 0.64 0.00 -0.00 0.00 -0.00 0.00 -0.00 36 1 0.00 -0.00 -0.00 -0.00 -0.02 -0.00 0.00 0.00 -0.00 37 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.04 0.02 38 1 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.19 0.84 0.09 39 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.02 -0.30 0.37 40 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 0.06 0.01 41 1 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.02 0.02 42 1 -0.00 -0.00 -0.00 0.25 0.87 0.17 -0.00 -0.00 -0.00 43 1 0.00 -0.00 0.00 -0.21 0.24 -0.22 -0.00 -0.00 -0.00 115 116 117 A A A Frequencies -- 3231.3204 3240.5088 3246.5298 Red. masses -- 1.0898 1.0960 1.0956 Frc consts -- 6.7043 6.7807 6.8034 IR Inten -- 1.1809 5.5844 1.8983 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 0.00 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 -0.01 0.04 0.01 0.00 -0.00 -0.00 27 6 -0.00 -0.00 0.00 0.00 0.05 -0.06 -0.00 -0.01 0.01 28 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 29 6 0.02 -0.07 -0.01 -0.00 0.00 0.00 -0.01 0.04 0.01 30 6 0.00 0.03 -0.03 0.00 0.00 -0.01 0.00 0.05 -0.06 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 0.00 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 0.01 0.00 37 1 0.00 0.00 -0.00 0.01 0.03 -0.02 -0.00 -0.00 0.00 38 1 0.01 -0.06 -0.01 0.11 -0.46 -0.05 -0.01 0.05 0.01 39 1 0.00 0.02 -0.03 -0.04 -0.54 0.68 0.00 0.06 -0.07 40 1 -0.18 0.83 0.10 0.01 -0.05 -0.01 0.11 -0.48 -0.06 41 1 -0.02 -0.31 0.39 -0.00 -0.06 0.07 -0.04 -0.53 0.67 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 -- 3249.1477 3251.7251 3289.6841 Red. masses -- 1.0913 1.0879 1.0974 Frc consts -- 6.7881 6.7772 6.9974 IR Inten -- 3.3748 12.2174 3.7967 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 0.01 0.04 -0.08 12 6 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.01 -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 -0.09 -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 0.00 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 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.10 -0.48 0.86 33 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.08 0.04 34 1 0.02 1.00 0.02 0.00 0.04 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 -0.04 -0.00 0.01 0.99 0.11 -0.00 -0.00 -0.00 37 1 0.00 0.00 -0.00 -0.00 -0.01 0.01 -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 0.01 0.02 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 -- 3296.4794 3309.6571 3826.9182 Red. masses -- 1.0925 1.0999 1.0662 Frc consts -- 6.9950 7.0984 9.1998 IR Inten -- 17.9514 0.9778 40.9380 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 0.98 0.18 0.05 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 0.01 -0.01 0.00 0.00 0.00 12 6 -0.00 -0.00 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 -0.01 -0.07 0.05 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 -0.00 -0.00 0.00 -0.01 -0.04 0.08 -0.00 0.00 -0.00 33 1 0.00 0.00 -0.00 0.09 0.87 -0.47 -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 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 37 1 0.16 0.80 -0.57 -0.00 -0.00 0.00 -0.00 -0.00 0.00 38 1 -0.01 0.05 0.01 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 -- 5300.29921******************** X -0.20132 -0.58995 0.78194 Y 0.01222 0.79671 0.60424 Z 0.97945 -0.13120 0.15319 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.01634 0.00278 0.00264 Rotational constants (GHZ): 0.34050 0.05788 0.05504 Zero-point vibrational energy 801953.8 (Joules/Mol) 191.67156 (Kcal/Mol) Warning -- explicit consideration of 41 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 17.95 20.24 40.64 44.48 59.23 (Kelvin) 66.78 85.31 106.94 130.04 146.32 184.92 199.59 230.20 234.49 258.37 275.58 322.04 355.65 399.38 412.17 421.34 448.93 495.15 514.68 537.28 575.28 583.67 593.12 632.05 653.51 668.01 698.62 719.15 765.50 781.38 800.34 810.99 818.71 830.66 836.23 858.39 906.47 941.92 956.48 969.64 971.54 998.67 1004.48 1050.39 1064.62 1126.98 1130.31 1134.30 1151.95 1213.76 1221.61 1227.79 1237.16 1250.58 1256.14 1282.34 1300.13 1306.86 1352.13 1366.45 1406.49 1407.54 1440.91 1443.95 1487.29 1493.70 1497.66 1515.32 1586.84 1662.22 1691.77 1699.22 1727.09 1749.00 1749.73 1788.07 1791.15 1805.15 1826.17 1836.64 1862.97 1883.39 1912.93 1918.32 1933.40 1957.58 1970.80 1980.04 2001.49 2007.97 2055.19 2066.04 2108.88 2113.23 2142.58 2153.20 2159.64 2243.10 2264.09 2270.34 2281.93 2343.14 2383.90 2419.80 3404.52 4488.44 4572.44 4627.64 4637.03 4649.15 4662.37 4671.03 4674.80 4678.51 4733.12 4742.90 4761.86 5506.08 Zero-point correction= 0.305448 (Hartree/Particle) Thermal correction to Energy= 0.330464 Thermal correction to Enthalpy= 0.331408 Thermal correction to Gibbs Free Energy= 0.246207 Sum of electronic and zero-point Energies= -1753.272131 Sum of electronic and thermal Energies= -1753.247116 Sum of electronic and thermal Enthalpies= -1753.246171 Sum of electronic and thermal Free Energies= -1753.331373 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 207.369 95.520 179.321 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 44.003 Rotational 0.889 2.981 36.936 Vibrational 205.592 89.558 98.382 Vibration 1 0.593 1.987 7.572 Vibration 2 0.593 1.986 7.333 Vibration 3 0.593 1.984 5.949 Vibration 4 0.594 1.984 5.770 Vibration 5 0.594 1.981 5.202 Vibration 6 0.595 1.979 4.964 Vibration 7 0.597 1.974 4.481 Vibration 8 0.599 1.966 4.035 Vibration 9 0.602 1.956 3.652 Vibration 10 0.604 1.948 3.421 Vibration 11 0.611 1.925 2.968 Vibration 12 0.614 1.915 2.821 Vibration 13 0.622 1.891 2.550 Vibration 14 0.623 1.888 2.515 Vibration 15 0.629 1.867 2.333 Vibration 16 0.634 1.852 2.213 Vibration 17 0.649 1.805 1.928 Vibration 18 0.661 1.767 1.751 Vibration 19 0.679 1.715 1.549 Vibration 20 0.684 1.699 1.495 Vibration 21 0.688 1.687 1.457 Vibration 22 0.700 1.651 1.352 Vibration 23 0.723 1.587 1.193 Vibration 24 0.733 1.559 1.132 Vibration 25 0.745 1.527 1.066 Vibration 26 0.766 1.470 0.963 Vibration 27 0.771 1.458 0.942 Vibration 28 0.776 1.444 0.919 Vibration 29 0.799 1.384 0.829 Vibration 30 0.813 1.352 0.783 Vibration 31 0.822 1.329 0.754 Vibration 32 0.842 1.282 0.695 Vibration 33 0.855 1.250 0.659 Vibration 34 0.887 1.179 0.583 Vibration 35 0.898 1.155 0.559 Vibration 36 0.912 1.126 0.531 Vibration 37 0.919 1.110 0.517 Vibration 38 0.925 1.098 0.506 Vibration 39 0.934 1.080 0.490 Vibration 40 0.938 1.072 0.483 Vibration 41 0.954 1.039 0.456 Q Log10(Q) Ln(Q) Total Bot 0.566162-113 -113.247059 -260.760990 Total V=0 0.177492D+28 27.249179 62.743553 Vib (Bot) 0.632616-129 -129.198860 -297.491368 Vib (Bot) 1 0.166071D+02 1.220295 2.809832 Vib (Bot) 2 0.147294D+02 1.168185 2.689845 Vib (Bot) 3 0.733154D+01 0.865195 1.992185 Vib (Bot) 4 0.669655D+01 0.825851 1.901593 Vib (Bot) 5 0.502531D+01 0.701163 1.614486 Vib (Bot) 6 0.445511D+01 0.648859 1.494053 Vib (Bot) 7 0.348309D+01 0.541964 1.247919 Vib (Bot) 8 0.277305D+01 0.442957 1.019947 Vib (Bot) 9 0.227473D+01 0.356930 0.821862 Vib (Bot) 10 0.201729D+01 0.304769 0.701756 Vib (Bot) 11 0.158674D+01 0.200505 0.461681 Vib (Bot) 12 0.146629D+01 0.166220 0.382737 Vib (Bot) 13 0.126359D+01 0.101605 0.233954 Vib (Bot) 14 0.123930D+01 0.093175 0.214544 Vib (Bot) 15 0.111864D+01 0.048692 0.112116 Vib (Bot) 16 0.104433D+01 0.018838 0.043376 Vib (Bot) 17 0.882286D+00 -0.054390 -0.125239 Vib (Bot) 18 0.790616D+00 -0.102034 -0.234943 Vib (Bot) 19 0.693512D+00 -0.158946 -0.365987 Vib (Bot) 20 0.668831D+00 -0.174684 -0.402224 Vib (Bot) 21 0.652006D+00 -0.185749 -0.427702 Vib (Bot) 22 0.605317D+00 -0.218017 -0.502003 Vib (Bot) 23 0.538129D+00 -0.269114 -0.619658 Vib (Bot) 24 0.513157D+00 -0.289750 -0.667174 Vib (Bot) 25 0.486388D+00 -0.313018 -0.720749 Vib (Bot) 26 0.445825D+00 -0.350836 -0.807829 Vib (Bot) 27 0.437529D+00 -0.358993 -0.826613 Vib (Bot) 28 0.428458D+00 -0.368092 -0.847563 Vib (Bot) 29 0.393741D+00 -0.404789 -0.932061 Vib (Bot) 30 0.376253D+00 -0.424520 -0.977493 Vib (Bot) 31 0.365040D+00 -0.437660 -1.007749 Vib (Bot) 32 0.342791D+00 -0.464971 -1.070634 Vib (Bot) 33 0.328860D+00 -0.482988 -1.112122 Vib (Bot) 34 0.300014D+00 -0.522858 -1.203925 Vib (Bot) 35 0.290878D+00 -0.536290 -1.234852 Vib (Bot) 36 0.280417D+00 -0.552195 -1.271476 Vib (Bot) 37 0.274751D+00 -0.561060 -1.291889 Vib (Bot) 38 0.270729D+00 -0.567464 -1.306635 Vib (Bot) 39 0.264644D+00 -0.577338 -1.329370 Vib (Bot) 40 0.261861D+00 -0.581929 -1.339941 Vib (Bot) 41 0.251152D+00 -0.600063 -1.381697 Vib (V=0) 0.198326D+12 11.297379 26.013176 Vib (V=0) 1 0.171147D+02 1.233368 2.839935 Vib (V=0) 2 0.152379D+02 1.182925 2.723785 Vib (V=0) 3 0.784857D+01 0.894790 2.060331 Vib (V=0) 4 0.721519D+01 0.858248 1.976189 Vib (V=0) 5 0.555012D+01 0.744302 1.713819 Vib (V=0) 6 0.498308D+01 0.697498 1.606049 Vib (V=0) 7 0.401879D+01 0.604095 1.390981 Vib (V=0) 8 0.331776D+01 0.520845 1.199291 Vib (V=0) 9 0.282904D+01 0.451638 1.039936 Vib (V=0) 10 0.257833D+01 0.411339 0.947143 Vib (V=0) 11 0.216365D+01 0.335187 0.771798 Vib (V=0) 12 0.204920D+01 0.311584 0.717448 Vib (V=0) 13 0.185892D+01 0.269260 0.619993 Vib (V=0) 14 0.183636D+01 0.263958 0.607785 Vib (V=0) 15 0.172530D+01 0.236865 0.545401 Vib (V=0) 16 0.165785D+01 0.219546 0.505524 Vib (V=0) 17 0.151411D+01 0.180159 0.414831 Vib (V=0) 18 0.143545D+01 0.156989 0.361481 Vib (V=0) 19 0.135496D+01 0.131927 0.303773 Vib (V=0) 20 0.133507D+01 0.125503 0.288980 Vib (V=0) 21 0.132165D+01 0.121117 0.278882 Vib (V=0) 22 0.128512D+01 0.108943 0.250850 Vib (V=0) 23 0.123456D+01 0.091513 0.210717 Vib (V=0) 24 0.121647D+01 0.085102 0.195954 Vib (V=0) 25 0.119755D+01 0.078293 0.180276 Vib (V=0) 26 0.116990D+01 0.068147 0.156914 Vib (V=0) 27 0.116440D+01 0.066103 0.152209 Vib (V=0) 28 0.115846D+01 0.063883 0.147096 Vib (V=0) 29 0.113642D+01 0.055539 0.127884 Vib (V=0) 30 0.112575D+01 0.051443 0.118452 Vib (V=0) 31 0.111908D+01 0.048859 0.112503 Vib (V=0) 32 0.110622D+01 0.043842 0.100951 Vib (V=0) 33 0.109846D+01 0.040783 0.093905 Vib (V=0) 34 0.108310D+01 0.034670 0.079830 Vib (V=0) 35 0.107845D+01 0.032802 0.075529 Vib (V=0) 36 0.107327D+01 0.030707 0.070706 Vib (V=0) 37 0.107052D+01 0.029593 0.068141 Vib (V=0) 38 0.106859D+01 0.028811 0.066340 Vib (V=0) 39 0.106572D+01 0.027642 0.063648 Vib (V=0) 40 0.106442D+01 0.027114 0.062431 Vib (V=0) 41 0.105953D+01 0.025115 0.057828 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.339627D+09 8.531002 19.643358 Rotational 0.263511D+08 7.420798 17.087019 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000627 0.000000005 -0.000000025 2 9 -0.000000616 -0.000000464 0.000000252 3 9 -0.000000829 0.000000228 -0.000000065 4 8 0.000000175 0.000000153 -0.000000083 5 1 0.000000218 -0.000000074 0.000000025 6 7 -0.000000306 0.000000683 -0.000000321 7 7 -0.000000650 0.000000671 -0.000000302 8 7 -0.000000312 0.000000628 -0.000000300 9 7 0.000000193 -0.000000090 0.000000022 10 7 0.000000685 -0.000000641 0.000000286 11 6 -0.000000630 0.000000700 -0.000000315 12 6 -0.000000110 0.000000630 -0.000000310 13 6 -0.000000217 0.000000552 -0.000000253 14 6 -0.000000139 0.000000196 -0.000000087 15 6 -0.000000436 0.000000007 0.000000023 16 6 -0.000000379 -0.000000153 0.000000105 17 6 -0.000000668 -0.000000296 0.000000188 18 6 -0.000001000 -0.000000301 0.000000195 19 6 -0.000001037 -0.000000102 0.000000120 20 6 -0.000000784 0.000000016 0.000000023 21 6 -0.000000104 0.000000098 -0.000000030 22 6 0.000000206 0.000000006 -0.000000030 23 6 0.000000782 -0.000000131 0.000000015 24 6 0.000000513 -0.000000153 0.000000051 25 6 0.000000553 -0.000000256 0.000000109 26 6 0.000000884 -0.000000280 0.000000099 27 6 0.000000917 -0.000000367 0.000000149 28 6 0.000000620 -0.000000453 0.000000204 29 6 0.000000287 -0.000000437 0.000000213 30 6 0.000000255 -0.000000331 0.000000158 31 6 0.000000668 -0.000000573 0.000000205 32 1 -0.000000863 0.000000738 -0.000000323 33 1 0.000000169 0.000000608 -0.000000312 34 1 -0.000000138 -0.000000157 0.000000085 35 1 -0.000001199 -0.000000443 0.000000282 36 1 -0.000000337 0.000000091 -0.000000034 37 1 0.000001056 -0.000000176 0.000000033 38 1 0.000001118 -0.000000229 0.000000057 39 1 0.000001176 -0.000000403 0.000000136 40 1 0.000000062 -0.000000491 0.000000237 41 1 0.000000002 -0.000000306 0.000000154 42 1 -0.000000432 0.000000618 -0.000000290 43 1 0.000000017 0.000000681 -0.000000345 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001199 RMS 0.000000445 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000042 RMS 0.000000005 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 --- 0.00070 0.00247 0.00468 0.00540 0.00619 Eigenvalues --- 0.00804 0.01116 0.01255 0.01481 0.01537 Eigenvalues --- 0.01571 0.01622 0.01732 0.01820 0.01840 Eigenvalues --- 0.01940 0.01988 0.02269 0.02325 0.02335 Eigenvalues --- 0.02423 0.02500 0.02615 0.02624 0.02723 Eigenvalues --- 0.02732 0.02844 0.03045 0.03276 0.03482 Eigenvalues --- 0.03742 0.04255 0.04293 0.04664 0.05466 Eigenvalues --- 0.05586 0.05807 0.06339 0.06453 0.07237 Eigenvalues --- 0.07347 0.07815 0.08144 0.09952 0.10743 Eigenvalues --- 0.10793 0.11011 0.11407 0.11495 0.11800 Eigenvalues --- 0.11856 0.11924 0.12001 0.12695 0.12818 Eigenvalues --- 0.13600 0.14527 0.15474 0.15602 0.16268 Eigenvalues --- 0.17653 0.17692 0.18364 0.18469 0.19026 Eigenvalues --- 0.19359 0.19599 0.19905 0.20760 0.21479 Eigenvalues --- 0.21710 0.22975 0.23584 0.24584 0.26116 Eigenvalues --- 0.27092 0.27119 0.28700 0.28900 0.29887 Eigenvalues --- 0.31490 0.31712 0.33018 0.34679 0.34810 Eigenvalues --- 0.35400 0.35529 0.35895 0.36521 0.36796 Eigenvalues --- 0.36804 0.36917 0.36997 0.37324 0.37379 Eigenvalues --- 0.37531 0.37941 0.38110 0.38434 0.38708 Eigenvalues --- 0.39206 0.40626 0.41452 0.41865 0.43365 Eigenvalues --- 0.43478 0.43705 0.44628 0.46533 0.47137 Eigenvalues --- 0.47453 0.47676 0.48191 0.49883 0.51587 Eigenvalues --- 0.52195 0.52699 0.52943 0.53649 0.54657 Eigenvalues --- 0.58355 0.62930 1.26289 Angle between quadratic step and forces= 77.99 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000663 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36467 -0.00000 0.00000 0.00000 0.00000 3.36467 R2 3.20294 -0.00000 0.00000 0.00000 0.00000 3.20294 R3 2.54163 0.00000 0.00000 0.00000 0.00000 2.54163 R4 2.57978 0.00000 0.00000 0.00000 0.00000 2.57978 R5 1.82667 -0.00000 0.00000 0.00000 0.00000 1.82667 R6 2.66967 -0.00000 0.00000 0.00000 0.00000 2.66967 R7 2.56921 0.00000 0.00000 0.00000 0.00000 2.56921 R8 2.49185 -0.00000 0.00000 -0.00000 -0.00000 2.49185 R9 2.55390 0.00000 0.00000 0.00000 0.00000 2.55390 R10 2.49437 -0.00000 0.00000 -0.00000 -0.00000 2.49437 R11 2.54709 0.00000 0.00000 0.00000 0.00000 2.54709 R12 2.71686 0.00000 0.00000 0.00000 0.00000 2.71686 R13 2.53071 -0.00000 0.00000 0.00000 0.00000 2.53071 R14 2.53788 0.00000 0.00000 -0.00000 -0.00000 2.53788 R15 2.19713 0.00000 0.00000 0.00000 0.00000 2.19713 R16 2.04318 0.00000 0.00000 0.00000 0.00000 2.04318 R17 2.04030 -0.00000 0.00000 -0.00000 -0.00000 2.04030 R18 2.92436 0.00000 0.00000 0.00000 0.00000 2.92436 R19 2.05596 -0.00000 0.00000 -0.00000 -0.00000 2.05596 R20 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R21 2.96059 -0.00000 0.00000 -0.00000 -0.00000 2.96059 R22 2.78450 -0.00000 0.00000 0.00000 0.00000 2.78450 R23 2.64056 -0.00000 0.00000 -0.00000 -0.00000 2.64056 R24 2.63711 0.00000 0.00000 -0.00000 -0.00000 2.63711 R25 2.62504 0.00000 0.00000 0.00000 0.00000 2.62504 R26 2.04743 -0.00000 0.00000 -0.00000 -0.00000 2.04743 R27 2.64661 0.00000 0.00000 -0.00000 -0.00000 2.64661 R28 2.59917 0.00000 0.00000 0.00000 0.00000 2.59917 R29 2.05858 0.00000 0.00000 0.00000 0.00000 2.05858 R30 2.57964 0.00000 0.00000 0.00000 0.00000 2.57964 R31 2.61851 -0.00000 0.00000 -0.00000 -0.00000 2.61851 R32 2.04941 -0.00000 0.00000 -0.00000 -0.00000 2.04941 R33 2.64090 0.00000 0.00000 -0.00000 -0.00000 2.64090 R34 2.04454 0.00000 0.00000 0.00000 0.00000 2.04454 R35 2.77745 0.00000 0.00000 -0.00000 -0.00000 2.77745 R36 2.64915 -0.00000 0.00000 -0.00000 -0.00000 2.64915 R37 2.65030 -0.00000 0.00000 -0.00000 -0.00000 2.65030 R38 2.62025 -0.00000 0.00000 0.00000 0.00000 2.62025 R39 2.05102 0.00000 0.00000 0.00000 0.00000 2.05102 R40 2.64909 -0.00000 0.00000 -0.00000 -0.00000 2.64909 R41 2.05043 -0.00000 0.00000 -0.00000 -0.00000 2.05043 R42 2.64974 -0.00000 0.00000 -0.00000 -0.00000 2.64974 R43 2.70237 -0.00000 0.00000 -0.00000 -0.00000 2.70237 R44 2.61925 -0.00000 0.00000 -0.00000 -0.00000 2.61925 R45 2.05065 -0.00000 0.00000 -0.00000 -0.00000 2.05065 R46 2.04986 -0.00000 0.00000 0.00000 0.00000 2.04986 A1 1.55088 0.00000 0.00000 0.00000 0.00000 1.55088 A2 1.89524 0.00000 0.00000 -0.00000 -0.00000 1.89524 A3 1.78660 0.00000 0.00000 0.00000 0.00000 1.78660 A4 1.78365 -0.00000 0.00000 -0.00000 -0.00000 1.78365 A5 1.91622 0.00000 0.00000 0.00000 0.00000 1.91622 A6 2.10568 0.00000 0.00000 0.00000 0.00000 2.10568 A7 2.25146 -0.00000 0.00000 0.00000 0.00000 2.25146 A8 1.95749 0.00000 0.00000 -0.00000 -0.00000 1.95749 A9 2.01258 -0.00000 0.00000 -0.00000 -0.00000 2.01258 A10 2.15013 0.00000 0.00000 0.00000 0.00000 2.15013 A11 2.12044 0.00000 0.00000 -0.00000 -0.00000 2.12044 A12 1.92559 -0.00000 0.00000 -0.00000 -0.00000 1.92559 A13 2.21851 0.00000 0.00000 0.00000 0.00000 2.21851 A14 2.13909 0.00000 0.00000 -0.00000 -0.00000 2.13909 A15 1.93319 0.00000 0.00000 0.00000 0.00000 1.93319 A16 1.87950 -0.00000 0.00000 -0.00000 -0.00000 1.87950 A17 1.91873 -0.00000 0.00000 -0.00000 -0.00000 1.91873 A18 1.92682 0.00000 0.00000 -0.00000 -0.00000 1.92682 A19 1.88812 0.00000 0.00000 0.00000 0.00000 1.88812 A20 1.91772 0.00000 0.00000 0.00000 0.00000 1.91772 A21 1.82901 -0.00000 0.00000 -0.00000 -0.00000 1.82901 A22 1.94847 0.00000 0.00000 0.00000 0.00000 1.94847 A23 1.96005 0.00000 0.00000 -0.00000 -0.00000 1.96005 A24 1.90320 0.00000 0.00000 -0.00000 -0.00000 1.90320 A25 1.95910 -0.00000 0.00000 -0.00000 -0.00000 1.95910 A26 1.86495 0.00000 0.00000 0.00000 0.00000 1.86495 A27 2.08487 0.00000 0.00000 0.00000 0.00000 2.08487 A28 2.11724 -0.00000 0.00000 0.00000 0.00000 2.11724 A29 2.07561 -0.00000 0.00000 -0.00000 -0.00000 2.07561 A30 2.08049 0.00000 0.00000 0.00000 0.00000 2.08049 A31 2.13045 0.00000 0.00000 -0.00000 -0.00000 2.13045 A32 2.06967 -0.00000 0.00000 0.00000 0.00000 2.06967 A33 2.07026 -0.00000 0.00000 -0.00000 -0.00000 2.07026 A34 2.09153 0.00000 0.00000 -0.00000 -0.00000 2.09153 A35 2.11986 0.00000 0.00000 0.00000 0.00000 2.11986 A36 2.05289 -0.00000 0.00000 -0.00000 -0.00000 2.05289 A37 2.07557 -0.00000 0.00000 0.00000 0.00000 2.07557 A38 2.15287 0.00000 0.00000 0.00000 0.00000 2.15287 A39 2.12962 -0.00000 0.00000 -0.00000 -0.00000 2.12962 A40 2.06734 -0.00000 0.00000 -0.00000 -0.00000 2.06734 A41 2.11154 -0.00000 0.00000 -0.00000 -0.00000 2.11154 A42 2.10272 0.00000 0.00000 0.00000 0.00000 2.10272 A43 2.22450 -0.00000 0.00000 -0.00000 -0.00000 2.22450 A44 2.04830 0.00000 0.00000 0.00000 0.00000 2.04830 A45 2.01037 0.00000 0.00000 0.00000 0.00000 2.01037 A46 1.96608 -0.00000 0.00000 0.00000 0.00000 1.96608 A47 2.19469 0.00000 0.00000 -0.00000 -0.00000 2.19469 A48 2.12113 -0.00000 0.00000 -0.00000 -0.00000 2.12113 A49 1.94722 -0.00000 0.00000 -0.00000 -0.00000 1.94722 A50 2.10343 0.00000 0.00000 0.00000 0.00000 2.10343 A51 2.23234 0.00000 0.00000 -0.00000 -0.00000 2.23234 A52 2.00303 -0.00000 0.00000 0.00000 0.00000 2.00303 A53 2.09263 0.00000 0.00000 0.00000 0.00000 2.09263 A54 2.18740 -0.00000 0.00000 -0.00000 -0.00000 2.18740 A55 2.12263 -0.00000 0.00000 -0.00000 -0.00000 2.12263 A56 2.07996 0.00000 0.00000 0.00000 0.00000 2.07996 A57 2.08059 -0.00000 0.00000 0.00000 0.00000 2.08059 A58 2.10548 -0.00000 0.00000 -0.00000 -0.00000 2.10548 A59 2.10456 0.00000 0.00000 -0.00000 -0.00000 2.10456 A60 2.07305 -0.00000 0.00000 0.00000 0.00000 2.07305 A61 2.08885 -0.00000 0.00000 -0.00000 -0.00000 2.08885 A62 2.10323 0.00000 0.00000 0.00000 0.00000 2.10323 A63 2.09110 0.00000 0.00000 0.00000 0.00000 2.09110 A64 2.09706 0.00000 0.00000 0.00000 0.00000 2.09706 A65 2.09165 -0.00000 0.00000 -0.00000 -0.00000 2.09165 A66 2.09447 -0.00000 0.00000 -0.00000 -0.00000 2.09447 A67 2.08911 0.00000 0.00000 -0.00000 -0.00000 2.08911 A68 2.09082 -0.00000 0.00000 -0.00000 -0.00000 2.09082 A69 2.10326 -0.00000 0.00000 0.00000 0.00000 2.10326 A70 2.10526 -0.00000 0.00000 -0.00000 -0.00000 2.10526 A71 2.07601 0.00000 0.00000 0.00000 0.00000 2.07601 A72 2.10191 -0.00000 0.00000 0.00000 0.00000 2.10191 A73 3.14049 -0.00000 0.00000 -0.00000 -0.00000 3.14049 A74 3.14111 0.00000 0.00000 -0.00000 -0.00000 3.14111 D1 -0.00590 -0.00000 0.00000 -0.00000 -0.00000 -0.00590 D2 3.08148 -0.00000 0.00000 -0.00000 -0.00000 3.08148 D3 -0.00180 0.00000 0.00000 0.00000 0.00000 -0.00180 D4 3.12015 0.00000 0.00000 -0.00000 -0.00000 3.12015 D5 -2.88422 -0.00000 0.00000 -0.00000 -0.00000 -2.88422 D6 -0.82655 -0.00000 0.00000 -0.00000 -0.00000 -0.82655 D7 1.26768 0.00000 0.00000 -0.00000 -0.00000 1.26768 D8 0.00423 -0.00000 0.00000 -0.00000 -0.00000 0.00423 D9 3.13746 -0.00000 0.00000 0.00000 0.00000 3.13746 D10 -0.01248 0.00000 0.00000 0.00000 0.00000 -0.01248 D11 3.12824 0.00000 0.00000 -0.00000 -0.00000 3.12824 D12 -0.01310 -0.00000 0.00000 0.00000 0.00000 -0.01310 D13 -3.01747 -0.00000 0.00000 -0.00000 -0.00000 -3.01747 D14 0.00548 0.00000 0.00000 -0.00000 -0.00000 0.00548 D15 -3.12790 -0.00000 0.00000 -0.00000 -0.00000 -3.12790 D16 0.01699 -0.00000 0.00000 -0.00000 -0.00000 0.01699 D17 -3.12378 0.00000 0.00000 0.00000 0.00000 -3.12378 D18 3.00656 0.00000 0.00000 0.00000 0.00000 3.00656 D19 -0.13420 0.00000 0.00000 0.00000 0.00000 -0.13420 D20 1.73596 0.00000 0.00000 0.00000 0.00000 1.73596 D21 -0.37253 -0.00000 0.00000 0.00000 0.00000 -0.37253 D22 -2.46149 0.00000 0.00000 0.00000 0.00000 -2.46149 D23 -1.23925 0.00000 0.00000 0.00000 0.00000 -1.23925 D24 2.93544 -0.00000 0.00000 0.00000 0.00000 2.93544 D25 0.84649 0.00000 0.00000 0.00000 0.00000 0.84649 D26 0.01223 0.00000 0.00000 0.00000 0.00000 0.01223 D27 -3.07774 0.00000 0.00000 0.00000 0.00000 -3.07774 D28 -0.01394 -0.00000 0.00000 -0.00000 -0.00000 -0.01394 D29 -3.13882 -0.00000 0.00000 0.00000 0.00000 -3.13882 D30 1.20749 -0.00000 0.00000 -0.00000 -0.00000 1.20749 D31 -0.88075 -0.00000 0.00000 -0.00000 -0.00000 -0.88075 D32 -2.94379 -0.00000 0.00000 -0.00000 -0.00000 -2.94380 D33 -2.99549 0.00000 0.00000 -0.00000 -0.00000 -2.99549 D34 1.19945 -0.00000 0.00000 -0.00000 -0.00000 1.19945 D35 -0.86359 -0.00000 0.00000 -0.00000 -0.00000 -0.86359 D36 -0.89654 0.00000 0.00000 -0.00000 -0.00000 -0.89654 D37 -2.98478 0.00000 0.00000 -0.00000 -0.00000 -2.98478 D38 1.23536 0.00000 0.00000 -0.00000 -0.00000 1.23536 D39 -0.08885 -0.00000 0.00000 -0.00000 -0.00000 -0.08885 D40 -3.11704 0.00000 0.00000 -0.00000 -0.00000 -3.11704 D41 1.92375 -0.00000 0.00000 -0.00000 -0.00000 1.92375 D42 -1.10445 0.00000 0.00000 -0.00000 -0.00000 -1.10445 D43 -2.23815 -0.00000 0.00000 -0.00000 -0.00000 -2.23815 D44 1.01684 -0.00000 0.00000 -0.00000 -0.00000 1.01684 D45 0.12701 0.00000 0.00000 0.00000 0.00000 0.12701 D46 -3.00812 0.00000 0.00000 0.00000 0.00000 -3.00812 D47 -1.92854 0.00000 0.00000 0.00000 0.00000 -1.92854 D48 1.21951 0.00000 0.00000 0.00000 0.00000 1.21951 D49 2.26910 0.00000 0.00000 0.00000 0.00000 2.26910 D50 -0.86603 0.00000 0.00000 0.00000 0.00000 -0.86603 D51 -3.05816 0.00000 0.00000 0.00000 0.00000 -3.05815 D52 0.00511 0.00000 0.00000 0.00000 0.00000 0.00511 D53 -0.02724 0.00000 0.00000 0.00000 0.00000 -0.02724 D54 3.03602 -0.00000 0.00000 0.00000 0.00000 3.03602 D55 0.02780 0.00000 0.00000 -0.00000 -0.00000 0.02780 D56 3.10953 -0.00000 0.00000 -0.00000 -0.00000 3.10953 D57 -3.00098 0.00000 0.00000 -0.00000 -0.00000 -3.00098 D58 0.08074 -0.00000 0.00000 -0.00000 -0.00000 0.08074 D59 3.13975 -0.00000 0.00000 -0.00000 -0.00000 3.13975 D60 -0.06131 0.00000 0.00000 0.00000 0.00000 -0.06131 D61 0.07375 -0.00000 0.00000 -0.00000 -0.00000 0.07375 D62 -3.12731 0.00000 0.00000 0.00000 0.00000 -3.12731 D63 -3.10652 0.00000 0.00000 -0.00000 -0.00000 -3.10652 D64 0.09826 0.00000 0.00000 -0.00000 -0.00000 0.09826 D65 0.09526 -0.00000 0.00000 -0.00000 -0.00000 0.09526 D66 -2.98314 -0.00000 0.00000 -0.00000 -0.00000 -2.98314 D67 -0.04112 0.00000 0.00000 0.00000 0.00000 -0.04112 D68 3.03426 0.00000 0.00000 0.00000 0.00000 3.03426 D69 3.03389 -0.00000 0.00000 0.00000 0.00000 3.03389 D70 -0.04630 0.00000 0.00000 0.00000 0.00000 -0.04630 D71 0.07531 0.00000 0.00000 -0.00000 -0.00000 0.07531 D72 -3.12499 -0.00000 0.00000 -0.00000 -0.00000 -3.12499 D73 -3.07262 0.00000 0.00000 0.00000 0.00000 -3.07262 D74 0.01026 0.00000 0.00000 -0.00000 -0.00000 0.01026 D75 0.00932 -0.00000 0.00000 0.00000 0.00000 0.00932 D76 3.13315 0.00000 0.00000 -0.00000 -0.00000 3.13315 D77 -3.11081 -0.00000 0.00000 0.00000 0.00000 -3.11081 D78 0.01301 0.00000 0.00000 0.00000 0.00000 0.01301 D79 -2.96998 0.00000 0.00000 0.00001 0.00001 -2.96997 D80 0.16967 0.00000 0.00000 0.00001 0.00001 0.16968 D81 0.19023 0.00000 0.00000 0.00001 0.00001 0.19023 D82 -2.95332 0.00000 0.00000 0.00001 0.00001 -2.95331 D83 -3.13669 -0.00000 0.00000 0.00000 0.00000 -3.13669 D84 0.01976 0.00000 0.00000 0.00000 0.00000 0.01976 D85 0.00685 -0.00000 0.00000 0.00000 0.00000 0.00685 D86 -3.11989 0.00000 0.00000 0.00000 0.00000 -3.11989 D87 3.13706 0.00000 0.00000 -0.00000 -0.00000 3.13706 D88 -0.00283 0.00000 0.00000 -0.00000 -0.00000 -0.00283 D89 -0.00643 -0.00000 0.00000 -0.00000 -0.00000 -0.00643 D90 3.13686 0.00000 0.00000 -0.00000 -0.00000 3.13686 D91 -0.00241 0.00000 0.00000 0.00000 0.00000 -0.00241 D92 -3.13883 0.00000 0.00000 0.00000 0.00000 -3.13883 D93 3.12459 -0.00000 0.00000 -0.00000 -0.00000 3.12459 D94 -0.01183 -0.00000 0.00000 -0.00000 -0.00000 -0.01183 D95 -0.00253 -0.00000 0.00000 -0.00000 -0.00000 -0.00253 D96 3.14151 -0.00000 0.00000 -0.00000 -0.00000 3.14151 D97 3.13393 -0.00000 0.00000 -0.00000 -0.00000 3.13393 D98 -0.00522 -0.00000 0.00000 -0.00000 -0.00000 -0.00522 D99 0.00293 -0.00000 0.00000 0.00000 0.00000 0.00293 D100 -3.14033 -0.00000 0.00000 0.00000 0.00000 -3.14033 D101 -3.14111 -0.00000 0.00000 0.00000 0.00000 -3.14111 D102 -0.00118 -0.00000 0.00000 -0.00000 -0.00000 -0.00118 D103 0.00159 0.00000 0.00000 0.00000 0.00000 0.00159 D104 3.14145 0.00000 0.00000 0.00000 0.00000 3.14145 D105 -3.13832 0.00000 0.00000 0.00000 0.00000 -3.13832 D106 0.00154 -0.00000 0.00000 0.00000 0.00000 0.00154 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000040 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-1.602133D-13 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,22) 1.7805 -DE/DX = 0.0 ! ! R2 R(1,23) 1.6949 -DE/DX = 0.0 ! ! R3 R(2,17) 1.345 -DE/DX = 0.0 ! ! R4 R(3,20) 1.3652 -DE/DX = 0.0 ! ! R5 R(4,5) 0.9666 -DE/DX = 0.0 ! ! R6 R(4,14) 1.4127 -DE/DX = 0.0 ! ! R7 R(6,11) 1.3596 -DE/DX = 0.0 ! ! R8 R(6,12) 1.3186 -DE/DX = 0.0 ! ! R9 R(7,8) 1.3515 -DE/DX = 0.0 ! ! R10 R(7,11) 1.32 -DE/DX = 0.0 ! ! R11 R(8,12) 1.3479 -DE/DX = 0.0 ! ! R12 R(8,13) 1.4377 -DE/DX = 0.0 ! ! R13 R(9,22) 1.3392 -DE/DX = 0.0 ! ! R14 R(9,24) 1.343 -DE/DX = 0.0 ! ! R15 R(10,31) 1.1627 -DE/DX = 0.0 ! ! R16 R(11,32) 1.0812 -DE/DX = 0.0 ! ! R17 R(12,33) 1.0797 -DE/DX = 0.0 ! ! R18 R(13,14) 1.5475 -DE/DX = 0.0 ! ! R19 R(13,42) 1.088 -DE/DX = 0.0 ! ! R20 R(13,43) 1.093 -DE/DX = 0.0 ! ! R21 R(14,15) 1.5667 -DE/DX = 0.0 ! ! R22 R(14,21) 1.4735 -DE/DX = 0.0 ! ! R23 R(15,16) 1.3973 -DE/DX = 0.0 ! ! R24 R(15,20) 1.3955 -DE/DX = 0.0 ! ! R25 R(16,17) 1.3891 -DE/DX = 0.0 ! ! R26 R(16,34) 1.0835 -DE/DX = 0.0 ! ! R27 R(17,18) 1.4005 -DE/DX = 0.0 ! ! R28 R(18,19) 1.3754 -DE/DX = 0.0 ! ! R29 R(18,35) 1.0894 -DE/DX = 0.0 ! ! R30 R(19,20) 1.3651 -DE/DX = 0.0 ! ! R31 R(21,22) 1.3857 -DE/DX = 0.0 ! ! R32 R(21,36) 1.0845 -DE/DX = 0.0 ! ! R33 R(23,24) 1.3975 -DE/DX = 0.0 ! ! R34 R(23,37) 1.0819 -DE/DX = 0.0 ! ! R35 R(24,25) 1.4698 -DE/DX = 0.0 ! ! R36 R(25,26) 1.4019 -DE/DX = 0.0 ! ! R37 R(25,30) 1.4025 -DE/DX = 0.0 ! ! R38 R(26,27) 1.3866 -DE/DX = 0.0 ! ! R39 R(26,38) 1.0854 -DE/DX = 0.0 ! ! R40 R(27,28) 1.4018 -DE/DX = 0.0 ! ! R41 R(27,39) 1.085 -DE/DX = 0.0 ! ! R42 R(28,29) 1.4022 -DE/DX = 0.0 ! ! R43 R(28,31) 1.43 -DE/DX = 0.0 ! ! R44 R(29,30) 1.386 -DE/DX = 0.0 ! ! R45 R(29,40) 1.0852 -DE/DX = 0.0 ! ! R46 R(30,41) 1.0847 -DE/DX = 0.0 ! ! A1 A(22,1,23) 88.8589 -DE/DX = 0.0 ! ! A2 A(5,4,14) 108.5893 -DE/DX = 0.0 ! ! A3 A(11,6,12) 102.3648 -DE/DX = 0.0 ! ! A4 A(8,7,11) 102.1955 -DE/DX = 0.0 ! ! A5 A(7,8,12) 109.7911 -DE/DX = 0.0 ! ! A6 A(7,8,13) 120.6463 -DE/DX = 0.0 ! ! A7 A(12,8,13) 128.9994 -DE/DX = 0.0 ! ! A8 A(22,9,24) 112.1557 -DE/DX = 0.0 ! ! A9 A(6,11,7) 115.3126 -DE/DX = 0.0 ! ! A10 A(6,11,32) 123.1934 -DE/DX = 0.0 ! ! A11 A(7,11,32) 121.4922 -DE/DX = 0.0 ! ! A12 A(6,12,8) 110.3279 -DE/DX = 0.0 ! ! A13 A(6,12,33) 127.1113 -DE/DX = 0.0 ! ! A14 A(8,12,33) 122.5607 -DE/DX = 0.0 ! ! A15 A(8,13,14) 110.7637 -DE/DX = 0.0 ! ! A16 A(8,13,42) 107.6876 -DE/DX = 0.0 ! ! A17 A(8,13,43) 109.935 -DE/DX = 0.0 ! ! A18 A(14,13,42) 110.3985 -DE/DX = 0.0 ! ! A19 A(14,13,43) 108.1816 -DE/DX = 0.0 ! ! A20 A(42,13,43) 109.8771 -DE/DX = 0.0 ! ! A21 A(4,14,13) 104.7944 -DE/DX = 0.0 ! ! A22 A(4,14,15) 111.6389 -DE/DX = 0.0 ! ! A23 A(4,14,21) 112.3026 -DE/DX = 0.0 ! ! A24 A(13,14,15) 109.0453 -DE/DX = 0.0 ! ! A25 A(13,14,21) 112.2483 -DE/DX = 0.0 ! ! A26 A(15,14,21) 106.8537 -DE/DX = 0.0 ! ! A27 A(14,15,16) 119.4542 -DE/DX = 0.0 ! ! A28 A(14,15,20) 121.3087 -DE/DX = 0.0 ! ! A29 A(16,15,20) 118.9238 -DE/DX = 0.0 ! ! A30 A(15,16,17) 119.2031 -DE/DX = 0.0 ! ! A31 A(15,16,34) 122.0655 -DE/DX = 0.0 ! ! A32 A(17,16,34) 118.5832 -DE/DX = 0.0 ! ! A33 A(2,17,16) 118.6173 -DE/DX = 0.0 ! ! A34 A(2,17,18) 119.836 -DE/DX = 0.0 ! ! A35 A(16,17,18) 121.4592 -DE/DX = 0.0 ! ! A36 A(17,18,19) 117.6221 -DE/DX = 0.0 ! ! A37 A(17,18,35) 118.9214 -DE/DX = 0.0 ! ! A38 A(19,18,35) 123.3503 -DE/DX = 0.0 ! ! A39 A(18,19,20) 122.0184 -DE/DX = 0.0 ! ! A40 A(3,20,15) 118.4499 -DE/DX = 0.0 ! ! A41 A(3,20,19) 120.9824 -DE/DX = 0.0 ! ! A42 A(15,20,19) 120.477 -DE/DX = 0.0 ! ! A43 A(14,21,22) 127.4546 -DE/DX = 0.0 ! ! A44 A(14,21,36) 117.3588 -DE/DX = 0.0 ! ! A45 A(22,21,36) 115.1857 -DE/DX = 0.0 ! ! A46 A(1,22,9) 112.6478 -DE/DX = 0.0 ! ! A47 A(1,22,21) 125.7462 -DE/DX = 0.0 ! ! A48 A(9,22,21) 121.532 -DE/DX = 0.0 ! ! A49 A(1,23,24) 111.5674 -DE/DX = 0.0 ! ! A50 A(1,23,37) 120.5176 -DE/DX = 0.0 ! ! A51 A(24,23,37) 127.9038 -DE/DX = 0.0 ! ! A52 A(9,24,23) 114.7649 -DE/DX = 0.0 ! ! A53 A(9,24,25) 119.8987 -DE/DX = 0.0 ! ! A54 A(23,24,25) 125.3287 -DE/DX = 0.0 ! ! A55 A(24,25,26) 121.6178 -DE/DX = 0.0 ! ! A56 A(24,25,30) 119.1731 -DE/DX = 0.0 ! ! A57 A(26,25,30) 119.209 -DE/DX = 0.0 ! ! A58 A(25,26,27) 120.6352 -DE/DX = 0.0 ! ! A59 A(25,26,38) 120.5827 -DE/DX = 0.0 ! ! A60 A(27,26,38) 118.7768 -DE/DX = 0.0 ! ! A61 A(26,27,28) 119.6821 -DE/DX = 0.0 ! ! A62 A(26,27,39) 120.5062 -DE/DX = 0.0 ! ! A63 A(28,27,39) 119.811 -DE/DX = 0.0 ! ! A64 A(27,28,29) 120.1528 -DE/DX = 0.0 ! ! A65 A(27,28,31) 119.8426 -DE/DX = 0.0 ! ! A66 A(29,28,31) 120.0045 -DE/DX = 0.0 ! ! A67 A(28,29,30) 119.6972 -DE/DX = 0.0 ! ! A68 A(28,29,40) 119.795 -DE/DX = 0.0 ! ! A69 A(30,29,40) 120.5078 -DE/DX = 0.0 ! ! A70 A(25,30,29) 120.6224 -DE/DX = 0.0 ! ! A71 A(25,30,41) 118.9467 -DE/DX = 0.0 ! ! A72 A(29,30,41) 120.4308 -DE/DX = 0.0 ! ! A73 L(10,31,28,39,-1) 179.9369 -DE/DX = 0.0 ! ! A74 L(10,31,28,39,-2) 179.9722 -DE/DX = 0.0 ! ! D1 D(23,1,22,9) -0.3381 -DE/DX = 0.0 ! ! D2 D(23,1,22,21) 176.5555 -DE/DX = 0.0 ! ! D3 D(22,1,23,24) -0.1029 -DE/DX = 0.0 ! ! D4 D(22,1,23,37) 178.7712 -DE/DX = 0.0 ! ! D5 D(5,4,14,13) -165.2539 -DE/DX = 0.0 ! ! D6 D(5,4,14,15) -47.3579 -DE/DX = 0.0 ! ! D7 D(5,4,14,21) 72.6326 -DE/DX = 0.0 ! ! D8 D(12,6,11,7) 0.2425 -DE/DX = 0.0 ! ! D9 D(12,6,11,32) 179.7632 -DE/DX = 0.0 ! ! D10 D(11,6,12,8) -0.7153 -DE/DX = 0.0 ! ! D11 D(11,6,12,33) 179.2348 -DE/DX = 0.0 ! ! D12 D(11,7,8,12) -0.7505 -DE/DX = 0.0 ! ! D13 D(11,7,8,13) -172.8884 -DE/DX = 0.0 ! ! D14 D(8,7,11,6) 0.3142 -DE/DX = 0.0 ! ! D15 D(8,7,11,32) -179.2153 -DE/DX = 0.0 ! ! D16 D(7,8,12,6) 0.9733 -DE/DX = 0.0 ! ! D17 D(7,8,12,33) -178.9795 -DE/DX = 0.0 ! ! D18 D(13,8,12,6) 172.2635 -DE/DX = 0.0 ! ! D19 D(13,8,12,33) -7.6893 -DE/DX = 0.0 ! ! D20 D(7,8,13,14) 99.4633 -DE/DX = 0.0 ! ! D21 D(7,8,13,42) -21.3446 -DE/DX = 0.0 ! ! D22 D(7,8,13,43) -141.0329 -DE/DX = 0.0 ! ! D23 D(12,8,13,14) -71.0035 -DE/DX = 0.0 ! ! D24 D(12,8,13,42) 168.1885 -DE/DX = 0.0 ! ! D25 D(12,8,13,43) 48.5002 -DE/DX = 0.0 ! ! D26 D(24,9,22,1) 0.7007 -DE/DX = 0.0 ! ! D27 D(24,9,22,21) -176.3415 -DE/DX = 0.0 ! ! D28 D(22,9,24,23) -0.799 -DE/DX = 0.0 ! ! D29 D(22,9,24,25) -179.841 -DE/DX = 0.0 ! ! D30 D(8,13,14,4) 69.184 -DE/DX = 0.0 ! ! D31 D(8,13,14,15) -50.4633 -DE/DX = 0.0 ! ! D32 D(8,13,14,21) -168.667 -DE/DX = 0.0 ! ! D33 D(42,13,14,4) -171.6291 -DE/DX = 0.0 ! ! D34 D(42,13,14,15) 68.7236 -DE/DX = 0.0 ! ! D35 D(42,13,14,21) -49.4802 -DE/DX = 0.0 ! ! D36 D(43,13,14,4) -51.3678 -DE/DX = 0.0 ! ! D37 D(43,13,14,15) -171.0151 -DE/DX = 0.0 ! ! D38 D(43,13,14,21) 70.7812 -DE/DX = 0.0 ! ! D39 D(4,14,15,16) -5.0908 -DE/DX = 0.0 ! ! D40 D(4,14,15,20) -178.5935 -DE/DX = 0.0 ! ! D41 D(13,14,15,16) 110.2227 -DE/DX = 0.0 ! ! D42 D(13,14,15,20) -63.2801 -DE/DX = 0.0 ! ! D43 D(21,14,15,16) -128.2368 -DE/DX = 0.0 ! ! D44 D(21,14,15,20) 58.2605 -DE/DX = 0.0 ! ! D45 D(4,14,21,22) 7.2773 -DE/DX = 0.0 ! ! D46 D(4,14,21,36) -172.3524 -DE/DX = 0.0 ! ! D47 D(13,14,21,22) -110.4972 -DE/DX = 0.0 ! ! D48 D(13,14,21,36) 69.873 -DE/DX = 0.0 ! ! D49 D(15,14,21,22) 130.0101 -DE/DX = 0.0 ! ! D50 D(15,14,21,36) -49.6197 -DE/DX = 0.0 ! ! D51 D(14,15,16,17) -175.2194 -DE/DX = 0.0 ! ! D52 D(14,15,16,34) 0.2926 -DE/DX = 0.0 ! ! D53 D(20,15,16,17) -1.561 -DE/DX = 0.0 ! ! D54 D(20,15,16,34) 173.951 -DE/DX = 0.0 ! ! D55 D(14,15,20,3) 1.5929 -DE/DX = 0.0 ! ! D56 D(14,15,20,19) 178.1627 -DE/DX = 0.0 ! ! D57 D(16,15,20,3) -171.9435 -DE/DX = 0.0 ! ! D58 D(16,15,20,19) 4.6263 -DE/DX = 0.0 ! ! D59 D(15,16,17,2) 179.8947 -DE/DX = 0.0 ! ! D60 D(15,16,17,18) -3.5129 -DE/DX = 0.0 ! ! D61 D(34,16,17,2) 4.2256 -DE/DX = 0.0 ! ! D62 D(34,16,17,18) -179.1819 -DE/DX = 0.0 ! ! D63 D(2,17,18,19) -177.9903 -DE/DX = 0.0 ! ! D64 D(2,17,18,35) 5.63 -DE/DX = 0.0 ! ! D65 D(16,17,18,19) 5.4581 -DE/DX = 0.0 ! ! D66 D(16,17,18,35) -170.9216 -DE/DX = 0.0 ! ! D67 D(17,18,19,20) -2.3561 -DE/DX = 0.0 ! ! D68 D(35,18,19,20) 173.8502 -DE/DX = 0.0 ! ! D69 D(18,19,20,3) 173.8289 -DE/DX = 0.0 ! ! D70 D(18,19,20,15) -2.6531 -DE/DX = 0.0 ! ! D71 D(14,21,22,1) 4.315 -DE/DX = 0.0 ! ! D72 D(14,21,22,9) -179.0487 -DE/DX = 0.0 ! ! D73 D(36,21,22,1) -176.0484 -DE/DX = 0.0 ! ! D74 D(36,21,22,9) 0.5879 -DE/DX = 0.0 ! ! D75 D(1,23,24,9) 0.5342 -DE/DX = 0.0 ! ! D76 D(1,23,24,25) 179.5164 -DE/DX = 0.0 ! ! D77 D(37,23,24,9) -178.2365 -DE/DX = 0.0 ! ! D78 D(37,23,24,25) 0.7456 -DE/DX = 0.0 ! ! D79 D(9,24,25,26) -170.1665 -DE/DX = 0.0 ! ! D80 D(9,24,25,30) 9.7218 -DE/DX = 0.0 ! ! D81 D(23,24,25,26) 10.8997 -DE/DX = 0.0 ! ! D82 D(23,24,25,30) -169.212 -DE/DX = 0.0 ! ! D83 D(24,25,26,27) -179.7193 -DE/DX = 0.0 ! ! D84 D(24,25,26,38) 1.132 -DE/DX = 0.0 ! ! D85 D(30,25,26,27) 0.3923 -DE/DX = 0.0 ! ! D86 D(30,25,26,38) -178.7563 -DE/DX = 0.0 ! ! D87 D(24,25,30,29) 179.7402 -DE/DX = 0.0 ! ! D88 D(24,25,30,41) -0.1622 -DE/DX = 0.0 ! ! D89 D(26,25,30,29) -0.3687 -DE/DX = 0.0 ! ! D90 D(26,25,30,41) 179.7289 -DE/DX = 0.0 ! ! D91 D(25,26,27,28) -0.1379 -DE/DX = 0.0 ! ! D92 D(25,26,27,39) -179.8417 -DE/DX = 0.0 ! ! D93 D(38,26,27,28) 179.0259 -DE/DX = 0.0 ! ! D94 D(38,26,27,39) -0.6779 -DE/DX = 0.0 ! ! D95 D(26,27,28,29) -0.1448 -DE/DX = 0.0 ! ! D96 D(26,27,28,31) 179.9952 -DE/DX = 0.0 ! ! D97 D(39,27,28,29) 179.561 -DE/DX = 0.0 ! ! D98 D(39,27,28,31) -0.2989 -DE/DX = 0.0 ! ! D99 D(27,28,29,30) 0.1681 -DE/DX = 0.0 ! ! D100 D(27,28,29,40) -179.9276 -DE/DX = 0.0 ! ! D101 D(31,28,29,30) -179.9721 -DE/DX = 0.0 ! ! D102 D(31,28,29,40) -0.0678 -DE/DX = 0.0 ! ! D103 D(28,29,30,25) 0.0911 -DE/DX = 0.0 ! ! D104 D(28,29,30,41) 179.9921 -DE/DX = 0.0 ! ! D105 D(40,29,30,25) -179.8126 -DE/DX = 0.0 ! ! D106 D(40,29,30,41) 0.0884 -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 0.322391D+01 0.819435D+01 0.273334D+02 x 0.143893D-01 0.365740D-01 0.121998D+00 y -0.283516D+01 -0.720626D+01 -0.240375D+02 z 0.153468D+01 0.390077D+01 0.130116D+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 0.505722D+03 0.749402D+02 0.833822D+02 aniso 0.728130D+03 0.107898D+03 0.120052D+03 xx 0.192125D+03 0.284700D+02 0.316772D+02 yx -0.444176D+02 -0.658200D+01 -0.732347D+01 yy 0.402271D+03 0.596104D+02 0.663255D+02 zx -0.100143D+02 -0.148397D+01 -0.165114D+01 zy -0.182112D+03 -0.269862D+02 -0.300262D+02 zz 0.922769D+03 0.136740D+03 0.152144D+03 ---------------------------------------------------------------------- Dipole orientation: 16 4.09688997 17.70576688 -1.84007631 9 -0.14211153 8.82613247 -11.14257668 9 5.71429848 17.20334808 -12.45518070 8 5.09688417 13.76462638 -5.21637079 1 3.29689245 13.55052853 -4.99070249 7 9.09064116 8.14077280 -8.90372587 7 9.08392935 11.68839328 -11.29476662 7 8.85493555 12.26919584 -8.81834993 7 3.53323702 21.53909456 -4.88492123 7 -0.28793836 34.79275984 -0.88344470 6 9.22552243 9.19862619 -11.24115811 6 8.83909795 10.13404044 -7.42964323 6 8.35301382 14.82186862 -8.03523473 6 5.51308892 15.18392208 -7.43887020 6 3.91106006 14.15622740 -9.70656042 6 2.48550995 11.95517344 -9.39715124 6 1.22015256 10.94755418 -11.46461080 6 1.22969755 12.16202458 -13.81609883 6 2.71496669 14.27951737 -14.07276426 6 4.07224880 15.24506485 -12.10297653 6 4.83594968 17.86618836 -7.12209503 6 4.14102262 19.08258137 -4.90984273 6 3.26509199 20.55770196 -0.64283389 6 3.06216394 22.38474914 -2.53890137 6 2.35635441 25.04131703 -2.14052775 6 2.22397730 26.09416045 0.28681777 6 1.54320047 28.60254133 0.61890933 6 0.98723362 30.10159090 -1.49329510 6 1.12457736 29.07066726 -3.93039594 6 1.80615529 26.56081342 -4.24112439 6 0.28422849 32.68932124 -1.15827760 1 9.44829127 8.10515005 -12.95266881 1 8.64178337 10.14634745 -5.39893909 1 2.44105118 10.92893411 -7.62603865 1 -0.01022318 11.46236110 -15.30297783 1 4.86505279 19.04889437 -8.79554795 1 2.92678997 20.78391134 1.36079542 1 2.67790754 24.96719205 1.93926360 1 1.44668898 29.41470090 2.49916477 1 0.69404589 30.24163489 -5.55786106 1 1.91924720 25.74015622 -6.11613415 1 8.92872263 16.06916527 -9.56486816 1 9.43086223 15.25975495 -6.32860463 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.322391D+01 0.819435D+01 0.273334D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.322391D+01 0.819435D+01 0.273334D+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 0.505722D+03 0.749402D+02 0.833822D+02 aniso 0.728130D+03 0.107898D+03 0.120052D+03 xx 0.191999D+03 0.284513D+02 0.316563D+02 yx -0.325921D+02 -0.482965D+01 -0.537371D+01 yy 0.652171D+03 0.966417D+02 0.107528D+03 zx 0.313045D+02 0.463885D+01 0.516141D+01 zy 0.317423D+03 0.470372D+02 0.523360D+02 zz 0.672995D+03 0.997276D+02 0.110962D+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,2.188521207,5.3223690146 ,7.7664894653\F,-0.0890984577,7.408600953,1.3008642517\F,3.0186267035, 10.1380051355,4.8548654381\O,2.7041677783,5.9021742822,5.0795442381\H, 1.7518977548,5.7406888313,5.0410083185\N,4.8009213875,6.2070546034,1.5 240903663\N,4.7967145758,8.2134455183,2.5727393863\N,4.6822042343,7.20 69902922,3.4673878692\N,1.8884556542,7.7042084762,8.78471645\N,-0.1054 942786,9.175428847,15.9695582877\C,4.8682643879,7.561495344,1.42725233 13\C,4.6740988069,6.0228380554,2.8236149167\C,4.4220440507,7.484896018 9,4.8537748642\C,2.9211588266,7.2945764848,5.1791973963\C,2.0666108942 ,8.088743139,4.1334836524\C,1.3098858923,7.3882765815,3.1904931327\C,0 .6339956001,8.0947933887,2.203765698\C,0.6352015906,9.4950525389,2.176 5674534\C,1.4235351012,10.1500078571,3.093816664\C,2.1477793097,9.4784 753341,4.0361441457\C,2.5673597053,7.8219013038,6.508833609\C,2.206561 9137,7.097836702,7.6338215154\C,1.7551996362,5.4824768698,9.3972431419 \C,1.6459089223,6.8248144064,9.7703426687\C,1.277094909,7.3076518765,1 1.1086424305\C,1.2142595876,6.4430814162,12.2103739714\C,0.8583270447, 6.9194695763,13.4629564188\C,0.5612467155,8.2792669671,13.6298044214\C ,0.6267180314,9.1539060755,12.535804495\C,0.9831228778,8.6672062907,11 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Elapsed time: 0 days 0 hours 41 minutes 1.3 seconds. File lengths (MBytes): RWF= 1414 Int= 0 D2E= 0 Chk= 36 Scr= 1 Normal termination of Gaussian 16 at Tue Apr 4 11:00:57 2023.